Entering Link 1 = C:\G09W\l1.exe PID= 4352. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 21-Mar-2011 ****************************************** %chk=H:\Chemistry\Year 3\Term 2\Labs\Computational\Module 3\Chair Boat TS\Chair_ TS_HF_IRC.chk ---------------------------------------------------------------------- # irc=(forward,maxpoints=50,calcfc,stepsize=5) rhf/3-21g geom=connecti vity ---------------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,39=5,42=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=1,39=5,42=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=1,39=5,42=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; --------------- Chair TS HF IRC --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.41247 -0.00164 0.27771 H 1.80411 -0.00215 1.27974 C 0.97846 1.20505 -0.25666 H 1.30322 2.12425 0.19871 H 0.82454 1.27712 -1.31736 C 0.97563 -1.20722 -0.25689 H 0.82132 -1.27867 -1.3176 H 1.29821 -2.1273 0.19823 C -1.41251 0.0016 -0.27767 H -1.80428 0.00201 -1.27965 C -0.97849 -1.20506 0.25686 H -1.30333 -2.12433 -0.19832 H -0.82424 -1.27697 1.31755 C -0.97558 1.20725 0.25666 H -0.82128 1.27891 1.31733 H -1.29817 2.12724 -0.19866 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 = 0.050 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 1.412474 -0.001637 0.277711 2 1 0 1.804107 -0.002149 1.279745 3 6 0 0.978464 1.205049 -0.256658 4 1 0 1.303222 2.124248 0.198708 5 1 0 0.824539 1.277119 -1.317360 6 6 0 0.975631 -1.207218 -0.256892 7 1 0 0.821322 -1.278665 -1.317597 8 1 0 1.298206 -2.127304 0.198233 9 6 0 -1.412510 0.001597 -0.277672 10 1 0 -1.804283 0.002011 -1.279652 11 6 0 -0.978493 -1.205058 0.256856 12 1 0 -1.303326 -2.124326 -0.198324 13 1 0 -0.824243 -1.276971 1.317549 14 6 0 -0.975581 1.207249 0.256660 15 1 0 -0.821275 1.278911 1.317334 16 1 0 -1.298173 2.127236 -0.198661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075848 0.000000 3 C 1.389247 2.121214 0.000000 4 H 2.130156 2.437434 1.075989 0.000000 5 H 2.127236 3.056310 1.074232 1.801451 0.000000 6 C 1.389265 2.121277 2.412268 3.378394 2.705429 7 H 2.127267 3.056393 2.705387 3.756491 2.555786 8 H 2.130219 2.437599 3.378422 4.251554 3.756524 9 C 2.879061 3.573819 2.676844 3.479624 2.777102 10 H 3.573922 4.423913 3.199608 4.043021 2.921990 11 C 2.676822 3.199399 3.146743 4.036568 3.448229 12 H 3.479653 4.042828 4.036670 5.000210 4.165318 13 H 2.776805 2.921442 3.447943 4.164877 4.023010 14 C 2.676687 3.199376 2.020344 2.457068 2.392248 15 H 2.776734 2.921499 2.392063 2.545467 3.106496 16 H 3.479459 4.042784 2.457003 2.631571 2.545603 6 7 8 9 10 6 C 0.000000 7 H 1.074249 0.000000 8 H 1.075989 1.801484 0.000000 9 C 2.676729 2.776782 3.479466 0.000000 10 H 3.199405 2.921536 4.042718 1.075848 0.000000 11 C 2.020530 2.392416 2.457098 1.389283 2.121274 12 H 2.457267 2.545985 2.631584 2.130202 2.437527 13 H 2.392337 3.106748 2.545727 2.127328 3.056424 14 C 3.146524 3.447740 4.036429 1.389250 2.121226 15 H 3.447882 4.022708 4.164959 2.127237 3.056324 16 H 4.036354 4.164665 4.999981 2.130178 2.437472 11 12 13 14 15 11 C 0.000000 12 H 1.075992 0.000000 13 H 1.074260 1.801500 0.000000 14 C 2.412309 3.378434 2.705502 0.000000 15 H 2.705445 3.756542 2.555884 1.074233 0.000000 16 H 3.378443 4.251564 3.756611 1.075991 1.801479 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5908339 4.0337372 2.4717241 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7615287259 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.619322464 A.U. after 11 cycles Convg = 0.3175D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 3.90D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 2.86D-07 1.35D-04. 44 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.33D-09 9.36D-06. 4 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 7.60D-12 4.89D-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 -- -11.15034 -1.10055 -1.03226 -0.95522 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74766 -0.65471 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50792 -0.50754 -0.50298 Alpha occ. eigenvalues -- -0.47902 -0.33711 -0.28106 Alpha virt. eigenvalues -- 0.14414 0.20678 0.28003 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32783 0.33095 0.34109 0.37756 0.38022 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41867 0.53029 0.53982 Alpha virt. eigenvalues -- 0.57311 0.57355 0.88002 0.88843 0.89367 Alpha virt. eigenvalues -- 0.93601 0.97945 0.98264 1.06959 1.07133 Alpha virt. eigenvalues -- 1.07492 1.09164 1.12128 1.14695 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28951 1.29574 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40630 1.41956 1.43380 Alpha virt. eigenvalues -- 1.45975 1.48859 1.61262 1.62741 1.67684 Alpha virt. eigenvalues -- 1.77715 1.95842 2.00061 2.28239 2.30813 Alpha virt. eigenvalues -- 2.75423 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303760 0.407688 0.438416 -0.044480 -0.049736 0.438494 2 H 0.407688 0.468736 -0.042383 -0.002379 0.002275 -0.042371 3 C 0.438416 -0.042383 5.373197 0.387647 0.397082 -0.112878 4 H -0.044480 -0.002379 0.387647 0.471760 -0.024078 0.003386 5 H -0.049736 0.002275 0.397082 -0.024078 0.474400 0.000553 6 C 0.438494 -0.042371 -0.112878 0.003386 0.000553 5.373124 7 H -0.049738 0.002274 0.000554 -0.000042 0.001856 0.397083 8 H -0.044472 -0.002377 0.003386 -0.000062 -0.000042 0.387641 9 C -0.052653 0.000010 -0.055800 0.001083 -0.006383 -0.055811 10 H 0.000010 0.000004 0.000217 -0.000016 0.000398 0.000216 11 C -0.055798 0.000216 -0.018447 0.000187 0.000460 0.093294 12 H 0.001083 -0.000016 0.000187 0.000000 -0.000011 -0.010543 13 H -0.006388 0.000398 0.000461 -0.000011 -0.000005 -0.020999 14 C -0.055830 0.000217 0.093339 -0.010556 -0.021004 -0.018457 15 H -0.006390 0.000398 -0.021016 -0.000564 0.000959 0.000461 16 H 0.001084 -0.000016 -0.010557 -0.000292 -0.000564 0.000187 7 8 9 10 11 12 1 C -0.049738 -0.044472 -0.052653 0.000010 -0.055798 0.001083 2 H 0.002274 -0.002377 0.000010 0.000004 0.000216 -0.000016 3 C 0.000554 0.003386 -0.055800 0.000217 -0.018447 0.000187 4 H -0.000042 -0.000062 0.001083 -0.000016 0.000187 0.000000 5 H 0.001856 -0.000042 -0.006383 0.000398 0.000460 -0.000011 6 C 0.397083 0.387641 -0.055811 0.000216 0.093294 -0.010543 7 H 0.474400 -0.024076 -0.006388 0.000398 -0.020992 -0.000562 8 H -0.024076 0.471744 0.001083 -0.000016 -0.010552 -0.000292 9 C -0.006388 0.001083 5.303732 0.407688 0.438484 -0.044477 10 H 0.000398 -0.000016 0.407688 0.468732 -0.042372 -0.002377 11 C -0.020992 -0.010552 0.438484 -0.042372 5.373102 0.387641 12 H -0.000562 -0.000292 -0.044477 -0.002377 0.387641 0.471746 13 H 0.000959 -0.000563 -0.049730 0.002274 0.397080 -0.024077 14 C 0.000461 0.000187 0.438421 -0.042381 -0.112862 0.003386 15 H -0.000005 -0.000011 -0.049738 0.002275 0.000554 -0.000042 16 H -0.000011 0.000000 -0.044476 -0.002378 0.003386 -0.000062 13 14 15 16 1 C -0.006388 -0.055830 -0.006390 0.001084 2 H 0.000398 0.000217 0.000398 -0.000016 3 C 0.000461 0.093339 -0.021016 -0.010557 4 H -0.000011 -0.010556 -0.000564 -0.000292 5 H -0.000005 -0.021004 0.000959 -0.000564 6 C -0.020999 -0.018457 0.000461 0.000187 7 H 0.000959 0.000461 -0.000005 -0.000011 8 H -0.000563 0.000187 -0.000011 0.000000 9 C -0.049730 0.438421 -0.049738 -0.044476 10 H 0.002274 -0.042381 0.002275 -0.002378 11 C 0.397080 -0.112862 0.000554 0.003386 12 H -0.024077 0.003386 -0.000042 -0.000062 13 H 0.474398 0.000555 0.001856 -0.000042 14 C 0.000555 5.373205 0.397087 0.387647 15 H 0.001856 0.397087 0.474406 -0.024074 16 H -0.000042 0.387647 -0.024074 0.471749 Mulliken atomic charges: 1 1 C -0.225048 2 H 0.207326 3 C -0.433404 4 H 0.218415 5 H 0.223838 6 C -0.433380 7 H 0.223828 8 H 0.218422 9 C -0.225045 10 H 0.207330 11 C -0.433381 12 H 0.218417 13 H 0.223834 14 C -0.433414 15 H 0.223843 16 H 0.218419 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017723 3 C 0.008849 6 C 0.008871 9 C -0.017715 11 C 0.008870 14 C 0.008847 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.373656 2 H 0.467420 3 C -0.980298 4 H 0.531918 5 H 0.401502 6 C -0.980266 7 H 0.401463 8 H 0.531924 9 C -0.373710 10 H 0.467449 11 C -0.980254 12 H 0.531953 13 H 0.401466 14 C -0.980259 15 H 0.401440 16 H 0.531908 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.093764 2 H 0.000000 3 C -0.046878 4 H 0.000000 5 H 0.000000 6 C -0.046880 7 H 0.000000 8 H 0.000000 9 C 0.093739 10 H 0.000000 11 C -0.046835 12 H 0.000000 13 H 0.000000 14 C -0.046910 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8753 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3759 YY= -35.6417 ZZ= -36.8764 XY= 0.0109 XZ= 2.0250 YZ= -0.0026 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4112 YY= 3.3229 ZZ= 2.0883 XY= 0.0109 XZ= 2.0250 YZ= -0.0026 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0010 YYY= -0.0016 ZZZ= -0.0001 XYY= 0.0000 XXY= -0.0005 XXZ= -0.0016 XZZ= 0.0008 YZZ= 0.0004 YYZ= 0.0000 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6443 YYYY= -308.2012 ZZZZ= -86.4992 XXXY= 0.0744 XXXZ= 13.2335 YYYX= 0.0234 YYYZ= -0.0150 ZZZX= 2.6545 ZZZY= -0.0040 XXYY= -111.4790 XXZZ= -73.4631 YYZZ= -68.8255 XXYZ= -0.0061 YYXZ= 4.0250 ZZXY= 0.0032 N-N= 2.317615287259D+02 E-N=-1.001863924458D+03 KE= 2.312268551269D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.868 0.009 69.189 7.399 -0.009 45.878 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 -0.000007627 -0.000038122 0.000013379 2 1 0.000006571 -0.000007225 -0.000000035 3 6 -0.000010882 0.000023327 -0.000019554 4 1 -0.000000486 0.000001397 0.000004329 5 1 -0.000006206 0.000001898 -0.000008828 6 6 0.000012872 -0.000003798 0.000001395 7 1 -0.000005197 -0.000002515 0.000007120 8 1 0.000006998 0.000002937 0.000003836 9 6 0.000012240 -0.000039312 -0.000008484 10 1 -0.000005169 -0.000005183 0.000000563 11 6 -0.000008946 0.000027058 -0.000002273 12 1 0.000003419 0.000001435 -0.000003644 13 1 -0.000001870 0.000001663 -0.000015406 14 6 0.000019212 0.000032444 0.000018602 15 1 -0.000008398 0.000006130 0.000008336 16 1 -0.000006533 -0.000002133 0.000000664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039312 RMS 0.000013080 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 0.0500 bohr. Integration on MW PES will use step size of 0.1572 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412478 0.001836 0.277711 2 1 0 1.804108 -0.000705 1.279745 3 6 0 0.989852 1.203295 -0.258268 4 1 0 1.303176 2.124807 0.199794 5 1 0 0.819271 1.275929 -1.315960 6 6 0 0.964241 -1.208947 -0.255281 7 1 0 0.826583 -1.279867 -1.318997 8 1 0 1.298261 -2.126746 0.197145 9 6 0 -1.412506 0.005070 -0.277673 10 1 0 -1.804279 0.003454 -1.279654 11 6 0 -0.967105 -1.206813 0.255245 12 1 0 -1.303370 -2.123767 -0.197238 13 1 0 -0.829507 -1.278160 1.318951 14 6 0 -0.986971 1.205521 0.258270 15 1 0 -0.816008 1.277709 1.315931 16 1 0 -1.298120 2.127795 -0.199749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075850 0.000000 3 C 1.381807 2.116156 0.000000 4 H 2.127211 2.436192 1.075722 0.000000 5 H 2.124853 3.055714 1.073818 1.803405 0.000000 6 C 1.396779 2.126389 2.412380 3.381698 2.705673 7 H 2.129674 3.057004 2.705161 3.758414 2.555809 8 H 2.133166 2.438842 3.375158 4.251556 3.754613 9 C 2.879062 3.573820 2.684669 3.477958 2.770190 10 H 3.573922 4.423912 3.207805 4.042917 2.916081 11 C 2.669036 3.191225 3.146744 4.031990 3.438580 12 H 3.481321 4.042930 4.041279 5.000210 4.161139 13 H 2.783714 2.927346 3.457645 4.169057 4.023009 14 C 2.684510 3.207571 2.043195 2.468457 2.397012 15 H 2.769820 2.915589 2.396825 2.540527 3.098547 16 H 3.477788 4.042676 2.468388 2.631802 2.540659 6 7 8 9 10 6 C 0.000000 7 H 1.074929 0.000000 8 H 1.076389 1.799547 0.000000 9 C 2.668945 2.783692 3.481142 0.000000 10 H 3.191232 2.927439 4.042826 1.075850 0.000000 11 C 1.997683 2.387654 2.445718 1.396797 2.126387 12 H 2.445879 2.550923 2.631355 2.133149 2.438771 13 H 2.387578 3.114708 2.550675 2.129736 3.057035 14 C 3.146525 3.457442 4.041042 1.381810 2.116168 15 H 3.438234 4.022704 4.160784 2.124852 3.055727 16 H 4.031774 4.168841 4.999983 2.127232 2.436230 11 12 13 14 15 11 C 0.000000 12 H 1.076392 0.000000 13 H 1.074940 1.799563 0.000000 14 C 2.412417 3.375167 2.705275 0.000000 15 H 2.705685 3.754629 2.555906 1.073819 0.000000 16 H 3.381745 4.251565 3.758533 1.075724 1.803431 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5908091 4.0335293 2.4716413 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7612077312 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.619631746 A.U. after 10 cycles Convg = 0.3797D-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 0.000009813 0.001899806 0.000099322 2 1 0.000018292 0.000061202 -0.000008426 3 6 0.006453906 -0.000821401 -0.001025995 4 1 0.000007962 -0.000010893 0.000034897 5 1 -0.000263535 -0.000068398 0.000154261 6 6 -0.006482832 -0.001104266 0.000849557 7 1 0.000229507 -0.000047281 0.000038518 8 1 0.000011146 0.000068942 -0.000066238 9 6 -0.000001484 0.001898720 -0.000094498 10 1 -0.000016751 0.000063250 0.000008932 11 6 0.006484297 -0.001087840 -0.000850466 12 1 -0.000000236 0.000067395 0.000066370 13 1 -0.000236765 -0.000042490 -0.000046754 14 6 -0.006447278 -0.000797487 0.001025388 15 1 0.000248737 -0.000064799 -0.000154868 16 1 -0.000014779 -0.000014460 -0.000030000 ------------------------------------------------------------------- Cartesian Forces: Max 0.006484297 RMS 0.001947880 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 = 0.15721 NET REACTION COORDINATE UP TO THIS POINT = 0.15721 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412467 0.005242 0.277790 2 1 0 1.804545 0.000652 1.279627 3 6 0 1.001229 1.201680 -0.259898 4 1 0 1.303534 2.125312 0.200713 5 1 0 0.813704 1.274687 -1.314314 6 6 0 0.952837 -1.210783 -0.253630 7 1 0 0.831366 -1.281057 -1.320037 8 1 0 1.298565 -2.126121 0.196003 9 6 0 -1.412480 0.008490 -0.277758 10 1 0 -1.804660 0.004841 -1.279560 11 6 0 -0.955688 -1.208636 0.253591 12 1 0 -1.303544 -2.123137 -0.196102 13 1 0 -0.834352 -1.279272 1.319991 14 6 0 -0.998365 1.203948 0.259909 15 1 0 -0.810605 1.276499 1.314309 16 1 0 -1.298550 2.128292 -0.200659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075837 0.000000 3 C 1.374660 2.111380 0.000000 4 H 2.124265 2.435005 1.075475 0.000000 5 H 2.122451 3.055071 1.073446 1.805215 0.000000 6 C 1.404415 2.131632 2.412956 3.385106 2.705913 7 H 2.131970 3.057468 2.704946 3.760182 2.555811 8 H 2.135971 2.439962 3.372019 4.251438 3.752551 9 C 2.879057 3.574180 2.692585 3.476579 2.762896 10 H 3.574247 4.424456 3.216387 4.043324 2.910248 11 C 2.661249 3.183397 3.146875 4.027665 3.428697 12 H 3.482999 4.043324 4.046042 5.000363 4.156722 13 H 2.790046 2.933191 3.467064 4.173072 4.022233 14 C 2.692457 3.216217 2.066054 2.480152 2.401411 15 H 2.762701 2.909983 2.401347 2.535777 3.089990 16 H 3.476473 4.043179 2.480141 2.632859 2.535839 6 7 8 9 10 6 C 0.000000 7 H 1.075601 0.000000 8 H 1.076820 1.797439 0.000000 9 C 2.661190 2.790003 3.482927 0.000000 10 H 3.183404 2.933224 4.043302 1.075837 0.000000 11 C 1.974778 2.382249 2.434493 1.404416 2.131626 12 H 2.434534 2.555419 2.631488 2.135970 2.439936 13 H 2.382230 3.121597 2.555355 2.131986 3.057468 14 C 3.146718 3.466900 4.045903 1.374663 2.111382 15 H 3.428518 4.022057 4.156565 2.122447 3.055064 16 H 4.027526 4.172913 5.000237 2.124261 2.434998 11 12 13 14 15 11 C 0.000000 12 H 1.076819 0.000000 13 H 1.075603 1.797440 0.000000 14 C 2.412970 3.372029 2.705006 0.000000 15 H 2.705932 3.752580 2.555888 1.073442 0.000000 16 H 3.385112 4.251434 3.760232 1.075474 1.805206 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5903513 4.0329493 2.4712303 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7579604519 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.620545609 A.U. after 10 cycles Convg = 0.7314D-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 0.000028309 0.003616710 0.000218489 2 1 0.000047169 0.000130646 -0.000008892 3 6 0.012549222 -0.001492362 -0.002006649 4 1 0.000060247 -0.000012135 0.000045904 5 1 -0.000497756 -0.000135263 0.000329564 6 6 -0.012637459 -0.002156478 0.001708743 7 1 0.000415464 -0.000088057 0.000066956 8 1 0.000001990 0.000124740 -0.000136890 9 6 -0.000016923 0.003621672 -0.000222626 10 1 -0.000045249 0.000131411 0.000007917 11 6 0.012640324 -0.002174482 -0.001706088 12 1 -0.000000901 0.000123994 0.000136370 13 1 -0.000416473 -0.000085807 -0.000068376 14 6 -0.012562445 -0.001458034 0.002007821 15 1 0.000495659 -0.000135523 -0.000326072 16 1 -0.000061178 -0.000011031 -0.000046171 ------------------------------------------------------------------- Cartesian Forces: Max 0.012640324 RMS 0.003791249 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 = 0.15715 NET REACTION COORDINATE UP TO THIS POINT = 0.31436 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412465 0.008541 0.277963 2 1 0 1.805187 0.002007 1.279527 3 6 0 1.012619 1.200251 -0.261571 4 1 0 1.304492 2.125772 0.201365 5 1 0 0.808113 1.273385 -1.312361 6 6 0 0.941386 -1.212670 -0.251960 7 1 0 0.835617 -1.282113 -1.320701 8 1 0 1.298744 -2.125460 0.194758 9 6 0 -1.412468 0.011792 -0.277935 10 1 0 -1.805285 0.006202 -1.279467 11 6 0 -0.944236 -1.210543 0.251922 12 1 0 -1.303713 -2.122473 -0.194857 13 1 0 -0.838610 -1.280309 1.320655 14 6 0 -1.009765 1.202550 0.261584 15 1 0 -0.805034 1.275190 1.312365 16 1 0 -1.299514 2.128759 -0.201311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075827 0.000000 3 C 1.367899 2.106878 0.000000 4 H 2.121366 2.433825 1.075216 0.000000 5 H 2.119954 3.054250 1.073001 1.806744 0.000000 6 C 1.412122 2.137065 2.413991 3.388591 2.706045 7 H 2.134073 3.057813 2.704666 3.761677 2.555660 8 H 2.138648 2.441173 3.369044 4.251241 3.750237 9 C 2.879111 3.574784 2.700694 3.475703 2.755474 10 H 3.574844 4.425378 3.225282 4.044274 2.904597 11 C 2.653466 3.175780 3.147202 4.023721 3.418714 12 H 3.484595 4.043820 4.050968 5.000731 4.152166 13 H 2.795653 2.938654 3.476156 4.176971 4.020675 14 C 2.700579 3.225130 2.088955 2.492339 2.405619 15 H 2.755302 2.904363 2.405567 2.531386 3.080818 16 H 3.475609 4.044146 2.492331 2.634958 2.531440 6 7 8 9 10 6 C 0.000000 7 H 1.076205 0.000000 8 H 1.077241 1.795087 0.000000 9 C 2.653414 2.795611 3.484530 0.000000 10 H 3.175786 2.938677 4.043800 1.075827 0.000000 11 C 1.951786 2.376161 2.423076 1.412123 2.137060 12 H 2.423112 2.559388 2.631461 2.138648 2.441150 13 H 2.376147 3.127268 2.559337 2.134086 3.057810 14 C 3.147063 3.476005 4.050843 1.367901 2.106878 15 H 3.418558 4.020519 4.152029 2.119954 3.054247 16 H 4.023598 4.176825 5.000619 2.121363 2.433818 11 12 13 14 15 11 C 0.000000 12 H 1.077242 0.000000 13 H 1.076204 1.795087 0.000000 14 C 2.414002 3.369053 2.704720 0.000000 15 H 2.706065 3.750268 2.555732 1.073002 0.000000 16 H 3.388596 4.251239 3.761723 1.075216 1.806740 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5894123 4.0319819 2.4704862 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7517651008 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.622014810 A.U. after 10 cycles Convg = 0.3506D-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 0.000012632 0.004956731 0.000375155 2 1 0.000096356 0.000178134 -0.000020364 3 6 0.018033530 -0.001978621 -0.002883144 4 1 0.000169525 0.000014474 0.000049524 5 1 -0.000706442 -0.000187939 0.000423835 6 6 -0.018167987 -0.003025623 0.002602276 7 1 0.000525786 -0.000124091 0.000057157 8 1 -0.000014629 0.000156235 -0.000186502 9 6 0.000001227 0.004961525 -0.000379020 10 1 -0.000094540 0.000178702 0.000019594 11 6 0.018166791 -0.003059448 -0.002602635 12 1 0.000016549 0.000157082 0.000186773 13 1 -0.000526376 -0.000121739 -0.000056466 14 6 -0.018046736 -0.001931189 0.002887816 15 1 0.000704015 -0.000189229 -0.000424447 16 1 -0.000169700 0.000014996 -0.000049553 ------------------------------------------------------------------- Cartesian Forces: Max 0.018167987 RMS 0.005437349 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 = 0.15716 NET REACTION COORDINATE UP TO THIS POINT = 0.47153 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412455 0.011660 0.278200 2 1 0 1.806050 0.003273 1.279387 3 6 0 1.024039 1.198988 -0.263305 4 1 0 1.306123 2.126204 0.201771 5 1 0 0.802662 1.272074 -1.310254 6 6 0 0.929891 -1.214543 -0.250235 7 1 0 0.839291 -1.283085 -1.321048 8 1 0 1.298673 -2.124742 0.193534 9 6 0 -1.412449 0.014914 -0.278174 10 1 0 -1.806136 0.007472 -1.279332 11 6 0 -0.932743 -1.212438 0.250196 12 1 0 -1.303630 -2.121752 -0.193632 13 1 0 -0.842288 -1.281264 1.321004 14 6 0 -1.021193 1.201316 0.263320 15 1 0 -0.799598 1.273868 1.310259 16 1 0 -1.301145 2.129198 -0.201718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075807 0.000000 3 C 1.361559 2.102659 0.000000 4 H 2.118595 2.432698 1.074988 0.000000 5 H 2.117469 3.053339 1.072590 1.808102 0.000000 6 C 1.419749 2.142539 2.415402 3.392117 2.706121 7 H 2.135995 3.058039 2.704373 3.762999 2.555443 8 H 2.141105 2.442326 3.366201 4.250961 3.747767 9 C 2.879174 3.575593 2.709008 3.475418 2.748156 10 H 3.575647 4.426617 3.234487 4.045844 2.899311 11 C 2.645591 3.168307 3.147643 4.020125 3.408729 12 H 3.485856 4.044209 4.055886 5.001229 4.147453 13 H 2.800528 2.943715 3.484948 4.180813 4.018571 14 C 2.708901 3.234347 2.111945 2.505116 2.409894 15 H 2.747998 2.899097 2.409847 2.527704 3.071536 16 H 3.475329 4.045724 2.505107 2.638306 2.527750 6 7 8 9 10 6 C 0.000000 7 H 1.076823 0.000000 8 H 1.077679 1.792590 0.000000 9 C 2.645544 2.800486 3.485802 0.000000 10 H 3.168313 2.943733 4.044194 1.075807 0.000000 11 C 1.928689 2.369368 2.411374 1.419749 2.142534 12 H 2.411400 2.562527 2.630948 2.141104 2.442304 13 H 2.369359 3.131797 2.562491 2.136008 3.058037 14 C 3.147514 3.484806 4.055775 1.361561 2.102659 15 H 3.408587 4.018425 4.147332 2.117468 3.053335 16 H 4.020010 4.180674 5.001128 2.118592 2.432691 11 12 13 14 15 11 C 0.000000 12 H 1.077679 0.000000 13 H 1.076823 1.792590 0.000000 14 C 2.415410 3.366208 2.704423 0.000000 15 H 2.706137 3.747796 2.555511 1.072590 0.000000 16 H 3.392120 4.250958 3.763042 1.074988 1.808097 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5881958 4.0306167 2.4694740 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7442031995 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.623965519 A.U. after 10 cycles Convg = 0.7520D-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 -0.000012938 0.005848351 0.000581323 2 1 0.000160922 0.000205255 -0.000030812 3 6 0.022692628 -0.002187393 -0.003698988 4 1 0.000342661 0.000038873 0.000026260 5 1 -0.000861229 -0.000229952 0.000506140 6 6 -0.022862675 -0.003715121 0.003432470 7 1 0.000553831 -0.000148441 0.000073802 8 1 -0.000059415 0.000178854 -0.000221042 9 6 0.000028603 0.005852480 -0.000584873 10 1 -0.000159263 0.000205915 0.000030079 11 6 0.022859645 -0.003760051 -0.003432050 12 1 0.000060888 0.000178998 0.000221077 13 1 -0.000554396 -0.000146141 -0.000073677 14 6 -0.022705831 -0.002129993 0.003702271 15 1 0.000859235 -0.000231593 -0.000505654 16 1 -0.000342664 0.000039958 -0.000026323 ------------------------------------------------------------------- Cartesian Forces: Max 0.022862675 RMS 0.006825863 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 = 0.15717 NET REACTION COORDINATE UP TO THIS POINT = 0.62869 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412434 0.014561 0.278505 2 1 0 1.807149 0.004416 1.279207 3 6 0 1.035496 1.197911 -0.265114 4 1 0 1.308589 2.126622 0.201882 5 1 0 0.797447 1.270774 -1.308033 6 6 0 0.918362 -1.216381 -0.248440 7 1 0 0.842293 -1.283979 -1.321073 8 1 0 1.298258 -2.123991 0.192358 9 6 0 -1.412420 0.017816 -0.278480 10 1 0 -1.807227 0.008619 -1.279156 11 6 0 -0.921215 -1.214299 0.248402 12 1 0 -1.303208 -2.121000 -0.192456 13 1 0 -0.845293 -1.282146 1.321029 14 6 0 -1.032656 1.200267 0.265131 15 1 0 -0.794393 1.272558 1.308040 16 1 0 -1.303610 2.129623 -0.201830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075783 0.000000 3 C 1.355699 2.098764 0.000000 4 H 2.116001 2.431657 1.074789 0.000000 5 H 2.115037 3.052372 1.072220 1.809306 0.000000 6 C 1.427233 2.148021 2.417189 3.395694 2.706159 7 H 2.137735 3.058164 2.704099 3.764177 2.555180 8 H 2.143329 2.443425 3.363533 4.250636 3.745185 9 C 2.879244 3.576618 2.717553 3.475875 2.741058 10 H 3.576668 4.428200 3.244036 4.048175 2.894511 11 C 2.637597 3.160980 3.148201 4.016957 3.398805 12 H 3.486708 4.044441 4.060786 5.001928 4.142631 13 H 2.804574 2.948294 3.493408 4.184663 4.015964 14 C 2.717452 3.243903 2.135045 2.518643 2.414352 15 H 2.740910 2.894311 2.414308 2.524984 3.062319 16 H 3.475788 4.048061 2.518632 2.643213 2.525024 6 7 8 9 10 6 C 0.000000 7 H 1.077449 0.000000 8 H 1.078137 1.789971 0.000000 9 C 2.637554 2.804532 3.486660 0.000000 10 H 3.160986 2.948308 4.044430 1.075783 0.000000 11 C 1.905492 2.361793 2.399321 1.427233 2.148017 12 H 2.399343 2.564675 2.629775 2.143329 2.443405 13 H 2.361787 3.135068 2.564647 2.137747 3.058162 14 C 3.148081 3.493273 4.060683 1.355701 2.098763 15 H 3.398673 4.015826 4.142521 2.115037 3.052369 16 H 4.016849 4.184529 5.001833 2.115998 2.431650 11 12 13 14 15 11 C 0.000000 12 H 1.078138 0.000000 13 H 1.077449 1.789971 0.000000 14 C 2.417194 3.363540 2.704145 0.000000 15 H 2.706173 3.745212 2.555244 1.072220 0.000000 16 H 3.395696 4.250634 3.764216 1.074789 1.809301 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5866857 4.0288092 2.4681783 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7342696948 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.626310661 A.U. after 11 cycles Convg = 0.1781D-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 -0.000054381 0.006276498 0.000816034 2 1 0.000234790 0.000210625 -0.000041763 3 6 0.026439517 -0.002150150 -0.004439376 4 1 0.000577342 0.000061231 -0.000022895 5 1 -0.000949159 -0.000257482 0.000574391 6 6 -0.026605890 -0.004186646 0.004178044 7 1 0.000504139 -0.000159649 0.000113703 8 1 -0.000138836 0.000196764 -0.000238771 9 6 0.000070676 0.006280018 -0.000819353 10 1 -0.000233217 0.000211433 0.000041155 11 6 0.026601274 -0.004240914 -0.004177789 12 1 0.000140311 0.000196776 0.000238863 13 1 -0.000504719 -0.000157551 -0.000113542 14 6 -0.026451805 -0.002084491 0.004442603 15 1 0.000947230 -0.000259410 -0.000574105 16 1 -0.000577273 0.000062946 0.000022800 ------------------------------------------------------------------- Cartesian Forces: Max 0.026605890 RMS 0.007928779 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 = 0.15717 NET REACTION COORDINATE UP TO THIS POINT = 0.78586 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412396 0.017212 0.278876 2 1 0 1.808493 0.005404 1.278988 3 6 0 1.046995 1.197025 -0.267006 4 1 0 1.312036 2.127032 0.201659 5 1 0 0.792565 1.269515 -1.305733 6 6 0 0.906813 -1.218159 -0.246571 7 1 0 0.844547 -1.284789 -1.320776 8 1 0 1.297409 -2.123219 0.191259 9 6 0 -1.412376 0.020468 -0.278853 10 1 0 -1.808563 0.009612 -1.278940 11 6 0 -0.909668 -1.216100 0.246532 12 1 0 -1.302353 -2.120228 -0.191356 13 1 0 -0.847550 -1.282947 1.320733 14 6 0 -1.044160 1.199410 0.267024 15 1 0 -0.789520 1.271289 1.305741 16 1 0 -1.307057 2.130043 -0.201608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075758 0.000000 3 C 1.350357 2.095218 0.000000 4 H 2.113617 2.430722 1.074620 0.000000 5 H 2.112685 3.051371 1.071888 1.810364 0.000000 6 C 1.434520 2.153477 2.419335 3.399326 2.706177 7 H 2.139286 3.058196 2.703852 3.765220 2.554877 8 H 2.145307 2.444463 3.361061 4.250289 3.742525 9 C 2.879308 3.577862 2.726340 3.477201 2.734294 10 H 3.577908 4.430136 3.253947 4.051393 2.890318 11 C 2.629465 3.153797 3.148877 4.014290 3.389012 12 H 3.487066 4.044451 4.065627 5.002870 4.137737 13 H 2.807710 2.952314 3.501496 4.188567 4.012899 14 C 2.726243 3.253821 2.158268 2.533065 2.419098 15 H 2.734154 2.890130 2.419056 2.523457 3.053325 16 H 3.477117 4.051284 2.533053 2.649959 2.523492 6 7 8 9 10 6 C 0.000000 7 H 1.078069 0.000000 8 H 1.078607 1.787260 0.000000 9 C 2.629425 2.807669 3.487024 0.000000 10 H 3.153803 2.952324 4.044442 1.075758 0.000000 11 C 1.882221 2.353390 2.386861 1.434520 2.153474 12 H 2.386878 2.565682 2.627768 2.145307 2.444444 13 H 2.353386 3.136999 2.565661 2.139297 3.058194 14 C 3.148763 3.501366 4.065531 1.350359 2.095217 15 H 3.388888 4.012767 4.137635 2.112685 3.051369 16 H 4.014186 4.188438 5.002781 2.113614 2.430716 11 12 13 14 15 11 C 0.000000 12 H 1.078608 0.000000 13 H 1.078069 1.787260 0.000000 14 C 2.419339 3.361067 2.703896 0.000000 15 H 2.706190 3.742550 2.554938 1.071887 0.000000 16 H 3.399327 4.250286 3.765258 1.074620 1.810360 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5849089 4.0265217 2.4665991 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7217607856 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.628959491 A.U. after 11 cycles Convg = 0.1717D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114372 0.006287791 0.001058979 2 1 0.000311781 0.000194249 -0.000054537 3 6 0.029272130 -0.001922921 -0.005083865 4 1 0.000865267 0.000080516 -0.000094379 5 1 -0.000968581 -0.000268259 0.000622855 6 6 -0.029362194 -0.004428211 0.004820943 7 1 0.000389338 -0.000159527 0.000167485 8 1 -0.000250173 0.000208146 -0.000239693 9 6 0.000130471 0.006290820 -0.001062027 10 1 -0.000310395 0.000195186 0.000053944 11 6 0.029356645 -0.004489393 -0.004820637 12 1 0.000251552 0.000207833 0.000239772 13 1 -0.000389884 -0.000157760 -0.000167395 14 6 -0.029283290 -0.001851005 0.005086792 15 1 0.000966775 -0.000270301 -0.000622560 16 1 -0.000865071 0.000082836 0.000094324 ------------------------------------------------------------------- Cartesian Forces: Max 0.029362194 RMS 0.008744204 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 = 0.15717 NET REACTION COORDINATE UP TO THIS POINT = 0.94303 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412337 0.019594 0.279313 2 1 0 1.810083 0.006205 1.278723 3 6 0 1.058539 1.196330 -0.268984 4 1 0 1.316609 2.127435 0.201067 5 1 0 0.788109 1.268327 -1.303388 6 6 0 0.895268 -1.219855 -0.244624 7 1 0 0.846000 -1.285509 -1.320169 8 1 0 1.296049 -2.122439 0.190262 9 6 0 -1.412311 0.022852 -0.279291 10 1 0 -1.810148 0.010417 -1.278677 11 6 0 -0.898126 -1.217821 0.244586 12 1 0 -1.300987 -2.119450 -0.190359 13 1 0 -0.849005 -1.283660 1.320126 14 6 0 -1.055708 1.198743 0.269002 15 1 0 -0.785072 1.270092 1.303397 16 1 0 -1.311629 2.130458 -0.201015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075734 0.000000 3 C 1.345552 2.092036 0.000000 4 H 2.111463 2.429913 1.074478 0.000000 5 H 2.110435 3.050358 1.071591 1.811288 0.000000 6 C 1.441563 2.158865 2.421818 3.403016 2.706200 7 H 2.140648 3.058140 2.703644 3.766141 2.554548 8 H 2.147035 2.445425 3.358801 4.249937 3.739824 9 C 2.879355 3.579317 2.735371 3.479514 2.727972 10 H 3.579361 4.432425 3.264235 4.055616 2.886847 11 C 2.621191 3.146756 3.149669 4.012192 3.379430 12 H 3.486865 4.044177 4.070374 5.004104 4.132819 13 H 2.809881 2.955709 3.509180 4.192582 4.009440 14 C 2.735278 3.264115 2.181622 2.548524 2.424235 15 H 2.727838 2.886668 2.424195 2.523338 3.044705 16 H 3.479432 4.055510 2.548511 2.658818 2.523369 6 7 8 9 10 6 C 0.000000 7 H 1.078673 0.000000 8 H 1.079077 1.784488 0.000000 9 C 2.621153 2.809840 3.486827 0.000000 10 H 3.146762 2.955717 4.044170 1.075733 0.000000 11 C 1.858922 2.344144 2.373960 1.441562 2.158861 12 H 2.373974 2.565439 2.624781 2.147035 2.445406 13 H 2.344142 3.137548 2.565424 2.140659 3.058138 14 C 3.149561 3.509055 4.070284 1.345553 2.092035 15 H 3.379312 4.009313 4.132723 2.110435 3.050356 16 H 4.012093 4.192457 5.004019 2.111461 2.429907 11 12 13 14 15 11 C 0.000000 12 H 1.079078 0.000000 13 H 1.078673 1.784489 0.000000 14 C 2.421820 3.358807 2.703685 0.000000 15 H 2.706210 3.739849 2.554606 1.071591 0.000000 16 H 3.403016 4.249934 3.766177 1.074478 1.811284 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5829097 4.0237006 2.4647351 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7065661663 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.631824963 A.U. after 11 cycles Convg = 0.1625D-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 -0.000192966 0.005965262 0.001289833 2 1 0.000388170 0.000158207 -0.000068019 3 6 0.031257397 -0.001574733 -0.005618807 4 1 0.001192436 0.000096468 -0.000182524 5 1 -0.000925642 -0.000261737 0.000649763 6 6 -0.031156919 -0.004451571 0.005343268 7 1 0.000228103 -0.000149876 0.000226194 8 1 -0.000383373 0.000209927 -0.000225348 9 6 0.000208317 0.005967942 -0.001292673 10 1 -0.000386954 0.000159295 0.000067492 11 6 0.031150963 -0.004517424 -0.005343010 12 1 0.000384667 0.000209276 0.000225436 13 1 -0.000228593 -0.000148541 -0.000226101 14 6 -0.031267152 -0.001498545 0.005621520 15 1 0.000923958 -0.000263689 -0.000649472 16 1 -0.001192413 0.000099739 0.000182448 ------------------------------------------------------------------- Cartesian Forces: Max 0.031267152 RMS 0.009289722 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 = 0.15717 NET REACTION COORDINATE UP TO THIS POINT = 1.10020 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412250 0.021697 0.279811 2 1 0 1.811923 0.006782 1.278408 3 6 0 1.070135 1.195816 -0.271048 4 1 0 1.322434 2.127828 0.200075 5 1 0 0.784163 1.267245 -1.301031 6 6 0 0.883765 -1.221450 -0.242604 7 1 0 0.846625 -1.286133 -1.319273 8 1 0 1.294131 -2.121669 0.189385 9 6 0 -1.412219 0.024956 -0.279790 10 1 0 -1.811983 0.010999 -1.278364 11 6 0 -0.886625 -1.219441 0.242566 12 1 0 -1.299064 -2.118684 -0.189481 13 1 0 -0.849632 -1.284279 1.319231 14 6 0 -1.067308 1.198258 0.271068 15 1 0 -0.781133 1.269002 1.301041 16 1 0 -1.317454 2.130866 -0.200023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075712 0.000000 3 C 1.341284 2.089226 0.000000 4 H 2.109552 2.429247 1.074364 0.000000 5 H 2.108305 3.049355 1.071330 1.812087 0.000000 6 C 1.448320 2.164142 2.424607 3.406767 2.706251 7 H 2.141827 3.058002 2.703480 3.766954 2.554208 8 H 2.148522 2.446300 3.356766 4.249605 3.737131 9 C 2.879373 3.580978 2.744644 3.482911 2.722188 10 H 3.581020 4.435064 3.274917 4.060951 2.884205 11 C 2.612783 3.139865 3.150583 4.010730 3.370138 12 H 3.486071 4.043581 4.075005 5.005684 4.127941 13 H 2.811064 2.958442 3.516442 4.196767 4.005663 14 C 2.744554 3.274801 2.205121 2.565153 2.429856 15 H 2.722059 2.884034 2.429818 2.524818 3.036600 16 H 3.482832 4.060849 2.565140 2.670037 2.524847 6 7 8 9 10 6 C 0.000000 7 H 1.079250 0.000000 8 H 1.079541 1.781693 0.000000 9 C 2.612747 2.811023 3.486037 0.000000 10 H 3.139870 2.958449 4.043575 1.075712 0.000000 11 C 1.835667 2.334083 2.360623 1.448319 2.164139 12 H 2.360634 2.563894 2.620727 2.148523 2.446283 13 H 2.334082 3.136717 2.563883 2.141837 3.058000 14 C 3.150481 3.516322 4.074921 1.341285 2.089226 15 H 3.370026 4.005541 4.127850 2.108305 3.049353 16 H 4.010636 4.196646 5.005604 2.109550 2.429242 11 12 13 14 15 11 C 0.000000 12 H 1.079541 0.000000 13 H 1.079249 1.781694 0.000000 14 C 2.424608 3.356772 2.703519 0.000000 15 H 2.706260 3.737154 2.554264 1.071329 0.000000 16 H 3.406766 4.249603 3.766989 1.074364 1.812084 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5807433 4.0202638 2.4625786 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6884201934 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.634828164 A.U. after 11 cycles Convg = 0.1503D-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 -0.000285908 0.005408469 0.001492213 2 1 0.000459351 0.000105990 -0.000083221 3 6 0.032492291 -0.001174761 -0.006032544 4 1 0.001543696 0.000107283 -0.000280893 5 1 -0.000829998 -0.000238408 0.000654975 6 6 -0.032052231 -0.004286614 0.005730661 7 1 0.000040944 -0.000132545 0.000281475 8 1 -0.000527015 0.000202592 -0.000199878 9 6 0.000299270 0.005410533 -0.001495003 10 1 -0.000458340 0.000107225 0.000082756 11 6 0.032046404 -0.004354981 -0.005730441 12 1 0.000528429 0.000201813 0.000200028 13 1 -0.000041364 -0.000131701 -0.000281399 14 6 -0.032500743 -0.001095607 0.006035023 15 1 0.000828460 -0.000240183 -0.000654749 16 1 -0.001543245 0.000110895 0.000280996 ------------------------------------------------------------------- Cartesian Forces: Max 0.032500743 RMS 0.009592318 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 = 0.15717 NET REACTION COORDINATE UP TO THIS POINT = 1.25736 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412132 0.023521 0.280366 2 1 0 1.814009 0.007104 1.278034 3 6 0 1.081793 1.195467 -0.273196 4 1 0 1.329631 2.128202 0.198661 5 1 0 0.780804 1.266306 -1.298694 6 6 0 0.872348 -1.222925 -0.240520 7 1 0 0.846423 -1.286653 -1.318118 8 1 0 1.291631 -2.120927 0.188636 9 6 0 -1.412096 0.026780 -0.280346 10 1 0 -1.814065 0.011327 -1.277992 11 6 0 -0.875209 -1.220940 0.240482 12 1 0 -1.296558 -2.117946 -0.188732 13 1 0 -0.849432 -1.284796 1.318076 14 6 0 -1.078969 1.197936 0.273216 15 1 0 -0.777781 1.268055 1.298705 16 1 0 -1.324648 2.131258 -0.198609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075694 0.000000 3 C 1.337539 2.086782 0.000000 4 H 2.107881 2.428729 1.074275 0.000000 5 H 2.106305 3.048382 1.071102 1.812774 0.000000 6 C 1.454757 2.169264 2.427664 3.410578 2.706360 7 H 2.142833 3.057783 2.703364 3.767670 2.553876 8 H 2.149789 2.447077 3.354964 4.249311 3.734493 9 C 2.879352 3.582833 2.754154 3.487475 2.717033 10 H 3.582873 4.438042 3.286001 4.067492 2.882490 11 C 2.604266 3.133130 3.151626 4.009965 3.361226 12 H 3.484672 4.042632 4.079509 5.007666 4.123180 13 H 2.811264 2.960495 3.523277 4.201185 4.001659 14 C 2.754067 3.285889 2.228781 2.583080 2.436049 15 H 2.716909 2.882325 2.436013 2.528069 3.029138 16 H 3.487397 4.067392 2.583066 2.683846 2.528094 6 7 8 9 10 6 C 0.000000 7 H 1.079792 0.000000 8 H 1.079991 1.778913 0.000000 9 C 2.604233 2.811225 3.484642 0.000000 10 H 3.133136 2.960499 4.042629 1.075694 0.000000 11 C 1.812546 2.323267 2.346883 1.454756 2.169262 12 H 2.346891 2.561041 2.615557 2.149789 2.447060 13 H 2.323268 3.134557 2.561035 2.142843 3.057781 14 C 3.151529 3.523161 4.079430 1.337539 2.086782 15 H 3.361119 4.001541 4.123095 2.106305 3.048380 16 H 4.009874 4.201067 5.007589 2.107879 2.428725 11 12 13 14 15 11 C 0.000000 12 H 1.079991 0.000000 13 H 1.079792 1.778913 0.000000 14 C 2.427664 3.354969 2.703401 0.000000 15 H 2.706367 3.734515 2.553929 1.071101 0.000000 16 H 3.410576 4.249308 3.767703 1.074275 1.812770 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5784790 4.0161127 2.4601197 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6671093261 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.637900279 A.U. after 11 cycles Convg = 0.1358D-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 -0.000386085 0.004709757 0.001653614 2 1 0.000523177 0.000042316 -0.000099358 3 6 0.033093573 -0.000781213 -0.006321135 4 1 0.001901779 0.000110843 -0.000383026 5 1 -0.000694574 -0.000200431 0.000640679 6 6 -0.032133358 -0.003968212 0.005972051 7 1 -0.000151837 -0.000109454 0.000327302 8 1 -0.000668116 0.000188404 -0.000167687 9 6 0.000398081 0.004711167 -0.001656092 10 1 -0.000522403 0.000043678 0.000098886 11 6 0.032128172 -0.004036958 -0.005971731 12 1 0.000668911 0.000186728 0.000167673 13 1 0.000151499 -0.000109107 -0.000327235 14 6 -0.033100587 -0.000701215 0.006323489 15 1 0.000693225 -0.000201934 -0.000640423 16 1 -0.001901458 0.000115631 0.000382993 ------------------------------------------------------------------- Cartesian Forces: Max 0.033100587 RMS 0.009684043 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 = 0.15717 NET REACTION COORDINATE UP TO THIS POINT = 1.41453 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411979 0.025072 0.280969 2 1 0 1.816341 0.007145 1.277594 3 6 0 1.093528 1.195259 -0.275422 4 1 0 1.338298 2.128539 0.196809 5 1 0 0.778097 1.265544 -1.296405 6 6 0 0.861071 -1.224263 -0.238388 7 1 0 0.845424 -1.287060 -1.316742 8 1 0 1.288553 -2.120224 0.188018 9 6 0 -1.411939 0.028331 -0.280950 10 1 0 -1.816394 0.011374 -1.277553 11 6 0 -0.863935 -1.222303 0.238350 12 1 0 -1.293478 -2.117250 -0.188114 13 1 0 -0.848434 -1.285203 1.316700 14 6 0 -1.090706 1.197757 0.275443 15 1 0 -0.775079 1.267287 1.296417 16 1 0 -1.333314 2.131616 -0.196758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075681 0.000000 3 C 1.334286 2.084689 0.000000 4 H 2.106439 2.428359 1.074209 0.000000 5 H 2.104445 3.047455 1.070908 1.813360 0.000000 6 C 1.460846 2.174191 2.430945 3.414443 2.706552 7 H 2.143678 3.057487 2.703296 3.768299 2.553573 8 H 2.150853 2.447741 3.353392 4.249063 3.731956 9 C 2.879285 3.584871 2.763896 3.493269 2.712582 10 H 3.584909 4.441346 3.297499 4.075318 2.881784 11 C 2.595678 3.126571 3.152813 4.009949 3.352778 12 H 3.482682 4.041327 4.083887 5.010103 4.118619 13 H 2.810521 2.961878 3.529697 4.205899 3.997528 14 C 2.763812 3.297390 2.252629 2.602422 2.442893 15 H 2.712463 2.881626 2.442858 2.533230 3.022430 16 H 3.493192 4.075220 2.602406 2.700448 2.533252 6 7 8 9 10 6 C 0.000000 7 H 1.080294 0.000000 8 H 1.080420 1.776184 0.000000 9 C 2.595646 2.810482 3.482654 0.000000 10 H 3.126577 2.961881 4.041324 1.075681 0.000000 11 C 1.789673 2.311799 2.332809 1.460845 2.174189 12 H 2.332816 2.556935 2.609285 2.150853 2.447725 13 H 2.311801 3.131163 2.556932 2.143687 3.057484 14 C 3.152719 3.529585 4.083811 1.334287 2.084688 15 H 3.352675 3.997414 4.118537 2.104445 3.047454 16 H 4.009861 4.205783 5.010028 2.106437 2.428355 11 12 13 14 15 11 C 0.000000 12 H 1.080421 0.000000 13 H 1.080294 1.776185 0.000000 14 C 2.430944 3.353397 2.703331 0.000000 15 H 2.706558 3.731977 2.553624 1.070907 0.000000 16 H 3.414441 4.249061 3.768330 1.074209 1.813357 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5761998 4.0111187 2.4573419 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6422644921 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.640982839 A.U. after 10 cycles Convg = 0.9987D-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 -0.000483085 0.003949505 0.001767085 2 1 0.000577469 -0.000028559 -0.000116746 3 6 0.033176692 -0.000435688 -0.006486977 4 1 0.002252096 0.000106069 -0.000482810 5 1 -0.000531606 -0.000150535 0.000610400 6 6 -0.031485956 -0.003535437 0.006058298 7 1 -0.000332837 -0.000081983 0.000359487 8 1 -0.000793401 0.000168058 -0.000132731 9 6 0.000493133 0.003950574 -0.001769449 10 1 -0.000576891 -0.000027099 0.000116343 11 6 0.031481107 -0.003603659 -0.006058217 12 1 0.000794452 0.000166627 0.000132960 13 1 0.000332619 -0.000082097 -0.000359417 14 6 -0.033182458 -0.000355718 0.006489146 15 1 0.000530450 -0.000151673 -0.000610201 16 1 -0.002251782 0.000111616 0.000482827 ------------------------------------------------------------------- Cartesian Forces: Max 0.033182458 RMS 0.009596064 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 = 0.15716 NET REACTION COORDINATE UP TO THIS POINT = 1.57169 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411793 0.026362 0.281614 2 1 0 1.818915 0.006882 1.277075 3 6 0 1.105363 1.195167 -0.277720 4 1 0 1.348532 2.128814 0.194511 5 1 0 0.776098 1.264994 -1.294186 6 6 0 0.850002 -1.225451 -0.236229 7 1 0 0.843685 -1.287345 -1.315190 8 1 0 1.284934 -2.119570 0.187525 9 6 0 -1.411750 0.029622 -0.281595 10 1 0 -1.818966 0.011117 -1.277037 11 6 0 -0.852867 -1.223514 0.236191 12 1 0 -1.289854 -2.116604 -0.187620 13 1 0 -0.846696 -1.285489 1.315149 14 6 0 -1.102543 1.197694 0.277742 15 1 0 -0.773084 1.266732 1.294199 16 1 0 -1.343548 2.131917 -0.194460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075673 0.000000 3 C 1.331487 2.082923 0.000000 4 H 2.105207 2.428128 1.074165 0.000000 5 H 2.102727 3.046588 1.070745 1.813860 0.000000 6 C 1.466562 2.178882 2.434404 3.418357 2.706852 7 H 2.144378 3.057113 2.703274 3.768848 2.553320 8 H 2.151737 2.448276 3.352042 4.248866 3.729565 9 C 2.879168 3.587083 2.773873 3.500349 2.708904 10 H 3.587119 4.444962 3.309428 4.084500 2.882162 11 C 2.587071 3.120214 3.154170 4.010736 3.344885 12 H 3.480141 4.039674 4.088155 5.013051 4.114347 13 H 2.808900 2.962627 3.535735 4.210977 3.993376 14 C 2.773791 3.309323 2.276707 2.623296 2.450465 15 H 2.708789 2.882009 2.450432 2.540424 3.016572 16 H 3.500273 4.084405 2.623280 2.720037 2.540444 6 7 8 9 10 6 C 0.000000 7 H 1.080754 0.000000 8 H 1.080825 1.773542 0.000000 9 C 2.587042 2.808862 3.480116 0.000000 10 H 3.120219 2.962629 4.039674 1.075673 0.000000 11 C 1.767186 2.299815 2.318508 1.466561 2.178880 12 H 2.318513 2.551681 2.601976 2.151737 2.448261 13 H 2.299818 3.126672 2.551681 2.144386 3.057110 14 C 3.154081 3.535627 4.088084 1.331488 2.082922 15 H 3.344786 3.993265 4.114270 2.102727 3.046587 16 H 4.010651 4.210864 5.012980 2.105205 2.428125 11 12 13 14 15 11 C 0.000000 12 H 1.080825 0.000000 13 H 1.080754 1.773543 0.000000 14 C 2.434402 3.352046 2.703307 0.000000 15 H 2.706857 3.729585 2.553369 1.070744 0.000000 16 H 3.418354 4.248865 3.768878 1.074165 1.813857 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5739881 4.0051130 2.4542140 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6130747755 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.644027090 A.U. after 10 cycles Convg = 0.9191D-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 -0.000563498 0.003188226 0.001829116 2 1 0.000621257 -0.000102007 -0.000134592 3 6 0.032849510 -0.000164148 -0.006537029 4 1 0.002580684 0.000091224 -0.000575366 5 1 -0.000352717 -0.000092138 0.000567970 6 6 -0.030204295 -0.003023892 0.005988437 7 1 -0.000487745 -0.000051548 0.000375457 8 1 -0.000892425 0.000144858 -0.000099452 9 6 0.000571738 0.003188910 -0.001831344 10 1 -0.000620915 -0.000100457 0.000134211 11 6 0.030200582 -0.003089379 -0.005988240 12 1 0.000893127 0.000142907 0.000099584 13 1 0.000487624 -0.000052078 -0.000375404 14 6 -0.032854289 -0.000085064 0.006538998 15 1 0.000351774 -0.000092870 -0.000567763 16 1 -0.002580410 0.000097456 0.000575418 ------------------------------------------------------------------- Cartesian Forces: Max 0.032854289 RMS 0.009359305 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 = 0.15716 NET REACTION COORDINATE UP TO THIS POINT = 1.72886 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411577 0.027408 0.282289 2 1 0 1.821728 0.006294 1.276471 3 6 0 1.117328 1.195163 -0.280083 4 1 0 1.360414 2.128997 0.191765 5 1 0 0.774858 1.264687 -1.292058 6 6 0 0.839216 -1.226475 -0.234069 7 1 0 0.841292 -1.287497 -1.313513 8 1 0 1.280840 -2.118970 0.187141 9 6 0 -1.411531 0.030668 -0.282272 10 1 0 -1.821778 0.010536 -1.276434 11 6 0 -0.842082 -1.224561 0.234031 12 1 0 -1.285758 -2.116012 -0.187235 13 1 0 -0.844303 -1.285644 1.313471 14 6 0 -1.114509 1.197719 0.280106 15 1 0 -0.771847 1.266424 1.292071 16 1 0 -1.355428 2.132128 -0.191714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075670 0.000000 3 C 1.329097 2.081454 0.000000 4 H 2.104160 2.428016 1.074140 0.000000 5 H 2.101152 3.045789 1.070613 1.814287 0.000000 6 C 1.471885 2.183295 2.437989 3.422305 2.707281 7 H 2.144944 3.056659 2.703290 3.769321 2.553139 8 H 2.152460 2.448662 3.350897 4.248714 3.727356 9 C 2.879007 3.589462 2.784094 3.508757 2.706061 10 H 3.589497 4.448874 3.321806 4.095098 2.883688 11 C 2.578515 3.114093 3.155736 4.012372 3.337634 12 H 3.477114 4.037708 4.092349 5.016569 4.110462 13 H 2.806499 2.962802 3.541442 4.216488 3.989317 14 C 2.784016 3.321705 2.301067 2.645812 2.458839 15 H 2.705949 2.883540 2.458806 2.549753 3.011647 16 H 3.508682 4.095004 2.645796 2.742784 2.549770 6 7 8 9 10 6 C 0.000000 7 H 1.081169 0.000000 8 H 1.081202 1.771020 0.000000 9 C 2.578487 2.806462 3.477090 0.000000 10 H 3.114098 2.962804 4.037708 1.075670 0.000000 11 C 1.745247 2.287488 2.304120 1.471883 2.183294 12 H 2.304123 2.545443 2.593760 2.152460 2.448648 13 H 2.287492 3.121263 2.545445 2.144952 3.056656 14 C 3.155650 3.541338 4.092281 1.329097 2.081453 15 H 3.337539 3.989210 4.110388 2.101153 3.045788 16 H 4.012290 4.216379 5.016500 2.104158 2.428014 11 12 13 14 15 11 C 0.000000 12 H 1.081202 0.000000 13 H 1.081169 1.771020 0.000000 14 C 2.437986 3.350902 2.703321 0.000000 15 H 2.707284 3.727375 2.553185 1.070612 0.000000 16 H 3.422301 4.248713 3.769349 1.074140 1.814284 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5719352 3.9978944 2.4506955 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5783818974 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.646993077 A.U. after 10 cycles Convg = 0.8462D-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 -0.000612667 0.002469273 0.001841032 2 1 0.000654356 -0.000174060 -0.000151723 3 6 0.032199280 0.000023068 -0.006480772 4 1 0.002875612 0.000065219 -0.000656699 5 1 -0.000167940 -0.000028592 0.000517117 6 6 -0.028384331 -0.002467761 0.005765787 7 1 -0.000607250 -0.000019107 0.000375312 8 1 -0.000957978 0.000121267 -0.000071184 9 6 0.000619196 0.002469665 -0.001843086 10 1 -0.000654226 -0.000172443 0.000151371 11 6 0.028381513 -0.002529578 -0.005765673 12 1 0.000958671 0.000119282 0.000071375 13 1 0.000607243 -0.000019920 -0.000375271 14 6 -0.032203271 0.000100432 0.006482577 15 1 0.000167241 -0.000028897 -0.000516944 16 1 -0.002875451 0.000072152 0.000656781 ------------------------------------------------------------------- Cartesian Forces: Max 0.032203271 RMS 0.009001895 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 = 0.15716 NET REACTION COORDINATE UP TO THIS POINT = 1.88602 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411343 0.028228 0.282988 2 1 0 1.824780 0.005368 1.275772 3 6 0 1.129454 1.195218 -0.282503 4 1 0 1.374012 2.129045 0.188576 5 1 0 0.774418 1.264655 -1.290035 6 6 0 0.828798 -1.227323 -0.231941 7 1 0 0.838348 -1.287501 -1.311763 8 1 0 1.276359 -2.118421 0.186842 9 6 0 -1.411295 0.031488 -0.282971 10 1 0 -1.824829 0.009618 -1.275737 11 6 0 -0.831665 -1.225433 0.231903 12 1 0 -1.281273 -2.115473 -0.186936 13 1 0 -0.841359 -1.285652 1.311722 14 6 0 -1.126637 1.197803 0.282527 15 1 0 -0.771410 1.266390 1.290049 16 1 0 -1.369026 2.132209 -0.188524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075674 0.000000 3 C 1.327068 2.080251 0.000000 4 H 2.103269 2.428001 1.074130 0.000000 5 H 2.099720 3.045066 1.070510 1.814655 0.000000 6 C 1.476793 2.187397 2.441651 3.426266 2.707854 7 H 2.145389 3.056125 2.703334 3.769714 2.553049 8 H 2.153037 2.448881 3.349937 4.248589 3.725361 9 C 2.878820 3.592011 2.794579 3.518527 2.704111 10 H 3.592044 4.453073 3.334659 4.107160 2.886418 11 C 2.570090 3.108252 3.157555 4.014898 3.331116 12 H 3.473682 4.035474 4.096513 5.020705 4.107062 13 H 2.803434 2.962486 3.546883 4.222497 3.985466 14 C 2.794503 3.334561 2.325771 2.670071 2.468082 15 H 2.704003 2.886275 2.468050 2.561299 3.007727 16 H 3.518453 4.107068 2.670054 2.768839 2.561314 6 7 8 9 10 6 C 0.000000 7 H 1.081540 0.000000 8 H 1.081548 1.768643 0.000000 9 C 2.570063 2.803398 3.473661 0.000000 10 H 3.108258 2.962487 4.035475 1.075673 0.000000 11 C 1.724034 2.275017 2.289809 1.476792 2.187396 12 H 2.289812 2.538419 2.584802 2.153038 2.448868 13 H 2.275021 3.115139 2.538423 2.145397 3.056121 14 C 3.157474 3.546782 4.096448 1.327068 2.080251 15 H 3.331025 3.985362 4.106991 2.099721 3.045066 16 H 4.014819 4.222391 5.020639 2.103267 2.427999 11 12 13 14 15 11 C 0.000000 12 H 1.081548 0.000000 13 H 1.081540 1.768644 0.000000 14 C 2.441647 3.349941 2.703363 0.000000 15 H 2.707856 3.725378 2.553093 1.070509 0.000000 16 H 3.426262 4.248589 3.769740 1.074130 1.814653 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5701304 3.9892329 2.4467341 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5365581467 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.649848850 A.U. after 10 cycles Convg = 0.7749D-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 -0.000616454 0.001820048 0.001806926 2 1 0.000676228 -0.000241233 -0.000168747 3 6 0.031305846 0.000126058 -0.006331550 4 1 0.003127391 0.000028338 -0.000723798 5 1 0.000014985 0.000036478 0.000461368 6 6 -0.026117173 -0.001895277 0.005400264 7 1 -0.000685869 0.000014565 0.000359349 8 1 -0.000984004 0.000098731 -0.000050137 9 6 0.000621480 0.001820288 -0.001808849 10 1 -0.000676303 -0.000239572 0.000168426 11 6 0.026115540 -0.001952155 -0.005400149 12 1 0.000984514 0.000096593 0.000050311 13 1 0.000685972 0.000013477 -0.000359282 14 6 -0.031309332 0.000201218 0.006333229 15 1 -0.000015503 0.000036563 -0.000461198 16 1 -0.003127317 0.000035880 0.000723838 ------------------------------------------------------------------- Cartesian Forces: Max 0.031309332 RMS 0.008550898 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 = 0.15716 NET REACTION COORDINATE UP TO THIS POINT = 2.04318 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411106 0.028841 0.283699 2 1 0 1.828066 0.004095 1.274971 3 6 0 1.141784 1.195304 -0.284974 4 1 0 1.389382 2.128912 0.184956 5 1 0 0.774823 1.264920 -1.288131 6 6 0 0.818849 -1.227988 -0.229882 7 1 0 0.834979 -1.287341 -1.309999 8 1 0 1.271615 -2.117919 0.186596 9 6 0 -1.411056 0.032102 -0.283683 10 1 0 -1.828116 0.008353 -1.274937 11 6 0 -0.821717 -1.226119 0.229845 12 1 0 -1.276527 -2.114981 -0.186689 13 1 0 -0.837989 -1.285497 1.309958 14 6 0 -1.138968 1.197918 0.284998 15 1 0 -0.771818 1.266657 1.288146 16 1 0 -1.384397 2.132113 -0.184904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075681 0.000000 3 C 1.325352 2.079276 0.000000 4 H 2.102503 2.428050 1.074133 0.000000 5 H 2.098427 3.044420 1.070435 1.814979 0.000000 6 C 1.481268 2.191149 2.445336 3.430215 2.708583 7 H 2.145724 3.055504 2.703393 3.770018 2.553064 8 H 2.153478 2.448907 3.349132 4.248464 3.723604 9 C 2.878634 3.594732 2.805359 3.529687 2.703114 10 H 3.594764 4.457547 3.348013 4.120722 2.890403 11 C 2.561899 3.102751 3.159694 4.018359 3.325427 12 H 3.469959 4.033043 4.100717 5.025517 4.104260 13 H 2.799844 2.961777 3.552138 4.229066 3.981942 14 C 2.805285 3.347918 2.350895 2.696166 2.478270 15 H 2.703009 2.890265 2.478239 2.575130 3.004880 16 H 3.529614 4.120632 2.696148 2.798330 2.575143 6 7 8 9 10 6 C 0.000000 7 H 1.081867 0.000000 8 H 1.081864 1.766439 0.000000 9 C 2.561874 2.799809 3.469939 0.000000 10 H 3.102757 2.961778 4.033044 1.075681 0.000000 11 C 1.703763 2.262633 2.275789 1.481266 2.191148 12 H 2.275791 2.530864 2.575340 2.153479 2.448894 13 H 2.262637 3.108537 2.530870 2.145731 3.055500 14 C 3.159615 3.552041 4.100655 1.325352 2.079276 15 H 3.325340 3.981841 4.104192 2.098427 3.044419 16 H 4.018282 4.228963 5.025454 2.102502 2.428048 11 12 13 14 15 11 C 0.000000 12 H 1.081864 0.000000 13 H 1.081866 1.766440 0.000000 14 C 2.445332 3.349137 2.703421 0.000000 15 H 2.708583 3.723620 2.553105 1.070434 0.000000 16 H 3.430211 4.248464 3.770044 1.074133 1.814977 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5686623 3.9788522 2.4422596 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4852433529 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.652570041 A.U. after 10 cycles Convg = 0.7142D-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 -0.000560449 0.001254966 0.001731794 2 1 0.000688001 -0.000300377 -0.000183364 3 6 0.030231249 0.000153839 -0.006103388 4 1 0.003328676 -0.000018579 -0.000774536 5 1 0.000190097 0.000100251 0.000403346 6 6 -0.023506447 -0.001333129 0.004910606 7 1 -0.000722870 0.000048913 0.000329554 8 1 -0.000970513 0.000080047 -0.000038312 9 6 0.000564152 0.001255226 -0.001733545 10 1 -0.000688250 -0.000298700 0.000183060 11 6 0.023505786 -0.001384452 -0.004910486 12 1 0.000970928 0.000077899 0.000038489 13 1 0.000723087 0.000047708 -0.000329512 14 6 -0.030234370 0.000226310 0.006104809 15 1 -0.000190389 0.000100785 -0.000403168 16 1 -0.003328688 -0.000010707 0.000774652 ------------------------------------------------------------------- Cartesian Forces: Max 0.030234370 RMS 0.008033216 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 = 0.15715 NET REACTION COORDINATE UP TO THIS POINT = 2.20033 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.410893 0.029267 0.284413 2 1 0 1.831586 0.002474 1.274065 3 6 0 1.154355 1.195394 -0.287485 4 1 0 1.406556 2.128547 0.180927 5 1 0 0.776118 1.265507 -1.286357 6 6 0 0.809478 -1.228460 -0.227935 7 1 0 0.831321 -1.286995 -1.308279 8 1 0 1.266745 -2.117453 0.186362 9 6 0 -1.410842 0.032528 -0.284397 10 1 0 -1.831638 0.006740 -1.274032 11 6 0 -0.812346 -1.226612 0.227897 12 1 0 -1.271655 -2.114526 -0.186454 13 1 0 -0.834330 -1.285157 1.308238 14 6 0 -1.151540 1.198038 0.287510 15 1 0 -0.773113 1.267247 1.286372 16 1 0 -1.401571 2.131788 -0.180874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075691 0.000000 3 C 1.323907 2.078494 0.000000 4 H 2.101833 2.428124 1.074146 0.000000 5 H 2.097271 3.043851 1.070385 1.815272 0.000000 6 C 1.485288 2.194518 2.448990 3.434118 2.709473 7 H 2.145954 3.054794 2.703447 3.770219 2.553193 8 H 2.153787 2.448721 3.348449 4.248304 3.722100 9 C 2.878497 3.597645 2.816470 3.542252 2.703138 10 H 3.597675 4.462290 3.361893 4.135803 2.895692 11 C 2.554059 3.097660 3.162221 4.022787 3.320668 12 H 3.466068 4.030497 4.105033 5.031048 4.102168 13 H 2.795882 2.960789 3.557293 4.236245 3.978863 14 C 2.816398 3.361801 2.376505 2.724162 2.489472 15 H 2.703036 2.895559 2.489443 2.591293 3.003174 16 H 3.542181 4.135715 2.724144 2.831340 2.591305 6 7 8 9 10 6 C 0.000000 7 H 1.082150 0.000000 8 H 1.082147 1.764428 0.000000 9 C 2.554036 2.795848 3.466050 0.000000 10 H 3.097666 2.960789 4.030499 1.075691 0.000000 11 C 1.684665 2.250583 2.262287 1.485287 2.194517 12 H 2.262288 2.523055 2.565634 2.153788 2.448709 13 H 2.250587 3.101702 2.523061 2.145961 3.054790 14 C 3.162146 3.557199 4.104974 1.323907 2.078494 15 H 3.320584 3.978766 4.102102 2.097272 3.043850 16 H 4.022713 4.236145 5.030986 2.101832 2.428123 11 12 13 14 15 11 C 0.000000 12 H 1.082147 0.000000 13 H 1.082150 1.764429 0.000000 14 C 2.448986 3.348454 2.703473 0.000000 15 H 2.709473 3.722116 2.553232 1.070384 0.000000 16 H 3.434113 4.248304 3.770243 1.074146 1.815269 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5676163 3.9664638 2.4371942 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4215856373 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.655139748 A.U. after 10 cycles Convg = 0.6653D-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 -0.000434229 0.000780693 0.001622591 2 1 0.000689805 -0.000349995 -0.000195483 3 6 0.029029252 0.000121784 -0.005810437 4 1 0.003473682 -0.000074248 -0.000808124 5 1 0.000352940 0.000159462 0.000345091 6 6 -0.020664452 -0.000801623 0.004321676 7 1 -0.000719645 0.000083033 0.000287360 8 1 -0.000918796 0.000065169 -0.000035914 9 6 0.000436829 0.000781058 -0.001624202 10 1 -0.000690197 -0.000348315 0.000195214 11 6 0.020664358 -0.000847300 -0.004321504 12 1 0.000919197 0.000063271 0.000036130 13 1 0.000719963 0.000081829 -0.000287326 14 6 -0.029031719 0.000190711 0.005811720 15 1 -0.000353063 0.000160337 -0.000344965 16 1 -0.003473925 -0.000065866 0.000808174 ------------------------------------------------------------------- Cartesian Forces: Max 0.029031719 RMS 0.007476241 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 = 0.15715 NET REACTION COORDINATE UP TO THIS POINT = 2.35748 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.410739 0.029525 0.285119 2 1 0 1.835332 0.000507 1.273054 3 6 0 1.167199 1.195462 -0.290027 4 1 0 1.425522 2.127895 0.176523 5 1 0 0.778344 1.266428 -1.284724 6 6 0 0.800801 -1.228735 -0.226143 7 1 0 0.827529 -1.286442 -1.306668 8 1 0 1.261913 -2.117008 0.186092 9 6 0 -1.410687 0.032786 -0.285104 10 1 0 -1.835386 0.004782 -1.273023 11 6 0 -0.803669 -1.226906 0.226105 12 1 0 -1.266821 -2.114091 -0.186184 13 1 0 -0.830536 -1.284611 1.306627 14 6 0 -1.164384 1.198136 0.290053 15 1 0 -0.775340 1.268174 1.284740 16 1 0 -1.420540 2.131181 -0.176470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075703 0.000000 3 C 1.322691 2.077870 0.000000 4 H 2.101229 2.428189 1.074165 0.000000 5 H 2.096249 3.043355 1.070358 1.815546 0.000000 6 C 1.488836 2.197472 2.452562 3.437933 2.710524 7 H 2.146087 3.053992 2.703475 3.770298 2.553438 8 H 2.153964 2.448298 3.347852 4.248065 3.720857 9 C 2.878474 3.600769 2.827956 3.556215 2.704251 10 H 3.600798 4.467292 3.376316 4.152386 2.902322 11 C 2.546705 3.093052 3.165214 4.028206 3.316940 12 H 3.462159 4.027934 4.109547 5.037332 4.100903 13 H 2.791729 2.959646 3.562444 4.244069 3.976354 14 C 2.827886 3.376227 2.402661 2.754080 2.501755 15 H 2.704152 2.902193 2.501727 2.609801 3.002679 16 H 3.556144 4.152300 2.754062 2.867871 2.609811 6 7 8 9 10 6 C 0.000000 7 H 1.082395 0.000000 8 H 1.082400 1.762629 0.000000 9 C 2.546683 2.791696 3.462142 0.000000 10 H 3.093058 2.959646 4.027936 1.075703 0.000000 11 C 1.666991 2.239139 2.249558 1.488835 2.197471 12 H 2.249558 2.515311 2.555992 2.153965 2.448287 13 H 2.239144 3.094914 2.515318 2.146093 3.053989 14 C 3.165141 3.562353 4.109490 1.322691 2.077869 15 H 3.316858 3.976260 4.100839 2.096249 3.043354 16 H 4.028134 4.243973 5.037272 2.101229 2.428188 11 12 13 14 15 11 C 0.000000 12 H 1.082400 0.000000 13 H 1.082395 1.762630 0.000000 14 C 2.452557 3.347857 2.703500 0.000000 15 H 2.710523 3.720872 2.553475 1.070357 0.000000 16 H 3.437928 4.248066 3.770320 1.074166 1.815544 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5670677 3.9517746 2.4314535 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3421656909 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.657548607 A.U. after 10 cycles Convg = 0.6252D-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 -0.000232034 0.000397077 0.001486505 2 1 0.000683193 -0.000388287 -0.000203222 3 6 0.027737120 0.000045377 -0.005465895 4 1 0.003558907 -0.000136022 -0.000823959 5 1 0.000500084 0.000211923 0.000288018 6 6 -0.017714788 -0.000320298 0.003665251 7 1 -0.000683367 0.000116281 0.000238616 8 1 -0.000835656 0.000055371 -0.000042885 9 6 0.000233715 0.000397546 -0.001488043 10 1 -0.000683712 -0.000386627 0.000202970 11 6 0.017716285 -0.000358496 -0.003665258 12 1 0.000835877 0.000053452 0.000043047 13 1 0.000683731 0.000115064 -0.000238529 14 6 -0.027740137 0.000112159 0.005467169 15 1 -0.000499977 0.000213115 -0.000287853 16 1 -0.003559242 -0.000127636 0.000824068 ------------------------------------------------------------------- Cartesian Forces: Max 0.027740137 RMS 0.006906448 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 = 0.15714 NET REACTION COORDINATE UP TO THIS POINT = 2.51461 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.410690 0.029635 0.285804 2 1 0 1.839294 -0.001791 1.271946 3 6 0 1.180330 1.195486 -0.292585 4 1 0 1.446209 2.126904 0.171797 5 1 0 0.781540 1.267690 -1.283243 6 6 0 0.792932 -1.228811 -0.224551 7 1 0 0.823746 -1.285659 -1.305219 8 1 0 1.257281 -2.116570 0.185737 9 6 0 -1.410637 0.032896 -0.285790 10 1 0 -1.839351 0.002494 -1.271916 11 6 0 -0.795799 -1.226999 0.224513 12 1 0 -1.262187 -2.113663 -0.185827 13 1 0 -0.826751 -1.283835 1.305178 14 6 0 -1.177518 1.198193 0.292611 15 1 0 -0.778535 1.269444 1.283260 16 1 0 -1.441230 2.130240 -0.171743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075716 0.000000 3 C 1.321669 2.077369 0.000000 4 H 2.100666 2.428206 1.074188 0.000000 5 H 2.095357 3.042929 1.070351 1.815812 0.000000 6 C 1.491903 2.199990 2.455998 3.441611 2.711730 7 H 2.146126 3.053102 2.703454 3.770228 2.553793 8 H 2.154006 2.447628 3.347302 4.247700 3.719872 9 C 2.878648 3.604136 2.839854 3.571530 2.706523 10 H 3.604163 4.472547 3.391282 4.170411 2.910312 11 C 2.539975 3.089007 3.168740 4.034606 3.314333 12 H 3.458386 4.025455 4.114336 5.044375 4.100573 13 H 2.787555 2.958468 3.567667 4.252533 3.974519 14 C 2.839787 3.391196 2.429384 2.785865 2.515164 15 H 2.706428 2.910188 2.515136 2.630604 3.003461 16 H 3.571461 4.170327 2.785847 2.907806 2.630614 6 7 8 9 10 6 C 0.000000 7 H 1.082601 0.000000 8 H 1.082622 1.761054 0.000000 9 C 2.539955 2.787523 3.458370 0.000000 10 H 3.089013 2.958468 4.025458 1.075715 0.000000 11 C 1.650977 2.228552 2.237851 1.491901 2.199990 12 H 2.237851 2.507937 2.546721 2.154007 2.447617 13 H 2.228557 3.088416 2.507944 2.146132 3.053099 14 C 3.168671 3.567581 4.114282 1.321669 2.077369 15 H 3.314254 3.974428 4.100511 2.095357 3.042929 16 H 4.034537 4.252440 5.044318 2.100665 2.428206 11 12 13 14 15 11 C 0.000000 12 H 1.082622 0.000000 13 H 1.082601 1.761055 0.000000 14 C 2.455993 3.347307 2.703477 0.000000 15 H 2.711728 3.719886 2.553828 1.070350 0.000000 16 H 3.441606 4.247702 3.770250 1.074188 1.815810 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5670840 3.9345406 2.4249626 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.2436154283 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.659794659 A.U. after 10 cycles Convg = 0.5913D-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 0.000046048 0.000096584 0.001331801 2 1 0.000669140 -0.000414546 -0.000206507 3 6 0.026392238 -0.000055356 -0.005083873 4 1 0.003584683 -0.000200296 -0.000822717 5 1 0.000629221 0.000255197 0.000233140 6 6 -0.014795391 0.000100364 0.002982113 7 1 -0.000621773 0.000147609 0.000185077 8 1 -0.000729392 0.000049740 -0.000057642 9 6 -0.000044973 0.000098092 -0.001333045 10 1 -0.000669765 -0.000412937 0.000206264 11 6 0.014797439 0.000068213 -0.002982036 12 1 0.000729681 0.000048216 0.000057845 13 1 0.000622283 0.000146587 -0.000185124 14 6 -0.026395148 0.000007573 0.005084974 15 1 -0.000629044 0.000256739 -0.000233095 16 1 -0.003585247 -0.000191780 0.000822823 ------------------------------------------------------------------- Cartesian Forces: Max 0.026395148 RMS 0.006350284 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15713 NET REACTION COORDINATE UP TO THIS POINT = 2.67174 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.410798 0.029615 0.286458 2 1 0 1.843452 -0.004391 1.270756 3 6 0 1.193744 1.195450 -0.295138 4 1 0 1.468472 2.125534 0.166816 5 1 0 0.785729 1.269284 -1.281925 6 6 0 0.785959 -1.228691 -0.223195 7 1 0 0.820112 -1.284629 -1.303984 8 1 0 1.253007 -2.116125 0.185243 9 6 0 -1.410744 0.032876 -0.286444 10 1 0 -1.843513 -0.000097 -1.270727 11 6 0 -0.788825 -1.226893 0.223158 12 1 0 -1.257911 -2.113228 -0.185332 13 1 0 -0.823113 -1.282810 1.303943 14 6 0 -1.190933 1.198188 0.295165 15 1 0 -0.782723 1.271048 1.281943 16 1 0 -1.463496 2.128922 -0.166761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075728 0.000000 3 C 1.320810 2.076961 0.000000 4 H 2.100123 2.428142 1.074212 0.000000 5 H 2.094592 3.042566 1.070362 1.816081 0.000000 6 C 1.494490 2.202065 2.459252 3.445106 2.713077 7 H 2.146078 3.052134 2.703361 3.769991 2.554240 8 H 2.153913 2.446708 3.346760 4.247167 3.719129 9 C 2.879119 3.607777 2.852194 3.588112 2.710015 10 H 3.607803 4.478043 3.406763 4.189759 2.919652 11 C 2.534001 3.085589 3.172847 4.041947 3.312914 12 H 3.454904 4.023163 4.119468 5.052155 4.101264 13 H 2.783540 2.957368 3.573031 4.261600 3.973447 14 C 2.852129 3.406680 2.456654 2.819375 2.529716 15 H 2.709922 2.919532 2.529688 2.653589 3.005572 16 H 3.588045 4.189677 2.819357 2.950885 2.653598 6 7 8 9 10 6 C 0.000000 7 H 1.082774 0.000000 8 H 1.082818 1.759710 0.000000 9 C 2.533981 2.783510 3.454890 0.000000 10 H 3.085595 2.957369 4.023166 1.075727 0.000000 11 C 1.636820 2.219048 2.227386 1.494489 2.202065 12 H 2.227386 2.501228 2.538119 2.153914 2.446699 13 H 2.219053 3.082447 2.501236 2.146084 3.052130 14 C 3.172781 3.572949 4.119417 1.320810 2.076961 15 H 3.312838 3.973359 4.101205 2.094592 3.042566 16 H 4.041881 4.261511 5.052101 2.100123 2.428142 11 12 13 14 15 11 C 0.000000 12 H 1.082818 0.000000 13 H 1.082774 1.759711 0.000000 14 C 2.459247 3.346765 2.703383 0.000000 15 H 2.713074 3.719142 2.554272 1.070362 0.000000 16 H 3.445100 4.247169 3.770011 1.074212 1.816079 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5677136 3.9146027 2.4176668 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1228766436 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.661882637 A.U. after 10 cycles Convg = 0.5620D-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 0.000391288 -0.000126480 0.001165715 2 1 0.000649541 -0.000429266 -0.000204560 3 6 0.025025638 -0.000165864 -0.004677477 4 1 0.003552472 -0.000264192 -0.000805777 5 1 0.000738834 0.000288057 0.000180943 6 6 -0.012039396 0.000449882 0.002311977 7 1 -0.000545429 0.000176438 0.000132790 8 1 -0.000612125 0.000048646 -0.000078741 9 6 -0.000390806 -0.000124662 -0.001167007 10 1 -0.000650217 -0.000427690 0.000204370 11 6 0.012042291 0.000424086 -0.002312034 12 1 0.000612304 0.000047393 0.000078918 13 1 0.000545970 0.000175491 -0.000132661 14 6 -0.025028686 -0.000105954 0.004678483 15 1 -0.000738464 0.000289839 -0.000180782 16 1 -0.003553214 -0.000255724 0.000805843 ------------------------------------------------------------------- Cartesian Forces: Max 0.025028686 RMS 0.005829837 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15712 NET REACTION COORDINATE UP TO THIS POINT = 2.82887 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411121 0.029486 0.287066 2 1 0 1.847782 -0.007257 1.269506 3 6 0 1.207411 1.195339 -0.297665 4 1 0 1.492069 2.123757 0.161669 5 1 0 0.790916 1.271186 -1.280780 6 6 0 0.779934 -1.228382 -0.222102 7 1 0 0.816734 -1.283337 -1.302999 8 1 0 1.249211 -2.115660 0.184564 9 6 0 -1.411068 0.032749 -0.287053 10 1 0 -1.847848 -0.002952 -1.269479 11 6 0 -0.782798 -1.226598 0.222064 12 1 0 -1.254114 -2.112771 -0.184652 13 1 0 -0.819731 -1.281524 1.302958 14 6 0 -1.204601 1.198110 0.297692 15 1 0 -0.787907 1.272962 1.280798 16 1 0 -1.487098 2.127202 -0.161614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075738 0.000000 3 C 1.320085 2.076618 0.000000 4 H 2.099583 2.427974 1.074233 0.000000 5 H 2.093947 3.042259 1.070390 1.816357 0.000000 6 C 1.496623 2.203711 2.462290 3.448370 2.714546 7 H 2.145951 3.051102 2.703176 3.769565 2.554750 8 H 2.153688 2.445557 3.346194 4.246430 3.718601 9 C 2.879995 3.611728 2.864989 3.605810 2.714765 10 H 3.611753 4.483764 3.422708 4.210240 2.930295 11 C 2.528883 3.082836 3.177551 4.050128 3.312708 12 H 3.451849 4.021135 4.124982 5.060596 4.103024 13 H 2.779836 2.956434 3.578569 4.271171 3.973187 14 C 2.864926 3.422627 2.484404 2.854357 2.545388 15 H 2.714675 2.930178 2.545361 2.678542 3.009047 16 H 3.605745 4.210160 2.854339 2.996658 2.678552 6 7 8 9 10 6 C 0.000000 7 H 1.082919 0.000000 8 H 1.082987 1.758591 0.000000 9 C 2.528865 2.779807 3.451836 0.000000 10 H 3.082842 2.956434 4.021138 1.075738 0.000000 11 C 1.624628 2.210777 2.218310 1.496622 2.203711 12 H 2.218310 2.495410 2.530409 2.153689 2.445548 13 H 2.210782 3.077180 2.495418 2.145956 3.051099 14 C 3.177488 3.578490 4.124933 1.320085 2.076618 15 H 3.312635 3.973102 4.102967 2.093947 3.042259 16 H 4.050066 4.271086 5.060544 2.099583 2.427974 11 12 13 14 15 11 C 0.000000 12 H 1.082987 0.000000 13 H 1.082919 1.758592 0.000000 14 C 2.462285 3.346199 2.703197 0.000000 15 H 2.714542 3.718613 2.554781 1.070389 0.000000 16 H 3.448365 4.246432 3.769584 1.074233 1.816355 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5689861 3.8919365 2.4095478 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.9780335325 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.663822362 A.U. after 10 cycles Convg = 0.5359D-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 0.000785581 -0.000288595 0.000997134 2 1 0.000626169 -0.000433216 -0.000197378 3 6 0.023661591 -0.000270584 -0.004261164 4 1 0.003468711 -0.000322355 -0.000774711 5 1 0.000827945 0.000309376 0.000132352 6 6 -0.009565042 0.000729568 0.001691826 7 1 -0.000464230 0.000201493 0.000084798 8 1 -0.000494470 0.000049877 -0.000103444 9 6 -0.000785400 -0.000285451 -0.000998130 10 1 -0.000626891 -0.000431713 0.000197193 11 6 0.009568251 0.000709085 -0.001691755 12 1 0.000494695 0.000048761 0.000103615 13 1 0.000464879 0.000200750 -0.000084850 14 6 -0.023664616 -0.000214215 0.004262036 15 1 -0.000827568 0.000311380 -0.000132331 16 1 -0.003469607 -0.000314160 0.000774809 ------------------------------------------------------------------- Cartesian Forces: Max 0.023664616 RMS 0.005359702 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15712 NET REACTION COORDINATE UP TO THIS POINT = 2.98599 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411714 0.029266 0.287619 2 1 0 1.852256 -0.010341 1.268224 3 6 0 1.221282 1.195149 -0.300141 4 1 0 1.516700 2.121572 0.156453 5 1 0 0.797072 1.273353 -1.279812 6 6 0 0.774845 -1.227899 -0.221278 7 1 0 0.813677 -1.281781 -1.302279 8 1 0 1.245964 -2.115171 0.183663 9 6 0 -1.411661 0.032531 -0.287606 10 1 0 -1.852327 -0.006025 -1.268198 11 6 0 -0.777707 -1.226125 0.221240 12 1 0 -1.250865 -2.112289 -0.183749 13 1 0 -0.816669 -1.279973 1.302239 14 6 0 -1.218475 1.197953 0.300168 15 1 0 -0.794061 1.275144 1.279831 16 1 0 -1.511735 2.125075 -0.156397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075747 0.000000 3 C 1.319473 2.076320 0.000000 4 H 2.099040 2.427691 1.074248 0.000000 5 H 2.093413 3.042001 1.070433 1.816644 0.000000 6 C 1.498346 2.204966 2.465094 3.451374 2.716109 7 H 2.145756 3.050032 2.702889 3.768946 2.555287 8 H 2.153343 2.444211 3.345578 4.245471 3.718247 9 C 2.881378 3.616020 2.878234 3.624442 2.720775 10 H 3.616044 4.489698 3.439045 4.231624 2.942152 11 C 2.524674 3.080748 3.182824 4.059012 3.313681 12 H 3.449315 4.019424 4.130885 5.069589 4.105846 13 H 2.776554 2.955720 3.584285 4.281115 3.973742 14 C 2.878173 3.438967 2.512527 2.890485 2.562119 15 H 2.720688 2.942040 2.562092 2.705186 3.013881 16 H 3.624379 4.231546 2.890469 3.044554 2.705195 6 7 8 9 10 6 C 0.000000 7 H 1.083040 0.000000 8 H 1.083135 1.757679 0.000000 9 C 2.524657 2.776527 3.449303 0.000000 10 H 3.080754 2.955721 4.019428 1.075747 0.000000 11 C 1.614386 2.203795 2.210670 1.498345 2.204966 12 H 2.210669 2.490619 2.523719 2.153345 2.444203 13 H 2.203799 3.072709 2.490627 2.145761 3.050028 14 C 3.182764 3.584210 4.130838 1.319473 2.076320 15 H 3.313611 3.973661 4.105791 2.093413 3.042001 16 H 4.058952 4.281034 5.069539 2.099040 2.427692 11 12 13 14 15 11 C 0.000000 12 H 1.083135 0.000000 13 H 1.083040 1.757679 0.000000 14 C 2.465088 3.345583 2.702908 0.000000 15 H 2.716106 3.718258 2.555316 1.070432 0.000000 16 H 3.451369 4.245474 3.768964 1.074248 1.816642 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5709030 3.8666733 2.4006306 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8086021615 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.665626525 A.U. after 10 cycles Convg = 0.5123D-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 0.001204327 -0.000399726 0.000832085 2 1 0.000600365 -0.000428433 -0.000185907 3 6 0.022322811 -0.000364290 -0.003847017 4 1 0.003342562 -0.000370213 -0.000732073 5 1 0.000897119 0.000319746 0.000088183 6 6 -0.007448708 0.000942293 0.001147437 7 1 -0.000387490 0.000222444 0.000044617 8 1 -0.000387230 0.000052510 -0.000129382 9 6 -0.001204472 -0.000396017 -0.000833112 10 1 -0.000601101 -0.000426987 0.000185746 11 6 0.007452386 0.000926563 -0.001147522 12 1 0.000387381 0.000051666 0.000129535 13 1 0.000388130 0.000221827 -0.000044503 14 6 -0.022325911 -0.000310957 0.003847791 15 1 -0.000896598 0.000321914 -0.000088035 16 1 -0.003343572 -0.000362340 0.000732157 ------------------------------------------------------------------- Cartesian Forces: Max 0.022325911 RMS 0.004945570 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15712 NET REACTION COORDINATE UP TO THIS POINT = 3.14311 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412622 0.028972 0.288108 2 1 0 1.856844 -0.013596 1.266936 3 6 0 1.235304 1.194878 -0.302541 4 1 0 1.542038 2.118999 0.151261 5 1 0 0.804152 1.275734 -1.279023 6 6 0 0.770630 -1.227257 -0.220715 7 1 0 0.810952 -1.279967 -1.301820 8 1 0 1.243268 -2.114656 0.182516 9 6 0 -1.412569 0.032240 -0.288096 10 1 0 -1.856920 -0.009269 -1.266911 11 6 0 -0.773490 -1.225492 0.220678 12 1 0 -1.248168 -2.111780 -0.182601 13 1 0 -0.813939 -1.278163 1.301779 14 6 0 -1.232498 1.197716 0.302569 15 1 0 -0.801136 1.277542 1.279042 16 1 0 -1.537081 2.122562 -0.151204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075756 0.000000 3 C 1.318956 2.076050 0.000000 4 H 2.098497 2.427302 1.074254 0.000000 5 H 2.092976 3.041782 1.070489 1.816943 0.000000 6 C 1.499722 2.205888 2.467662 3.454109 2.717739 7 H 2.145506 3.048949 2.702497 3.768142 2.555811 8 H 2.152899 2.442723 3.344901 4.244299 3.718019 9 C 2.883352 3.620674 2.891914 3.643803 2.728014 10 H 3.620698 4.495825 3.455695 4.253664 2.955112 11 C 2.521371 3.079286 3.188605 4.068429 3.315748 12 H 3.447345 4.018038 4.137149 5.078996 4.109672 13 H 2.773753 2.955237 3.590150 4.291274 3.975066 14 C 2.891856 3.455621 2.540908 2.927407 2.579819 15 H 2.727930 2.955003 2.579792 2.733205 3.020041 16 H 3.643742 4.253589 2.927391 3.093941 2.733214 6 7 8 9 10 6 C 0.000000 7 H 1.083139 0.000000 8 H 1.083263 1.756945 0.000000 9 C 2.521355 2.773728 3.447333 0.000000 10 H 3.079292 2.955238 4.018042 1.075756 0.000000 11 C 1.605969 2.198049 2.204400 1.499721 2.205888 12 H 2.204399 2.486873 2.518049 2.152900 2.442716 13 H 2.198054 3.069039 2.486880 2.145511 3.048946 14 C 3.188549 3.590078 4.137105 1.318956 2.076050 15 H 3.315681 3.974988 4.109619 2.092976 3.041782 16 H 4.068372 4.291197 5.078949 2.098497 2.427303 11 12 13 14 15 11 C 0.000000 12 H 1.083263 0.000000 13 H 1.083139 1.756945 0.000000 14 C 2.467657 3.344906 2.702515 0.000000 15 H 2.717735 3.718029 2.555838 1.070488 0.000000 16 H 3.454104 4.244303 3.768159 1.074254 1.816942 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5734458 3.8390734 2.3909777 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6156877101 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.667308343 A.U. after 10 cycles Convg = 0.4905D-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 0.001620186 -0.000474702 0.000676552 2 1 0.000573490 -0.000417327 -0.000171145 3 6 0.021024273 -0.000442299 -0.003446185 4 1 0.003184201 -0.000406473 -0.000680679 5 1 0.000946987 0.000320375 0.000049056 6 6 -0.005723425 0.001101123 0.000693475 7 1 -0.000320195 0.000238471 0.000011220 8 1 -0.000296293 0.000054336 -0.000154181 9 6 -0.001620503 -0.000470136 -0.000677408 10 1 -0.000574227 -0.000415925 0.000171018 11 6 0.005727224 0.001089214 -0.000693405 12 1 0.000296515 0.000053866 0.000154339 13 1 0.000320923 0.000238008 -0.000011287 14 6 -0.021027289 -0.000392254 0.003446974 15 1 -0.000946537 0.000322652 -0.000049090 16 1 -0.003185329 -0.000398929 0.000680745 ------------------------------------------------------------------- Cartesian Forces: Max 0.021027289 RMS 0.004584760 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15713 NET REACTION COORDINATE UP TO THIS POINT = 3.30024 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.413872 0.028618 0.288528 2 1 0 1.861521 -0.016980 1.265668 3 6 0 1.249424 1.194529 -0.304848 4 1 0 1.567771 2.116073 0.146179 5 1 0 0.812084 1.278272 -1.278406 6 6 0 0.767177 -1.226473 -0.220393 7 1 0 0.808539 -1.277908 -1.301605 8 1 0 1.241071 -2.114122 0.181110 9 6 0 -1.413820 0.031889 -0.288517 10 1 0 -1.861604 -0.012642 -1.265644 11 6 0 -0.770034 -1.224715 0.220356 12 1 0 -1.245969 -2.111250 -0.181195 13 1 0 -0.811520 -1.276107 1.301565 14 6 0 -1.246620 1.197400 0.304877 15 1 0 -0.809065 1.280099 1.278426 16 1 0 -1.562822 2.119697 -0.146122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075765 0.000000 3 C 1.318518 2.075799 0.000000 4 H 2.097956 2.426821 1.074250 0.000000 5 H 2.092622 3.041596 1.070557 1.817255 0.000000 6 C 1.500823 2.206545 2.470009 3.456579 2.719403 7 H 2.145218 3.047885 2.702008 3.767176 2.556287 8 H 2.152378 2.441153 3.344159 4.242936 3.717869 9 C 2.885972 3.625705 2.906005 3.663696 2.736420 10 H 3.625727 4.502135 3.472590 4.276130 2.969045 11 C 2.518917 3.078374 3.194807 4.078199 3.318785 12 H 3.445930 4.016948 4.143724 5.088671 4.114403 13 H 2.771447 2.954968 3.596122 4.301492 3.977083 14 C 2.905949 3.472518 2.569437 2.964784 2.598382 15 H 2.736339 2.968940 2.598356 2.762279 3.027461 16 H 3.663638 4.276057 2.964769 3.144211 2.762289 6 7 8 9 10 6 C 0.000000 7 H 1.083224 0.000000 8 H 1.083375 1.756355 0.000000 9 C 2.518901 2.771424 3.445919 0.000000 10 H 3.078380 2.954971 4.016953 1.075765 0.000000 11 C 1.599151 2.193419 2.199348 1.500822 2.206545 12 H 2.199347 2.484106 2.513294 2.152379 2.441146 13 H 2.193423 3.066119 2.484113 2.145223 3.047881 14 C 3.194754 3.596055 4.143683 1.318518 2.075799 15 H 3.318720 3.977009 4.114352 2.092622 3.041596 16 H 4.078145 4.301419 5.088626 2.097956 2.426823 11 12 13 14 15 11 C 0.000000 12 H 1.083375 0.000000 13 H 1.083224 1.756356 0.000000 14 C 2.470004 3.344164 2.702025 0.000000 15 H 2.719399 3.717879 2.556312 1.070557 0.000000 16 H 3.456575 4.242939 3.767192 1.074250 1.817253 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5765875 3.8094843 2.3806816 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4017174708 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.668879859 A.U. after 10 cycles Convg = 0.4703D-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 0.002008363 -0.000525851 0.000534422 2 1 0.000546564 -0.000402284 -0.000154526 3 6 0.019778008 -0.000506168 -0.003067239 4 1 0.003006068 -0.000428529 -0.000623418 5 1 0.000979912 0.000313455 0.000015847 6 6 -0.004372098 0.001217207 0.000328635 7 1 -0.000266874 0.000250390 -0.000013315 8 1 -0.000224601 0.000054867 -0.000176255 9 6 -0.002008801 -0.000520177 -0.000535129 10 1 -0.000547267 -0.000400979 0.000154409 11 6 0.004376222 0.001208351 -0.000328804 12 1 0.000224766 0.000054339 0.000176395 13 1 0.000267569 0.000250004 0.000013415 14 6 -0.019781258 -0.000458985 0.003067764 15 1 -0.000979330 0.000315826 -0.000015694 16 1 -0.003007242 -0.000421466 0.000623492 ------------------------------------------------------------------- Cartesian Forces: Max 0.019781258 RMS 0.004269828 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15714 NET REACTION COORDINATE UP TO THIS POINT = 3.45739 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.415480 0.028210 0.288880 2 1 0 1.866271 -0.020464 1.264438 3 6 0 1.263599 1.194107 -0.307047 4 1 0 1.593642 2.112842 0.141273 5 1 0 0.820796 1.280914 -1.277951 6 6 0 0.764360 -1.225560 -0.220285 7 1 0 0.806367 -1.275618 -1.301605 8 1 0 1.239288 -2.113577 0.179444 9 6 0 -1.415427 0.031486 -0.288870 10 1 0 -1.866360 -0.016114 -1.264414 11 6 0 -0.767214 -1.223808 0.220247 12 1 0 -1.244184 -2.110709 -0.179527 13 1 0 -0.809342 -1.273820 1.301564 14 6 0 -1.260798 1.197012 0.307076 15 1 0 -0.817772 1.282762 1.277972 16 1 0 -1.588701 2.116526 -0.141215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075776 0.000000 3 C 1.318147 2.075563 0.000000 4 H 2.097431 2.426277 1.074240 0.000000 5 H 2.092337 3.041438 1.070637 1.817578 0.000000 6 C 1.501714 2.207003 2.472156 3.458808 2.721075 7 H 2.144907 3.046864 2.701434 3.766079 2.556681 8 H 2.151807 2.439558 3.343358 4.241420 3.717755 9 C 2.889263 3.631116 2.920479 3.683960 2.745915 10 H 3.631138 4.508619 3.489675 4.298840 2.983836 11 C 2.517223 3.077923 3.201336 4.088166 3.322650 12 H 3.445024 4.016104 4.150548 5.098485 4.119925 13 H 2.769593 2.954858 3.602136 4.311622 3.979688 14 C 2.920426 3.489606 2.598025 3.002342 2.617706 15 H 2.745836 2.983734 2.617680 2.792138 3.036059 16 H 3.683904 4.298770 3.002328 3.194858 2.792149 6 7 8 9 10 6 C 0.000000 7 H 1.083292 0.000000 8 H 1.083474 1.755876 0.000000 9 C 2.517209 2.769571 3.445015 0.000000 10 H 3.077930 2.954861 4.016108 1.075776 0.000000 11 C 1.593672 2.189720 2.195314 1.501713 2.207004 12 H 2.195313 2.482176 2.509283 2.151808 2.439551 13 H 2.189725 3.063823 2.482183 2.144911 3.046860 14 C 3.201285 3.602072 4.150508 1.318147 2.075563 15 H 3.322588 3.979617 4.119876 2.092337 3.041438 16 H 4.088115 4.311554 5.098443 2.097431 2.426278 11 12 13 14 15 11 C 0.000000 12 H 1.083473 0.000000 13 H 1.083293 1.755876 0.000000 14 C 2.472151 3.343363 2.701450 0.000000 15 H 2.721071 3.717765 2.556705 1.070637 0.000000 16 H 3.458804 4.241424 3.766094 1.074240 1.817577 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5802964 3.7782789 2.3698442 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1698165647 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.670351245 A.U. after 10 cycles Convg = 0.4515D-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 0.002348788 -0.000559972 0.000408186 2 1 0.000519078 -0.000385581 -0.000138281 3 6 0.018589918 -0.000556227 -0.002713874 4 1 0.002815647 -0.000440021 -0.000563799 5 1 0.000996743 0.000300572 -0.000011370 6 6 -0.003351279 0.001302440 0.000045840 7 1 -0.000225774 0.000258448 -0.000034249 8 1 -0.000171412 0.000053519 -0.000195128 9 6 -0.002349321 -0.000553684 -0.000408880 10 1 -0.000519813 -0.000384317 0.000138159 11 6 0.003355459 0.001295852 -0.000045781 12 1 0.000171535 0.000053129 0.000195227 13 1 0.000226537 0.000258180 0.000034180 14 6 -0.018592879 -0.000511936 0.002714657 15 1 -0.000996352 0.000302984 0.000011247 16 1 -0.002816876 -0.000433387 0.000563866 ------------------------------------------------------------------- Cartesian Forces: Max 0.018592879 RMS 0.003991521 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15716 NET REACTION COORDINATE UP TO THIS POINT = 3.61454 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.417441 0.027756 0.289163 2 1 0 1.871071 -0.024031 1.263258 3 6 0 1.277802 1.193616 -0.309129 4 1 0 1.619431 2.109351 0.136597 5 1 0 0.830202 1.283611 -1.277643 6 6 0 0.762044 -1.224527 -0.220363 7 1 0 0.804382 -1.273109 -1.301800 8 1 0 1.237819 -2.113030 0.177516 9 6 0 -1.417389 0.031037 -0.289154 10 1 0 -1.871167 -0.019669 -1.263236 11 6 0 -0.764895 -1.222779 0.220326 12 1 0 -1.242714 -2.110165 -0.177598 13 1 0 -0.807350 -1.271314 1.301759 14 6 0 -1.275004 1.196555 0.309159 15 1 0 -0.827174 1.285482 1.277664 16 1 0 -1.614500 2.113096 -0.136539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075789 0.000000 3 C 1.317833 2.075340 0.000000 4 H 2.096929 2.425697 1.074221 0.000000 5 H 2.092105 3.041301 1.070730 1.817911 0.000000 6 C 1.502456 2.207320 2.474127 3.460819 2.722727 7 H 2.144587 3.045905 2.700788 3.764880 2.556964 8 H 2.151208 2.437983 3.342504 4.239788 3.717635 9 C 2.893219 3.636891 2.935310 3.704446 2.756395 10 H 3.636912 4.515255 3.506906 4.321635 2.999357 11 C 2.516180 3.077827 3.208099 4.098183 3.327196 12 H 3.444560 4.015430 4.157556 5.108317 4.126111 13 H 2.768145 2.954849 3.608144 4.321546 3.982780 14 C 2.935259 3.506839 2.626615 3.039856 2.637690 15 H 2.756320 2.999259 2.637665 2.822529 3.045734 16 H 3.704393 4.321567 3.039842 3.245447 2.822540 6 7 8 9 10 6 C 0.000000 7 H 1.083354 0.000000 8 H 1.083563 1.755480 0.000000 9 C 2.516167 2.768125 3.444551 0.000000 10 H 3.077834 2.954854 4.015435 1.075789 0.000000 11 C 1.589261 2.186785 2.192086 1.502456 2.207321 12 H 2.192085 2.480946 2.505825 2.151210 2.437977 13 H 2.186788 3.062058 2.480952 2.144591 3.045902 14 C 3.208051 3.608085 4.157519 1.317833 2.075340 15 H 3.327137 3.982712 4.126064 2.092104 3.041301 16 H 4.098135 4.321482 5.108277 2.096929 2.425698 11 12 13 14 15 11 C 0.000000 12 H 1.083563 0.000000 13 H 1.083354 1.755480 0.000000 14 C 2.474122 3.342510 2.700803 0.000000 15 H 2.722722 3.717644 2.556987 1.070729 0.000000 16 H 3.460815 4.239793 3.764894 1.074221 1.817910 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5845470 3.7458200 2.3585716 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9234770991 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401128 trying DSYEV. SCF Done: E(RHF) = -231.671730805 A.U. after 10 cycles Convg = 0.4340D-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 0.002629426 -0.000586540 0.000298485 2 1 0.000492161 -0.000368412 -0.000121992 3 6 0.017458278 -0.000596564 -0.002391854 4 1 0.002623424 -0.000439919 -0.000503364 5 1 0.001001875 0.000284006 -0.000030992 6 6 -0.002596511 0.001366396 -0.000172730 7 1 -0.000198188 0.000263458 -0.000047795 8 1 -0.000135074 0.000051041 -0.000210703 9 6 -0.002630110 -0.000579604 -0.000299057 10 1 -0.000492817 -0.000367212 0.000121923 11 6 0.002600849 0.001361535 0.000172504 12 1 0.000135277 0.000050866 0.000210858 13 1 0.000198885 0.000263186 0.000047921 14 6 -0.017461495 -0.000555060 0.002392128 15 1 -0.001001238 0.000286430 0.000031247 16 1 -0.002624743 -0.000433607 0.000503423 ------------------------------------------------------------------- Cartesian Forces: Max 0.017461495 RMS 0.003740956 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15716 NET REACTION COORDINATE UP TO THIS POINT = 3.77171 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.419741 0.027256 0.289382 2 1 0 1.875910 -0.027673 1.262136 3 6 0 1.292010 1.193062 -0.311090 4 1 0 1.645002 2.105644 0.132184 5 1 0 0.840238 1.286328 -1.277462 6 6 0 0.760115 -1.223379 -0.220605 7 1 0 0.802489 -1.270393 -1.302158 8 1 0 1.236557 -2.112490 0.175332 9 6 0 -1.419690 0.030543 -0.289373 10 1 0 -1.876013 -0.023300 -1.262114 11 6 0 -0.762962 -1.221635 0.220568 12 1 0 -1.241450 -2.109627 -0.175412 13 1 0 -0.805449 -1.268601 1.302118 14 6 0 -1.289215 1.196035 0.311120 15 1 0 -0.837204 1.288223 1.277484 16 1 0 -1.640083 2.109450 -0.132125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075805 0.000000 3 C 1.317568 2.075132 0.000000 4 H 2.096462 2.425108 1.074198 0.000000 5 H 2.091910 3.041179 1.070828 1.818249 0.000000 6 C 1.503090 2.207540 2.475941 3.462640 2.724333 7 H 2.144270 3.045027 2.700085 3.763615 2.557119 8 H 2.150599 2.436468 3.341610 4.238082 3.717477 9 C 2.897815 3.643013 2.950464 3.725063 2.767777 10 H 3.643034 4.522034 3.524253 4.344424 3.015524 11 C 2.515682 3.077996 3.215017 4.108149 3.332299 12 H 3.444450 4.014849 4.164683 5.118079 4.132850 13 H 2.767011 2.954859 3.614078 4.331164 3.986249 14 C 2.950416 3.524189 2.655160 3.077180 2.658254 15 H 2.767704 3.015428 2.658228 2.853285 3.056398 16 H 3.725014 4.344361 3.077169 3.295704 2.853301 6 7 8 9 10 6 C 0.000000 7 H 1.083403 0.000000 8 H 1.083643 1.755140 0.000000 9 C 2.515670 2.766992 3.444442 0.000000 10 H 3.078003 2.954863 4.014855 1.075805 0.000000 11 C 1.585686 2.184424 2.189462 1.503089 2.207540 12 H 2.189462 2.480233 2.502708 2.150600 2.436463 13 H 2.184428 3.060673 2.480239 2.144274 3.045024 14 C 3.214972 3.614022 4.164648 1.317568 2.075132 15 H 3.332243 3.986184 4.132804 2.091910 3.041180 16 H 4.108105 4.331106 5.118043 2.096463 2.425110 11 12 13 14 15 11 C 0.000000 12 H 1.083643 0.000000 13 H 1.083403 1.755141 0.000000 14 C 2.475937 3.341615 2.700099 0.000000 15 H 2.724329 3.717486 2.557139 1.070828 0.000000 16 H 3.462637 4.238088 3.763628 1.074198 1.818248 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5893245 3.7124321 2.3469617 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6661373565 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.673025359 A.U. after 10 cycles Convg = 0.4178D-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 0.002846041 -0.000607104 0.000204091 2 1 0.000464476 -0.000351896 -0.000107661 3 6 0.016390122 -0.000629108 -0.002095929 4 1 0.002434299 -0.000432593 -0.000444623 5 1 0.000994912 0.000266109 -0.000047885 6 6 -0.002051936 0.001416328 -0.000338077 7 1 -0.000178417 0.000266148 -0.000061861 8 1 -0.000109288 0.000046762 -0.000223326 9 6 -0.002846769 -0.000599701 -0.000204684 10 1 -0.000465191 -0.000350791 0.000107587 11 6 0.002056084 0.001412317 0.000338219 12 1 0.000109387 0.000046577 0.000223413 13 1 0.000179075 0.000265776 0.000061828 14 6 -0.016392747 -0.000590117 0.002096668 15 1 -0.000994693 0.000268489 0.000047483 16 1 -0.002435354 -0.000427196 0.000444757 ------------------------------------------------------------------- Cartesian Forces: Max 0.016392747 RMS 0.003512970 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15717 NET REACTION COORDINATE UP TO THIS POINT = 3.92888 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.422357 0.026710 0.289539 2 1 0 1.880764 -0.031390 1.261075 3 6 0 1.306214 1.192447 -0.312927 4 1 0 1.670248 2.101760 0.128064 5 1 0 0.850822 1.289042 -1.277394 6 6 0 0.758472 -1.222119 -0.220994 7 1 0 0.800647 -1.267475 -1.302676 8 1 0 1.235442 -2.111959 0.172884 9 6 0 -1.422306 0.030004 -0.289530 10 1 0 -1.880875 -0.027005 -1.261054 11 6 0 -0.761316 -1.220379 0.220957 12 1 0 -1.240335 -2.109098 -0.172965 13 1 0 -0.803600 -1.265687 1.302636 14 6 0 -1.303420 1.195453 0.312957 15 1 0 -0.847786 1.290963 1.277415 16 1 0 -1.665339 2.105624 -0.128005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075823 0.000000 3 C 1.317345 2.074938 0.000000 4 H 2.096034 2.424533 1.074171 0.000000 5 H 2.091749 3.041076 1.070938 1.818593 0.000000 6 C 1.503650 2.207693 2.477620 3.464297 2.725883 7 H 2.143965 3.044237 2.699336 3.762308 2.557134 8 H 2.149989 2.435030 3.340677 4.236331 3.717264 9 C 2.903006 3.649441 2.965913 3.745725 2.779958 10 H 3.649461 4.528917 3.541686 4.367123 3.032230 11 C 2.515623 3.078332 3.222024 4.117977 3.337849 12 H 3.444636 4.014300 4.171894 5.127713 4.140056 13 H 2.766142 2.954832 3.619914 4.340420 3.990026 14 C 2.965867 3.541624 2.683640 3.114206 2.679316 15 H 2.779889 3.032139 2.679292 2.884249 3.067951 16 H 3.745677 4.367061 3.114195 3.345404 2.884262 6 7 8 9 10 6 C 0.000000 7 H 1.083453 0.000000 8 H 1.083723 1.754844 0.000000 9 C 2.515612 2.766123 3.444628 0.000000 10 H 3.078340 2.954836 4.014306 1.075823 0.000000 11 C 1.582744 2.182522 2.187297 1.503649 2.207694 12 H 2.187297 2.479956 2.499818 2.149990 2.435024 13 H 2.182526 3.059618 2.479962 2.143969 3.044234 14 C 3.221981 3.619859 4.171860 1.317345 2.074938 15 H 3.337795 3.989963 4.140013 2.091748 3.041075 16 H 4.117934 4.340361 5.127677 2.096033 2.424534 11 12 13 14 15 11 C 0.000000 12 H 1.083723 0.000000 13 H 1.083453 1.754844 0.000000 14 C 2.477617 3.340682 2.699351 0.000000 15 H 2.725879 3.717272 2.557156 1.070936 0.000000 16 H 3.464293 4.236335 3.762321 1.074171 1.818590 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5946107 3.6783898 2.3351001 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4006586829 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.674240675 A.U. after 10 cycles Convg = 0.4028D-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 0.002995803 -0.000624680 0.000124207 2 1 0.000437081 -0.000336334 -0.000094089 3 6 0.015375024 -0.000655219 -0.001832128 4 1 0.002252870 -0.000419759 -0.000389003 5 1 0.000982620 0.000247138 -0.000056753 6 6 -0.001654273 0.001451546 -0.000469242 7 1 -0.000168382 0.000267764 -0.000068932 8 1 -0.000095418 0.000044826 -0.000234534 9 6 -0.002996649 -0.000617282 -0.000124622 10 1 -0.000437671 -0.000335254 0.000094045 11 6 0.001658307 0.001448392 0.000469306 12 1 0.000095617 0.000044668 0.000234552 13 1 0.000169191 0.000267702 0.000068802 14 6 -0.015378286 -0.000618707 0.001832026 15 1 -0.000981774 0.000249525 0.000057397 16 1 -0.002254060 -0.000414326 0.000388966 ------------------------------------------------------------------- Cartesian Forces: Max 0.015378286 RMS 0.003301297 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15717 NET REACTION COORDINATE UP TO THIS POINT = 4.08605 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.425259 0.026115 0.289638 2 1 0 1.885617 -0.035185 1.260078 3 6 0 1.320398 1.191772 -0.314640 4 1 0 1.695119 2.097725 0.124245 5 1 0 0.861927 1.291734 -1.277421 6 6 0 0.757045 -1.220748 -0.221519 7 1 0 0.798766 -1.264352 -1.303328 8 1 0 1.234382 -2.111441 0.170176 9 6 0 -1.425209 0.029416 -0.289630 10 1 0 -1.885735 -0.030789 -1.260058 11 6 0 -0.759884 -1.219010 0.221482 12 1 0 -1.239272 -2.108582 -0.170256 13 1 0 -0.801710 -1.262564 1.303288 14 6 0 -1.317608 1.194812 0.314670 15 1 0 -0.858881 1.293681 1.277444 16 1 0 -1.690221 2.101648 -0.124185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075844 0.000000 3 C 1.317158 2.074761 0.000000 4 H 2.095649 2.423987 1.074144 0.000000 5 H 2.091604 3.040979 1.071044 1.818928 0.000000 6 C 1.504148 2.207796 2.479172 3.465805 2.727360 7 H 2.143674 3.043541 2.698546 3.760980 2.556997 8 H 2.149384 2.433686 3.339710 4.234556 3.716969 9 C 2.908733 3.656136 2.981619 3.766383 2.792878 10 H 3.656156 4.535879 3.559179 4.389690 3.049428 11 C 2.515916 3.078766 3.229067 4.127618 3.343772 12 H 3.445019 4.013696 4.179126 5.137159 4.147649 13 H 2.765424 2.954666 3.625576 4.349235 3.994018 14 C 2.981576 3.559120 2.712031 3.150878 2.700837 15 H 2.792808 3.049337 2.700810 2.915351 3.080343 16 H 3.766338 4.389631 3.150869 3.394446 2.915369 6 7 8 9 10 6 C 0.000000 7 H 1.083490 0.000000 8 H 1.083794 1.754575 0.000000 9 C 2.515906 2.765408 3.445013 0.000000 10 H 3.078774 2.954673 4.013703 1.075843 0.000000 11 C 1.580293 2.180938 2.185443 1.504148 2.207797 12 H 2.185442 2.479955 2.496971 2.149385 2.433682 13 H 2.180940 3.058753 2.479960 2.143677 3.043538 14 C 3.229027 3.625527 4.179095 1.317158 2.074761 15 H 3.343720 3.993959 4.147607 2.091605 3.040980 16 H 4.127578 4.349183 5.137127 2.095650 2.423988 11 12 13 14 15 11 C 0.000000 12 H 1.083794 0.000000 13 H 1.083490 1.754576 0.000000 14 C 2.479169 3.339716 2.698558 0.000000 15 H 2.727356 3.716977 2.557015 1.071045 0.000000 16 H 3.465802 4.234562 3.760991 1.074144 1.818928 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6004105 3.6439307 2.3230671 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1300603328 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.675381795 A.U. after 10 cycles Convg = 0.3893D-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 0.003086454 -0.000637989 0.000056303 2 1 0.000408308 -0.000321639 -0.000082215 3 6 0.014419294 -0.000676118 -0.001587685 4 1 0.002080510 -0.000404517 -0.000336909 5 1 0.000960434 0.000229100 -0.000068331 6 6 -0.001372934 0.001478971 -0.000571401 7 1 -0.000160730 0.000268666 -0.000079820 8 1 -0.000083779 0.000039935 -0.000243673 9 6 -0.003087391 -0.000630084 -0.000056651 10 1 -0.000409002 -0.000320708 0.000082133 11 6 0.001377326 0.001476540 0.000571054 12 1 0.000083778 0.000039766 0.000243797 13 1 0.000161368 0.000268390 0.000080068 14 6 -0.014421314 -0.000642005 0.001589026 15 1 -0.000960712 0.000231362 0.000067330 16 1 -0.002081608 -0.000399670 0.000336976 ------------------------------------------------------------------- Cartesian Forces: Max 0.014421314 RMS 0.003104256 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15718 NET REACTION COORDINATE UP TO THIS POINT = 4.24323 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.428414 0.025474 0.289683 2 1 0 1.890433 -0.039062 1.259146 3 6 0 1.334563 1.191040 -0.316230 4 1 0 1.719568 2.093562 0.120745 5 1 0 0.873470 1.294397 -1.277535 6 6 0 0.755765 -1.219269 -0.222176 7 1 0 0.796840 -1.261013 -1.304127 8 1 0 1.233372 -2.110936 0.167183 9 6 0 -1.428365 0.028783 -0.289675 10 1 0 -1.890558 -0.034655 -1.259127 11 6 0 -0.758600 -1.217533 0.222138 12 1 0 -1.238262 -2.108079 -0.167261 13 1 0 -0.799776 -1.259229 1.304087 14 6 0 -1.331775 1.194113 0.316261 15 1 0 -0.870426 1.296372 1.277557 16 1 0 -1.714681 2.097541 -0.120685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075865 0.000000 3 C 1.316998 2.074598 0.000000 4 H 2.095304 2.423477 1.074114 0.000000 5 H 2.091484 3.040901 1.071166 1.819267 0.000000 6 C 1.504607 2.207866 2.480614 3.467183 2.728765 7 H 2.143400 3.042939 2.697712 3.759635 2.556697 8 H 2.148789 2.432442 3.338709 4.232771 3.716589 9 C 2.914937 3.663041 2.997552 3.786983 2.806437 10 H 3.663060 4.542864 3.576701 4.412070 3.067013 11 C 2.516478 3.079214 3.236108 4.137021 3.349995 12 H 3.445578 4.013004 4.186384 5.146406 4.155594 13 H 2.764834 2.954327 3.631067 4.357591 3.998191 14 C 2.997510 3.576643 2.740330 3.187150 2.722746 15 H 2.806376 3.066931 2.722724 2.946488 3.093488 16 H 3.786940 4.412013 3.187141 3.442727 2.946501 6 7 8 9 10 6 C 0.000000 7 H 1.083535 0.000000 8 H 1.083872 1.754333 0.000000 9 C 2.516469 2.764819 3.445571 0.000000 10 H 3.079222 2.954334 4.013010 1.075865 0.000000 11 C 1.578201 2.179626 2.183837 1.504606 2.207867 12 H 2.183837 2.480247 2.494160 2.148791 2.432437 13 H 2.179629 3.058099 2.480251 2.143403 3.042936 14 C 3.236070 3.631019 4.186353 1.316998 2.074598 15 H 3.349947 3.998135 4.155556 2.091482 3.040900 16 H 4.136984 4.357541 5.146374 2.095304 2.423478 11 12 13 14 15 11 C 0.000000 12 H 1.083872 0.000000 13 H 1.083535 1.754333 0.000000 14 C 2.480610 3.338714 2.697723 0.000000 15 H 2.728761 3.716597 2.556715 1.071163 0.000000 16 H 3.467180 4.232775 3.759645 1.074114 1.819263 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6067060 3.6092410 2.3109244 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8561893690 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.676453256 A.U. after 10 cycles Convg = 0.3766D-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 0.003120103 -0.000650897 0.000000703 2 1 0.000380018 -0.000308152 -0.000070874 3 6 0.013509906 -0.000690124 -0.001376718 4 1 0.001920585 -0.000385961 -0.000288751 5 1 0.000938553 0.000210684 -0.000069332 6 6 -0.001158147 0.001492390 -0.000659720 7 1 -0.000160665 0.000269103 -0.000082627 8 1 -0.000080959 0.000040401 -0.000253091 9 6 -0.003120802 -0.000643093 -0.000001076 10 1 -0.000380515 -0.000307139 0.000070849 11 6 0.001161921 0.001490269 0.000659912 12 1 0.000081199 0.000040320 0.000253194 13 1 0.000161482 0.000268871 0.000082416 14 6 -0.013513894 -0.000658321 0.001375252 15 1 -0.000937158 0.000213103 0.000071111 16 1 -0.001921628 -0.000381457 0.000288752 ------------------------------------------------------------------- Cartesian Forces: Max 0.013513894 RMS 0.002917997 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15718 NET REACTION COORDINATE UP TO THIS POINT = 4.40040 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.431788 0.024778 0.289679 2 1 0 1.895194 -0.043031 1.258282 3 6 0 1.348695 1.190253 -0.317699 4 1 0 1.743608 2.089285 0.117558 5 1 0 0.885460 1.297019 -1.277721 6 6 0 0.754604 -1.217679 -0.222963 7 1 0 0.794774 -1.257455 -1.305049 8 1 0 1.232329 -2.110443 0.163908 9 6 0 -1.431740 0.028096 -0.289671 10 1 0 -1.895327 -0.038611 -1.258263 11 6 0 -0.757435 -1.215945 0.222925 12 1 0 -1.237217 -2.107587 -0.163986 13 1 0 -0.797699 -1.255675 1.305009 14 6 0 -1.345911 1.193360 0.317730 15 1 0 -0.882401 1.299024 1.277745 16 1 0 -1.738734 2.093321 -0.117497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075888 0.000000 3 C 1.316869 2.074456 0.000000 4 H 2.095005 2.423014 1.074087 0.000000 5 H 2.091366 3.040823 1.071274 1.819590 0.000000 6 C 1.505018 2.207901 2.481946 3.468443 2.730081 7 H 2.143145 3.042436 2.696844 3.758294 2.556230 8 H 2.148202 2.431303 3.337676 4.230989 3.716101 9 C 2.921549 3.670110 3.013671 3.807515 2.820607 10 H 3.670128 4.549843 3.594224 4.434261 3.084974 11 C 2.517250 3.079631 3.243123 4.146186 3.356490 12 H 3.446213 4.012136 4.193605 5.155417 4.163833 13 H 2.764249 2.953703 3.636311 4.365437 4.002470 14 C 3.013633 3.594171 2.768516 3.223023 2.745036 15 H 2.820540 3.084887 2.745007 2.977662 3.107369 16 H 3.807476 4.434208 3.223016 3.490268 2.977685 6 7 8 9 10 6 C 0.000000 7 H 1.083562 0.000000 8 H 1.083936 1.754103 0.000000 9 C 2.517241 2.764236 3.446207 0.000000 10 H 3.079640 2.953712 4.012143 1.075888 0.000000 11 C 1.576413 2.178481 2.182377 1.505018 2.207902 12 H 2.182376 2.480673 2.491221 2.148203 2.431299 13 H 2.178483 3.057512 2.480677 2.143147 3.042433 14 C 3.243088 3.636267 4.193578 1.316869 2.074455 15 H 3.356442 4.002415 4.163794 2.091369 3.040826 16 H 4.146152 4.365392 5.155389 2.095005 2.423015 11 12 13 14 15 11 C 0.000000 12 H 1.083936 0.000000 13 H 1.083562 1.754103 0.000000 14 C 2.481943 3.337681 2.696855 0.000000 15 H 2.730079 3.716111 2.556248 1.071278 0.000000 16 H 3.468440 4.230994 3.758304 1.074087 1.819593 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6135019 3.5744825 2.2987297 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5813051007 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.677459215 A.U. after 10 cycles Convg = 0.3658D-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 0.003109213 -0.000654747 -0.000047476 2 1 0.000350589 -0.000294936 -0.000060995 3 6 0.012663317 -0.000703518 -0.001175405 4 1 0.001769826 -0.000368539 -0.000245014 5 1 0.000907340 0.000194999 -0.000079349 6 6 -0.001012151 0.001500994 -0.000729886 7 1 -0.000157266 0.000269170 -0.000094082 8 1 -0.000072462 0.000035201 -0.000260781 9 6 -0.003110517 -0.000647192 0.000047053 10 1 -0.000351303 -0.000294229 0.000060917 11 6 0.001016682 0.001499394 0.000729552 12 1 0.000072413 0.000035044 0.000260817 13 1 0.000157846 0.000268922 0.000094357 14 6 -0.012663921 -0.000673014 0.001178635 15 1 -0.000908777 0.000196891 0.000076572 16 1 -0.001770829 -0.000364440 0.000245085 ------------------------------------------------------------------- Cartesian Forces: Max 0.012663921 RMS 0.002744143 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15718 NET REACTION COORDINATE UP TO THIS POINT = 4.55758 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.435347 0.024038 0.289626 2 1 0 1.899860 -0.047085 1.257486 3 6 0 1.362804 1.189409 -0.319049 4 1 0 1.767193 2.084909 0.114705 5 1 0 0.897804 1.299609 -1.277975 6 6 0 0.753506 -1.215987 -0.223882 7 1 0 0.792619 -1.253662 -1.306130 8 1 0 1.231329 -2.109961 0.160304 9 6 0 -1.435300 0.027364 -0.289619 10 1 0 -1.900001 -0.042655 -1.257469 11 6 0 -0.756332 -1.214255 0.223844 12 1 0 -1.236217 -2.107107 -0.160381 13 1 0 -0.795536 -1.251885 1.306091 14 6 0 -1.360022 1.192549 0.319081 15 1 0 -0.894759 1.301642 1.277998 16 1 0 -1.762329 2.089000 -0.114645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075911 0.000000 3 C 1.316752 2.074321 0.000000 4 H 2.094733 2.422591 1.074054 0.000000 5 H 2.091269 3.040767 1.071405 1.819915 0.000000 6 C 1.505410 2.207920 2.483190 3.469599 2.731329 7 H 2.142908 3.042029 2.695930 3.756943 2.555592 8 H 2.147626 2.430267 3.336601 4.229204 3.715515 9 C 2.928507 3.677278 3.029951 3.827915 2.835283 10 H 3.677295 4.556750 3.611719 4.456199 3.103193 11 C 2.518165 3.079945 3.250088 4.155066 3.363204 12 H 3.446961 4.011112 4.200846 5.164217 4.172383 13 H 2.763696 2.952806 3.641349 4.372776 4.006859 14 C 3.029913 3.611666 2.796605 3.258458 2.767639 15 H 2.835233 3.103124 2.767625 3.008778 3.121904 16 H 3.827876 4.456146 3.258451 3.536969 3.008784 6 7 8 9 10 6 C 0.000000 7 H 1.083610 0.000000 8 H 1.084021 1.753894 0.000000 9 C 2.518157 2.763683 3.446955 0.000000 10 H 3.079953 2.952814 4.011117 1.075911 0.000000 11 C 1.574825 2.177527 2.181083 1.505410 2.207920 12 H 2.181083 2.481388 2.488298 2.147628 2.430262 13 H 2.177530 3.057112 2.481391 2.142910 3.042026 14 C 3.250055 3.641308 4.200819 1.316753 2.074323 15 H 3.363165 4.006812 4.172352 2.091265 3.040763 16 H 4.155033 4.372732 5.164190 2.094733 2.422592 11 12 13 14 15 11 C 0.000000 12 H 1.084022 0.000000 13 H 1.083610 1.753894 0.000000 14 C 2.483187 3.336607 2.695940 0.000000 15 H 2.731326 3.715521 2.555608 1.071398 0.000000 16 H 3.469596 4.229208 3.756952 1.074054 1.819908 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6207698 3.5397766 2.2865245 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3062821498 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.678403541 A.U. after 10 cycles Convg = 0.3546D-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 0.003056008 -0.000665675 -0.000083882 2 1 0.000321449 -0.000282602 -0.000051371 3 6 0.011850523 -0.000704948 -0.001013500 4 1 0.001634198 -0.000347480 -0.000204561 5 1 0.000883838 0.000178419 -0.000074262 6 6 -0.000879468 0.001491230 -0.000799499 7 1 -0.000163968 0.000269623 -0.000090364 8 1 -0.000077842 0.000041463 -0.000270167 9 6 -0.003056855 -0.000657802 0.000083977 10 1 -0.000321754 -0.000281565 0.000051334 11 6 0.000882816 0.001489294 0.000799895 12 1 0.000078180 0.000041453 0.000270267 13 1 0.000164808 0.000269357 0.000090054 14 6 -0.011856461 -0.000678050 0.001008610 15 1 -0.000880360 0.000180913 0.000078970 16 1 -0.001635112 -0.000343630 0.000204500 ------------------------------------------------------------------- Cartesian Forces: Max 0.011856461 RMS 0.002577574 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15718 NET REACTION COORDINATE UP TO THIS POINT = 4.71476 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.439056 0.023236 0.289531 2 1 0 1.904401 -0.051238 1.256765 3 6 0 1.376868 1.188517 -0.320285 4 1 0 1.790403 2.080439 0.112163 5 1 0 0.910587 1.302155 -1.278295 6 6 0 0.752485 -1.214185 -0.224939 7 1 0 0.790221 -1.249628 -1.307324 8 1 0 1.230211 -2.109486 0.156399 9 6 0 -1.439011 0.026571 -0.289522 10 1 0 -1.904551 -0.046795 -1.256748 11 6 0 -0.755307 -1.212456 0.224901 12 1 0 -1.235096 -2.106634 -0.156476 13 1 0 -0.793127 -1.247856 1.307285 14 6 0 -1.374091 1.191690 0.320315 15 1 0 -0.907503 1.304219 1.278322 16 1 0 -1.785555 2.084585 -0.112099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075935 0.000000 3 C 1.316670 2.074216 0.000000 4 H 2.094514 2.422222 1.074033 0.000000 5 H 2.091170 3.040702 1.071502 1.820213 0.000000 6 C 1.505746 2.207895 2.484336 3.470657 2.732494 7 H 2.142689 3.041725 2.694987 3.755617 2.554785 8 H 2.147054 2.429345 3.335499 4.227439 3.714808 9 C 2.935742 3.684489 3.046348 3.848225 2.850508 10 H 3.684506 4.563538 3.629141 4.477915 3.121720 11 C 2.519195 3.080132 3.257003 4.163713 3.370174 12 H 3.447660 4.009781 4.207994 5.172755 4.181182 13 H 2.762994 2.951457 3.646062 4.379554 4.011287 14 C 3.046313 3.629093 2.824562 3.293512 2.790611 15 H 2.850432 3.121623 2.790570 3.039925 3.137156 16 H 3.848192 4.477868 3.293508 3.582986 3.039966 6 7 8 9 10 6 C 0.000000 7 H 1.083623 0.000000 8 H 1.084068 1.753691 0.000000 9 C 2.519187 2.762984 3.447656 0.000000 10 H 3.080141 2.951468 4.009789 1.075934 0.000000 11 C 1.573467 2.176639 2.179826 1.505746 2.207897 12 H 2.179824 2.482101 2.485084 2.147056 2.429343 13 H 2.176639 3.056660 2.482104 2.142691 3.041722 14 C 3.256972 3.646024 4.207971 1.316669 2.074213 15 H 3.370121 4.011231 4.181138 2.091177 3.040711 16 H 4.163685 4.379516 5.172733 2.094515 2.422222 11 12 13 14 15 11 C 0.000000 12 H 1.084067 0.000000 13 H 1.083622 1.753691 0.000000 14 C 2.484333 3.335505 2.694997 0.000000 15 H 2.732492 3.714819 2.554801 1.071515 0.000000 16 H 3.470657 4.227445 3.755626 1.074033 1.820225 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6285132 3.5052380 2.2743520 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.0330494836 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.679289852 A.U. after 10 cycles Convg = 0.3454D-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 0.002975730 -0.000651825 -0.000123082 2 1 0.000291714 -0.000269994 -0.000042192 3 6 0.011111342 -0.000717260 -0.000837653 4 1 0.001501574 -0.000332840 -0.000169019 5 1 0.000843280 0.000166160 -0.000090324 6 6 -0.000817411 0.001487374 -0.000848690 7 1 -0.000157785 0.000268576 -0.000107814 8 1 -0.000062528 0.000030714 -0.000275724 9 6 -0.002977373 -0.000645542 0.000121842 10 1 -0.000292755 -0.000269807 0.000042184 11 6 0.000822269 0.001486586 0.000848163 12 1 0.000062262 0.000030366 0.000275683 13 1 0.000158256 0.000268272 0.000108195 14 6 -0.011107364 -0.000688824 0.000847625 15 1 -0.000848807 0.000167485 0.000081557 16 1 -0.001502407 -0.000329441 0.000169246 ------------------------------------------------------------------- Cartesian Forces: Max 0.011111342 RMS 0.002423976 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15718 NET REACTION COORDINATE UP TO THIS POINT = 4.87194 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.442887 0.022403 0.289387 2 1 0 1.908779 -0.055471 1.256119 3 6 0 1.390918 1.187562 -0.321402 4 1 0 1.813105 2.075887 0.109980 5 1 0 0.923611 1.304678 -1.278668 6 6 0 0.751453 -1.212297 -0.226136 7 1 0 0.787762 -1.245334 -1.308712 8 1 0 1.229233 -2.109019 0.152092 9 6 0 -1.442843 0.025748 -0.289382 10 1 0 -1.908938 -0.051022 -1.256104 11 6 0 -0.754269 -1.210568 0.226099 12 1 0 -1.234120 -2.106169 -0.152166 13 1 0 -0.790658 -1.243565 1.308673 14 6 0 -1.388140 1.190769 0.321436 15 1 0 -0.920588 1.306772 1.278689 16 1 0 -1.808262 2.080085 -0.109922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075960 0.000000 3 C 1.316571 2.074098 0.000000 4 H 2.094289 2.421874 1.073990 0.000000 5 H 2.091094 3.040675 1.071658 1.820524 0.000000 6 C 1.506098 2.207880 2.485420 3.471633 2.733610 7 H 2.142491 3.041515 2.693987 3.754268 2.553805 8 H 2.146499 2.428522 3.334334 4.225650 3.714001 9 C 2.943199 3.691685 3.062848 3.868302 2.866087 10 H 3.691702 4.570148 3.646479 4.499282 3.140345 11 C 2.520262 3.080100 3.263834 4.172012 3.377287 12 H 3.448501 4.008297 4.215226 5.181110 4.190308 13 H 2.762308 2.949796 3.650589 4.385797 4.015793 14 C 3.062812 3.646426 2.852439 3.328080 2.813805 15 H 2.866066 3.140308 2.813816 3.070912 3.152959 16 H 3.868264 4.499229 3.328073 3.628040 3.070888 6 7 8 9 10 6 C 0.000000 7 H 1.083688 0.000000 8 H 1.084177 1.753509 0.000000 9 C 2.520256 2.762297 3.448494 0.000000 10 H 3.080109 2.949803 4.008301 1.075960 0.000000 11 C 1.572170 2.175940 2.178754 1.506098 2.207879 12 H 2.178756 2.483273 2.482073 2.146500 2.428515 13 H 2.175943 3.056489 2.483274 2.142494 3.041511 14 C 3.263804 3.650552 4.215201 1.316574 2.074105 15 H 3.377267 4.015763 4.190296 2.091081 3.040661 16 H 4.171980 4.385755 5.181082 2.094287 2.421877 11 12 13 14 15 11 C 0.000000 12 H 1.084178 0.000000 13 H 1.083689 1.753510 0.000000 14 C 2.485418 3.334340 2.693994 0.000000 15 H 2.733607 3.714003 2.553820 1.071632 0.000000 16 H 3.471629 4.225653 3.754274 1.073990 1.820499 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6366961 3.4709498 2.2622403 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7616546288 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.680121571 A.U. after 9 cycles Convg = 0.8963D-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 0.002861221 -0.000675992 -0.000138694 2 1 0.000262917 -0.000258677 -0.000034302 3 6 0.010369859 -0.000697567 -0.000735785 4 1 0.001393636 -0.000306440 -0.000134258 5 1 0.000828841 0.000149374 -0.000069053 6 6 -0.000696386 0.001451766 -0.000913640 7 1 -0.000175095 0.000269312 -0.000089158 8 1 -0.000083136 0.000050465 -0.000286542 9 6 -0.002861556 -0.000666793 0.000140583 10 1 -0.000262439 -0.000257034 0.000034315 11 6 0.000698835 0.001449679 0.000914230 12 1 0.000083870 0.000050693 0.000286741 13 1 0.000176017 0.000269024 0.000088736 14 6 -0.010384311 -0.000677617 0.000717549 15 1 -0.000817625 0.000152653 0.000085458 16 1 -0.001394648 -0.000302846 0.000133819 ------------------------------------------------------------------- Cartesian Forces: Max 0.010384311 RMS 0.002271837 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15718 NET REACTION COORDINATE UP TO THIS POINT = 5.02912 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.446800 0.021483 0.289213 2 1 0 1.912962 -0.059816 1.255559 3 6 0 1.404890 1.186578 -0.322419 4 1 0 1.835585 2.071252 0.108066 5 1 0 0.937178 1.307141 -1.279116 6 6 0 0.750528 -1.210290 -0.227487 7 1 0 0.784881 -1.240785 -1.310174 8 1 0 1.227949 -2.108553 0.147506 9 6 0 -1.446759 0.024838 -0.289203 10 1 0 -1.913131 -0.055345 -1.255540 11 6 0 -0.753340 -1.208564 0.227450 12 1 0 -1.232828 -2.105706 -0.147584 13 1 0 -0.787765 -1.239024 1.310134 14 6 0 -1.402123 1.189816 0.322446 15 1 0 -0.934023 1.309269 1.279149 16 1 0 -1.830769 2.075505 -0.107998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075984 0.000000 3 C 1.316547 2.074042 0.000000 4 H 2.094163 2.421606 1.073994 0.000000 5 H 2.091002 3.040609 1.071709 1.820790 0.000000 6 C 1.506333 2.207775 2.486399 3.472530 2.734634 7 H 2.142311 3.041421 2.692983 3.752995 2.552662 8 H 2.145933 2.427828 3.333170 4.223925 3.713053 9 C 2.950807 3.698808 3.079390 3.888369 2.882254 10 H 3.698824 4.576530 3.663652 4.520476 3.159302 11 C 2.521398 3.079902 3.270629 4.180188 3.384725 12 H 3.449077 4.006304 4.222234 5.189170 4.199621 13 H 2.761238 2.947446 3.654656 4.391452 4.020274 14 C 3.079362 3.663614 2.880136 3.362386 2.837446 15 H 2.882132 3.159157 2.837356 3.102060 3.169561 16 H 3.888347 4.520443 3.362389 3.672717 3.102166 6 7 8 9 10 6 C 0.000000 7 H 1.083661 0.000000 8 H 1.084171 1.753329 0.000000 9 C 2.521392 2.761231 3.449076 0.000000 10 H 3.079913 2.947459 4.006317 1.075983 0.000000 11 C 1.571174 2.175189 2.177584 1.506333 2.207779 12 H 2.177580 2.484120 2.478408 2.145935 2.427829 13 H 2.175189 3.056016 2.484126 2.142311 3.041418 14 C 3.270602 3.654621 4.222217 1.316542 2.074029 15 H 3.384648 4.020199 4.199553 2.091026 3.040637 16 H 4.180170 4.391427 5.189159 2.094167 2.421602 11 12 13 14 15 11 C 0.000000 12 H 1.084169 0.000000 13 H 1.083660 1.753328 0.000000 14 C 2.486397 3.333174 2.692996 0.000000 15 H 2.734630 3.713072 2.552675 1.071758 0.000000 16 H 3.472533 4.223935 3.753007 1.073995 1.820837 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6453261 3.4369833 2.2502206 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4939604840 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.680901900 A.U. after 9 cycles Convg = 0.9222D-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 0.002746113 -0.000612132 -0.000185592 2 1 0.000233316 -0.000245675 -0.000026021 3 6 0.009756082 -0.000729553 -0.000544710 4 1 0.001264992 -0.000305985 -0.000108984 5 1 0.000768275 0.000144061 -0.000110600 6 6 -0.000738397 0.001448726 -0.000933221 7 1 -0.000152335 0.000266556 -0.000129277 8 1 -0.000039341 0.000017142 -0.000286665 9 6 -0.002748796 -0.000609900 0.000181033 10 1 -0.000235840 -0.000247146 0.000025837 11 6 0.000744505 0.001449022 0.000932530 12 1 0.000038326 0.000016451 0.000286390 13 1 0.000152721 0.000266224 0.000129692 14 6 -0.009735132 -0.000697224 0.000580619 15 1 -0.000789209 0.000143335 0.000078945 16 1 -0.001265281 -0.000303901 0.000110024 ------------------------------------------------------------------- Cartesian Forces: Max 0.009756082 RMS 0.002140201 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15718 NET REACTION COORDINATE UP TO THIS POINT = 5.18630 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.450790 0.020591 0.288978 2 1 0 1.916923 -0.064206 1.255069 3 6 0 1.418897 1.185502 -0.323305 4 1 0 1.857299 2.066542 0.106616 5 1 0 0.950725 1.309628 -1.279580 6 6 0 0.749429 -1.208238 -0.228979 7 1 0 0.782153 -1.235935 -1.311926 8 1 0 1.227185 -2.108095 0.142352 9 6 0 -1.450747 0.023954 -0.288978 10 1 0 -1.917099 -0.059751 -1.255062 11 6 0 -0.752234 -1.206511 0.228941 12 1 0 -1.232076 -2.105249 -0.142421 13 1 0 -0.785023 -1.234173 1.311888 14 6 0 -1.416119 1.188777 0.323347 15 1 0 -0.947816 1.311785 1.279593 16 1 0 -1.852464 2.070839 -0.106567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076013 0.000000 3 C 1.316406 2.073900 0.000000 4 H 2.093901 2.421278 1.073900 0.000000 5 H 2.090946 3.040626 1.071940 1.821081 0.000000 6 C 1.506720 2.207771 2.487383 3.473354 2.735678 7 H 2.142154 3.041401 2.691871 3.751607 2.551344 8 H 2.145414 2.427212 3.331871 4.222075 3.712028 9 C 2.958540 3.705814 3.096002 3.907919 2.898503 10 H 3.705831 4.582630 3.680719 4.541075 3.178083 11 C 2.522438 3.079318 3.277272 4.187780 3.392147 12 H 3.450082 4.004377 4.229588 5.197124 4.209410 13 H 2.760369 2.944922 3.658681 4.396506 4.024854 14 C 3.095966 3.680658 2.907831 3.395984 2.861107 15 H 2.898588 3.178157 2.861216 3.132763 3.186508 16 H 3.907871 4.541008 3.395968 3.715886 3.132614 6 7 8 9 10 6 C 0.000000 7 H 1.083796 0.000000 8 H 1.084380 1.753181 0.000000 9 C 2.522433 2.760360 3.450072 0.000000 10 H 3.079324 2.944928 4.004373 1.076015 0.000000 11 C 1.569931 2.174737 2.176798 1.506720 2.207766 12 H 2.176805 2.486075 2.475696 2.145413 2.427197 13 H 2.174738 3.056214 2.486068 2.142158 3.041396 14 C 3.277246 3.658653 4.229560 1.316417 2.073927 15 H 3.392189 4.024878 4.209457 2.090900 3.040574 16 H 4.187741 4.396459 5.197085 2.093894 2.421287 11 12 13 14 15 11 C 0.000000 12 H 1.084383 0.000000 13 H 1.083797 1.753181 0.000000 14 C 2.487380 3.331879 2.691873 0.000000 15 H 2.735679 3.712014 2.551362 1.071842 0.000000 16 H 3.473341 4.222070 3.751606 1.073898 1.820986 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6543552 3.4034317 2.2383201 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2295830249 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.681633891 A.U. after 9 cycles Convg = 0.9581D-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 0.002579922 -0.000719146 -0.000158042 2 1 0.000204288 -0.000235100 -0.000020388 3 6 0.009025071 -0.000651422 -0.000562007 4 1 0.001206558 -0.000252039 -0.000072228 5 1 0.000788693 0.000119890 -0.000043461 6 6 -0.000500651 0.001369649 -0.001021080 7 1 -0.000202126 0.000268202 -0.000063219 8 1 -0.000117352 0.000084618 -0.000304909 9 6 -0.002578338 -0.000703508 0.000166910 10 1 -0.000200701 -0.000230446 0.000020804 11 6 0.000500049 0.001365558 0.001021676 12 1 0.000119565 0.000085540 0.000305583 13 1 0.000203079 0.000267941 0.000063051 14 6 -0.009072474 -0.000649357 0.000492036 15 1 -0.000747052 0.000126864 0.000105219 16 1 -0.001208530 -0.000247244 0.000070056 ------------------------------------------------------------------- Cartesian Forces: Max 0.009072474 RMS 0.001993692 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15718 NET REACTION COORDINATE UP TO THIS POINT = 5.34348 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.454775 0.019495 0.288745 2 1 0 1.920564 -0.068748 1.254708 3 6 0 1.432714 1.184467 -0.324140 4 1 0 1.879419 2.061759 0.105210 5 1 0 0.965257 1.311968 -1.280212 6 6 0 0.748706 -1.206008 -0.230658 7 1 0 0.778492 -1.230857 -1.313590 8 1 0 1.225346 -2.107630 0.137154 9 6 0 -1.454741 0.022870 -0.288723 10 1 0 -1.920756 -0.064231 -1.254677 11 6 0 -0.751507 -1.204288 0.230620 12 1 0 -1.230212 -2.104789 -0.137239 13 1 0 -0.781357 -1.229117 1.313551 14 6 0 -1.429967 1.187766 0.324153 15 1 0 -0.961836 1.314168 1.280263 16 1 0 -1.874665 2.066120 -0.105122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076026 0.000000 3 C 1.316539 2.073959 0.000000 4 H 2.094003 2.421177 1.074025 0.000000 5 H 2.090871 3.040528 1.071843 1.821339 0.000000 6 C 1.506708 2.207470 2.488167 3.474136 2.736542 7 H 2.142012 3.041543 2.690875 3.750514 2.549893 8 H 2.144826 2.426788 3.330720 4.220502 3.710826 9 C 2.966271 3.712581 3.112548 3.927960 2.915684 10 H 3.712596 4.588330 3.697419 4.561848 3.197444 11 C 2.523629 3.078665 3.284012 4.195780 3.400212 12 H 3.450101 4.001296 4.236191 5.204681 4.219088 13 H 2.758541 2.941139 3.661903 4.401100 4.029315 14 C 3.112531 3.697408 2.935173 3.429845 2.885570 15 H 2.915355 3.197083 2.885274 3.164234 3.204641 16 H 3.927973 4.561860 3.429874 3.759974 3.164607 6 7 8 9 10 6 C 0.000000 7 H 1.083627 0.000000 8 H 1.084156 1.753017 0.000000 9 C 2.523626 2.758534 3.450111 0.000000 10 H 3.078683 2.941160 4.001328 1.076022 0.000000 11 C 1.569528 2.173980 2.175479 1.506709 2.207482 12 H 2.175465 2.486453 2.470842 2.144830 2.426807 13 H 2.173984 3.055324 2.486474 2.142008 3.041542 14 C 3.283989 3.661862 4.236188 1.316515 2.073903 15 H 3.400017 4.029140 4.218905 2.090962 3.040630 16 H 4.195790 4.401102 5.204705 2.094019 2.421157 11 12 13 14 15 11 C 0.000000 12 H 1.084149 0.000000 13 H 1.083627 1.753016 0.000000 14 C 2.488168 3.330721 2.690897 0.000000 15 H 2.736532 3.710876 2.549897 1.072040 0.000000 16 H 3.474158 4.220525 3.750539 1.074030 1.821533 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6637821 3.3702542 2.2265403 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.9693903532 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.682320168 A.U. after 9 cycles Convg = 0.8907D-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 0.002482491 -0.000454712 -0.000278851 2 1 0.000181264 -0.000221103 -0.000008097 3 6 0.008642145 -0.000789082 -0.000216136 4 1 0.001021156 -0.000317399 -0.000072320 5 1 0.000664885 0.000135571 -0.000169321 6 6 -0.000870437 0.001417980 -0.000958852 7 1 -0.000112729 0.000260724 -0.000189993 8 1 0.000049161 -0.000047101 -0.000284266 9 6 -0.002489154 -0.000468659 0.000259316 10 1 -0.000190104 -0.000229434 0.000007056 11 6 0.000881882 0.001423103 0.000958557 12 1 -0.000053142 -0.000049208 0.000282957 13 1 0.000113150 0.000260178 0.000189565 14 6 -0.008553412 -0.000727738 0.000358801 15 1 -0.000748466 0.000126605 0.000044390 16 1 -0.001018690 -0.000319727 0.000077195 ------------------------------------------------------------------- Cartesian Forces: Max 0.008642145 RMS 0.001900939 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15716 NET REACTION COORDINATE UP TO THIS POINT = 5.50064 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.458846 0.018687 0.288379 2 1 0 1.924071 -0.073239 1.254340 3 6 0 1.446762 1.183198 -0.324749 4 1 0 1.899466 2.056884 0.104785 5 1 0 0.978948 1.314558 -1.280657 6 6 0 0.747143 -1.203894 -0.232428 7 1 0 0.775893 -1.225365 -1.315877 8 1 0 1.225700 -2.107177 0.130774 9 6 0 -1.458799 0.022067 -0.288405 10 1 0 -1.924256 -0.068824 -1.254363 11 6 0 -0.749934 -1.202165 0.232390 12 1 0 -1.230610 -2.104333 -0.130824 13 1 0 -0.778722 -1.223599 1.315838 14 6 0 -1.443964 1.186549 0.324823 15 1 0 -0.976544 1.316771 1.280638 16 1 0 -1.894579 2.061268 -0.104773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076088 0.000000 3 C 1.316115 2.073640 0.000000 4 H 2.093346 2.420641 1.073670 0.000000 5 H 2.090803 3.040633 1.072318 1.821497 0.000000 6 C 1.507470 2.207719 2.489217 3.474800 2.737721 7 H 2.141898 3.041665 2.689531 3.748847 2.548270 8 H 2.144411 2.426321 3.329105 4.218298 3.709622 9 C 2.974112 3.719268 3.129190 3.946267 2.932185 10 H 3.719286 4.593826 3.714229 4.581132 3.216058 11 C 2.524347 3.077201 3.290264 4.202024 3.407673 12 H 3.451973 3.999505 4.244265 5.212352 4.230021 13 H 2.757835 2.938061 3.665648 4.404646 4.034034 14 C 3.129143 3.714126 2.962812 3.461853 2.909374 15 H 2.932699 3.216580 2.909901 3.194031 3.222451 16 H 3.946159 4.580983 3.461786 3.799831 3.193344 6 7 8 9 10 6 C 0.000000 7 H 1.084043 0.000000 8 H 1.084828 1.752917 0.000000 9 C 2.524340 2.757831 3.451945 0.000000 10 H 3.077191 2.938056 3.999463 1.076098 0.000000 11 C 1.567577 2.173894 2.175432 1.507468 2.207697 12 H 2.175458 2.490579 2.470202 2.144406 2.426269 13 H 2.173885 3.056592 2.490541 2.141911 3.041658 14 C 3.290242 3.665650 4.244219 1.316163 2.073757 15 H 3.407963 4.034275 4.230306 2.090627 3.040438 16 H 4.201937 4.404560 5.212251 2.093315 2.420688 11 12 13 14 15 11 C 0.000000 12 H 1.084841 0.000000 13 H 1.084043 1.752919 0.000000 14 C 2.489211 3.329119 2.689511 0.000000 15 H 2.737738 3.709545 2.548303 1.071924 0.000000 16 H 3.474750 4.218266 3.748816 1.073658 1.821107 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6735975 3.3377985 2.2149791 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7165484988 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.682962709 A.U. after 9 cycles Convg = 0.9361D-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 0.002208570 -0.000981593 -0.000073722 2 1 0.000138402 -0.000210048 -0.000018033 3 6 0.007701080 -0.000473276 -0.000611331 4 1 0.001133704 -0.000121960 0.000004477 5 1 0.000793926 0.000073721 0.000041533 6 6 0.000032071 0.001198753 -0.001187798 7 1 -0.000295461 0.000267270 0.000055156 8 1 -0.000293387 0.000234686 -0.000340619 9 6 -0.002199158 -0.000934158 0.000114267 10 1 -0.000121978 -0.000191529 0.000020361 11 6 -0.000043780 0.001185023 0.001187245 12 1 0.000301434 0.000238351 0.000343350 13 1 0.000296057 0.000267416 -0.000053329 14 6 -0.007881805 -0.000541105 0.000327562 15 1 -0.000627808 0.000097034 0.000205924 16 1 -0.001141869 -0.000108586 -0.000015042 ------------------------------------------------------------------- Cartesian Forces: Max 0.007881805 RMS 0.001733988 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15707 NET REACTION COORDINATE UP TO THIS POINT = 5.65771 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.462672 0.017102 0.288171 2 1 0 1.926842 -0.078040 1.254269 3 6 0 1.460083 1.182311 -0.325534 4 1 0 1.923226 2.051920 0.103167 5 1 0 0.995221 1.316531 -1.281826 6 6 0 0.747460 -1.201279 -0.234530 7 1 0 0.770406 -1.219821 -1.317409 8 1 0 1.221309 -2.106716 0.125594 9 6 0 -1.462661 0.020504 -0.288094 10 1 0 -1.927076 -0.073383 -1.254173 11 6 0 -0.750254 -1.199577 0.234492 12 1 0 -1.226130 -2.103886 -0.125716 13 1 0 -0.773276 -1.218134 1.317372 14 6 0 -1.457398 1.185653 0.325477 15 1 0 -0.990705 1.318834 1.281947 16 1 0 -1.918666 2.056404 -0.103008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076035 0.000000 3 C 1.316948 2.074157 0.000000 4 H 2.094474 2.421111 1.074479 0.000000 5 H 2.090913 3.040482 1.071731 1.822141 0.000000 6 C 1.506386 2.206611 2.489501 3.475596 2.738172 7 H 2.141752 3.042127 2.688812 3.748509 2.546545 8 H 2.143664 2.426358 3.328398 4.217517 3.708177 9 C 2.981554 3.725228 3.145414 3.967867 2.950995 10 H 3.725239 4.598368 3.729878 4.602621 3.236116 11 C 2.525912 3.076464 3.297364 4.211529 3.417119 12 H 3.449572 3.993700 4.249089 5.219344 4.239132 13 H 2.754003 2.931626 3.667312 4.408931 4.038310 14 C 3.145427 3.729967 2.989235 3.496922 2.935284 15 H 2.949772 3.234826 2.934109 3.227682 3.242968 16 H 3.968024 4.602823 3.497070 3.847423 3.229204 6 7 8 9 10 6 C 0.000000 7 H 1.083281 0.000000 8 H 1.083531 1.752757 0.000000 9 C 2.525917 2.753993 3.449623 0.000000 10 H 3.076518 2.931676 3.993812 1.076014 0.000000 11 C 1.569436 2.172835 2.172975 1.506392 2.206660 12 H 2.172923 2.487540 2.460309 2.143675 2.426455 13 H 2.172860 3.053691 2.487626 2.141728 3.042130 14 C 3.297340 3.667218 4.249131 1.316841 2.073901 15 H 3.416414 4.037689 4.238461 2.091276 3.040883 16 H 4.211653 4.409027 5.219509 2.094537 2.421001 11 12 13 14 15 11 C 0.000000 12 H 1.083504 0.000000 13 H 1.083284 1.752751 0.000000 14 C 2.489508 3.328381 2.688879 0.000000 15 H 2.738133 3.708362 2.546515 1.072555 0.000000 16 H 3.475702 4.217598 3.748599 1.074511 1.822971 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6836540 3.3054382 2.2034785 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.4605929994 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.683557370 A.U. after 10 cycles Convg = 0.3225D-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 0.002346079 0.000278016 -0.000577864 2 1 0.000156129 -0.000196075 0.000021552 3 6 0.008097120 -0.001110059 0.000484510 4 1 0.000545666 -0.000549511 -0.000125693 5 1 0.000449375 0.000175673 -0.000351153 6 6 -0.001954638 0.001532822 -0.000794494 7 1 0.000089991 0.000240354 -0.000439247 8 1 0.000479166 -0.000385904 -0.000218546 9 6 -0.002368150 0.000189880 0.000488118 10 1 -0.000192125 -0.000235130 -0.000027349 11 6 0.001987854 0.001558856 0.000797157 12 1 -0.000495286 -0.000393800 0.000212726 13 1 -0.000088734 0.000238749 0.000434556 14 6 -0.007728701 -0.000900764 0.000114697 15 1 -0.000795916 0.000130490 -0.000168773 16 1 -0.000527830 -0.000573597 0.000149804 ------------------------------------------------------------------- Cartesian Forces: Max 0.008097120 RMS 0.001808690 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.462795 0.017543 0.288026 2 1 0 1.927007 -0.077902 1.254178 3 6 0 1.460396 1.182029 -0.325369 4 1 0 1.921026 2.051690 0.103825 5 1 0 0.994282 1.316808 -1.281694 6 6 0 0.746464 -1.201464 -0.234405 7 1 0 0.771844 -1.219701 -1.317983 8 1 0 1.223978 -2.106862 0.124763 9 6 0 -1.462766 0.020927 -0.288021 10 1 0 -1.927278 -0.073448 -1.254148 11 6 0 -0.749250 -1.199745 0.234368 12 1 0 -1.228869 -2.104023 -0.124844 13 1 0 -0.774678 -1.217978 1.317944 14 6 0 -1.457606 1.185414 0.325418 15 1 0 -0.991416 1.319036 1.281503 16 1 0 -1.916262 2.056131 -0.103731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076129 0.000000 3 C 1.316164 2.073673 0.000000 4 H 2.093242 2.420436 1.073638 0.000000 5 H 2.090841 3.040697 1.072374 1.821695 0.000000 6 C 1.507329 2.207250 2.489782 3.475199 2.738599 7 H 2.141833 3.042058 2.688437 3.747554 2.546502 8 H 2.144011 2.426212 3.327960 4.216618 3.708423 9 C 2.981736 3.725414 3.145542 3.965803 2.950217 10 H 3.725475 4.598611 3.730306 4.601059 3.235596 11 C 2.525433 3.075857 3.296770 4.209424 3.416341 12 H 3.452036 3.995800 4.250940 5.219586 4.240611 13 H 2.755636 2.933077 3.668252 4.408133 4.038871 14 C 3.145482 3.730169 2.989694 3.494952 2.934592 15 H 2.950260 3.235641 2.934654 3.225837 3.242373 16 H 3.965771 4.600948 3.494996 3.842900 3.225750 6 7 8 9 10 6 C 0.000000 7 H 1.084029 0.000000 8 H 1.084789 1.752997 0.000000 9 C 2.525433 2.755624 3.452025 0.000000 10 H 3.075905 2.933127 3.995821 1.076140 0.000000 11 C 1.567454 2.173458 2.174512 1.507328 2.207255 12 H 2.174524 2.491678 2.465516 2.144003 2.426177 13 H 2.173461 3.056116 2.491670 2.141839 3.042053 14 C 3.296742 3.668214 4.250910 1.316193 2.073729 15 H 3.416303 4.038763 4.240613 2.090613 3.040456 16 H 4.209407 4.408106 5.219562 2.093245 2.420472 11 12 13 14 15 11 C 0.000000 12 H 1.084798 0.000000 13 H 1.084027 1.752998 0.000000 14 C 2.489787 3.327980 2.688455 0.000000 15 H 2.738502 3.708306 2.546516 1.072047 0.000000 16 H 3.475192 4.216614 3.747554 1.073631 1.821406 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6839919 3.3057038 2.2036088 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.4681281567 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.683565785 A.U. after 9 cycles Convg = 0.3912D-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 0.002110334 -0.000816118 -0.000095896 2 1 0.000115740 -0.000185184 -0.000023389 3 6 0.007365971 -0.000581155 -0.000518118 4 1 0.000984835 -0.000081702 0.000057073 5 1 0.000702554 0.000071261 0.000030133 6 6 -0.000368794 0.001100132 -0.001189443 7 1 -0.000214776 0.000259279 0.000037926 8 1 -0.000184627 0.000221127 -0.000351303 9 6 -0.002115689 -0.000780137 0.000105375 10 1 -0.000108056 -0.000179694 0.000030248 11 6 0.000365707 0.001092376 0.001185552 12 1 0.000189675 0.000224250 0.000353831 13 1 0.000216053 0.000259231 -0.000036172 14 6 -0.007487374 -0.000630414 0.000296470 15 1 -0.000584119 0.000101679 0.000183878 16 1 -0.000987433 -0.000074931 -0.000066165 ------------------------------------------------------------------- Cartesian Forces: Max 0.007487374 RMS 0.001650245 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000057948 Magnitude of corrector gradient = 0.0119572543 Magnitude of analytic gradient = 0.0114332307 Magnitude of difference = 0.0018789577 Angle between gradients (degrees)= 8.8509 Pt 37 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15657 NET REACTION COORDINATE UP TO THIS POINT = 5.81428 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466603 0.016103 0.287777 2 1 0 1.929448 -0.082557 1.254215 3 6 0 1.474017 1.181049 -0.326125 4 1 0 1.943128 2.046824 0.102717 5 1 0 1.009919 1.318799 -1.282951 6 6 0 0.746389 -1.198917 -0.236582 7 1 0 0.767132 -1.214212 -1.319904 8 1 0 1.220681 -2.106451 0.119304 9 6 0 -1.466634 0.019497 -0.287678 10 1 0 -1.929917 -0.077968 -1.254020 11 6 0 -0.749165 -1.197219 0.236536 12 1 0 -1.225498 -2.103624 -0.119462 13 1 0 -0.769996 -1.212569 1.319855 14 6 0 -1.471302 1.184443 0.326084 15 1 0 -1.005227 1.321239 1.282566 16 1 0 -1.938675 2.051308 -0.102491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076087 0.000000 3 C 1.316826 2.074028 0.000000 4 H 2.094076 2.420826 1.074029 0.000000 5 H 2.091115 3.040813 1.072323 1.822354 0.000000 6 C 1.506630 2.206438 2.490321 3.475938 2.739203 7 H 2.141861 3.042649 2.687853 3.747155 2.544888 8 H 2.143383 2.426216 3.327197 4.215673 3.707166 9 C 2.989154 3.731116 3.161979 3.986094 2.968513 10 H 3.731264 4.602821 3.746048 4.621250 3.254909 11 C 2.526737 3.074591 3.303829 4.217839 3.425429 12 H 3.450578 3.990662 4.256662 5.226449 4.250150 13 H 2.752670 2.927155 3.670730 4.412042 4.043578 14 C 3.161926 3.745907 3.016670 3.528729 2.960322 15 H 2.966973 3.253270 2.958749 3.257501 3.262315 16 H 3.986262 4.621300 3.528999 3.887226 3.259488 6 7 8 9 10 6 C 0.000000 7 H 1.083629 0.000000 8 H 1.084078 1.753031 0.000000 9 C 2.526780 2.752679 3.450645 0.000000 10 H 3.074788 2.927364 3.990868 1.076080 0.000000 11 C 1.568606 2.173005 2.172726 1.506639 2.206503 12 H 2.172682 2.490520 2.457806 2.143382 2.426255 13 H 2.173041 3.054684 2.490611 2.141835 3.042626 14 C 3.303809 3.670614 4.256703 1.316748 2.073822 15 H 3.424494 4.042600 4.249342 2.091195 3.040905 16 H 4.217998 4.412154 5.226632 2.094128 2.420725 11 12 13 14 15 11 C 0.000000 12 H 1.084065 0.000000 13 H 1.083628 1.753024 0.000000 14 C 2.490345 3.327209 2.687951 0.000000 15 H 2.739047 3.707275 2.544977 1.072752 0.000000 16 H 3.476032 4.215729 3.747236 1.074043 1.822831 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6939345 3.2737206 2.1921246 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2092846165 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.684126019 A.U. after 9 cycles Convg = 0.7859D-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 0.002214931 0.000188202 -0.000522035 2 1 0.000123418 -0.000182705 0.000015715 3 6 0.007225454 -0.001191185 0.000072015 4 1 0.000642838 -0.000296741 0.000008557 5 1 0.000603481 0.000114424 -0.000048369 6 6 -0.001681904 0.001217858 -0.000878178 7 1 0.000015757 0.000252764 -0.000212585 8 1 0.000298728 -0.000114956 -0.000313052 9 6 -0.002247416 0.000129204 0.000441314 10 1 -0.000157110 -0.000220332 -0.000008966 11 6 0.001709430 0.001234880 0.000872101 12 1 -0.000308661 -0.000116853 0.000311467 13 1 -0.000012077 0.000250750 0.000210574 14 6 -0.006966159 -0.001053039 0.000248458 15 1 -0.000828633 0.000097942 -0.000200826 16 1 -0.000632078 -0.000310212 0.000003811 ------------------------------------------------------------------- Cartesian Forces: Max 0.007225454 RMS 0.001626313 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466739 0.016465 0.287636 2 1 0 1.929565 -0.082471 1.254126 3 6 0 1.474148 1.180775 -0.325933 4 1 0 1.941376 2.046756 0.103561 5 1 0 1.009719 1.318980 -1.282568 6 6 0 0.745406 -1.199065 -0.236509 7 1 0 0.767940 -1.213945 -1.320195 8 1 0 1.222725 -2.106341 0.118353 9 6 0 -1.466753 0.019849 -0.287609 10 1 0 -1.930059 -0.078071 -1.253985 11 6 0 -0.748179 -1.197348 0.236469 12 1 0 -1.227598 -2.103505 -0.118452 13 1 0 -0.770764 -1.212252 1.320151 14 6 0 -1.471354 1.184199 0.325968 15 1 0 -1.006312 1.321398 1.282151 16 1 0 -1.936735 2.051213 -0.103419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076150 0.000000 3 C 1.316108 2.073591 0.000000 4 H 2.093143 2.420237 1.073635 0.000000 5 H 2.090682 3.040558 1.072355 1.821812 0.000000 6 C 1.507502 2.207036 2.490522 3.475824 2.739462 7 H 2.141810 3.042488 2.687372 3.746493 2.544716 8 H 2.143480 2.426037 3.326520 4.214843 3.706855 9 C 2.989363 3.731272 3.161980 3.984559 2.968265 10 H 3.731457 4.602971 3.746278 4.620155 3.254975 11 C 2.526227 3.073905 3.303105 4.216111 3.424849 12 H 3.452337 3.992021 4.257813 5.226505 4.251371 13 H 2.753588 2.927890 3.670939 4.411001 4.043686 14 C 3.161876 3.745955 3.016781 3.527066 2.959945 15 H 2.967809 3.254382 2.959457 3.256391 3.262234 16 H 3.984565 4.619936 3.527222 3.883633 3.257015 6 7 8 9 10 6 C 0.000000 7 H 1.084022 0.000000 8 H 1.084855 1.752889 0.000000 9 C 2.526264 2.753603 3.452359 0.000000 10 H 3.074086 2.928104 3.992148 1.076162 0.000000 11 C 1.566687 2.173038 2.173634 1.507506 2.207051 12 H 2.173636 2.493526 2.461741 2.143464 2.425957 13 H 2.173047 3.055984 2.493535 2.141813 3.042451 14 C 3.303082 3.670883 4.257795 1.316134 2.073641 15 H 3.424555 4.043283 4.251168 2.090498 3.040363 16 H 4.216148 4.411016 5.226531 2.093143 2.420268 11 12 13 14 15 11 C 0.000000 12 H 1.084864 0.000000 13 H 1.084019 1.752885 0.000000 14 C 2.490534 3.326548 2.687415 0.000000 15 H 2.739373 3.706833 2.544859 1.072088 0.000000 16 H 3.475822 4.214828 3.746497 1.073623 1.821571 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6945289 3.2742394 2.1923907 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2264077412 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.684130664 A.U. after 8 cycles Convg = 0.9061D-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 0.001943351 -0.000817434 -0.000094727 2 1 0.000090047 -0.000174978 -0.000012384 3 6 0.006950811 -0.000543925 -0.000396884 4 1 0.000907102 -0.000080617 0.000071114 5 1 0.000616540 0.000077585 -0.000049177 6 6 -0.000313794 0.001042694 -0.001166257 7 1 -0.000209751 0.000261679 0.000018045 8 1 -0.000173358 0.000224279 -0.000362008 9 6 -0.001956660 -0.000788152 0.000107943 10 1 -0.000089263 -0.000172002 0.000023472 11 6 0.000315479 0.001034227 0.001157582 12 1 0.000177814 0.000228007 0.000365147 13 1 0.000212120 0.000261878 -0.000016348 14 6 -0.007016488 -0.000579113 0.000201434 15 1 -0.000541852 0.000097704 0.000233124 16 1 -0.000912098 -0.000071834 -0.000080075 ------------------------------------------------------------------- Cartesian Forces: Max 0.007016488 RMS 0.001551211 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000040060 Magnitude of corrector gradient = 0.0110305406 Magnitude of analytic gradient = 0.0107471029 Magnitude of difference = 0.0017001556 Angle between gradients (degrees)= 8.8303 Pt 38 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15688 NET REACTION COORDINATE UP TO THIS POINT = 5.97116 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.470507 0.015052 0.287345 2 1 0 1.931708 -0.087062 1.254252 3 6 0 1.487918 1.179725 -0.326630 4 1 0 1.962678 2.041999 0.102979 5 1 0 1.024617 1.321033 -1.283757 6 6 0 0.745312 -1.196544 -0.238892 7 1 0 0.763534 -1.207979 -1.322371 8 1 0 1.220314 -2.105838 0.112005 9 6 0 -1.470575 0.018442 -0.287256 10 1 0 -1.932426 -0.082647 -1.253951 11 6 0 -0.748071 -1.194840 0.238841 12 1 0 -1.225144 -2.103008 -0.112146 13 1 0 -0.766354 -1.206339 1.322317 14 6 0 -1.485140 1.183172 0.326605 15 1 0 -1.020325 1.323614 1.283230 16 1 0 -1.958247 2.046482 -0.102770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076124 0.000000 3 C 1.316713 2.073858 0.000000 4 H 2.093976 2.420596 1.074000 0.000000 5 H 2.091116 3.040894 1.072711 1.822852 0.000000 6 C 1.506917 2.206347 2.491148 3.476639 2.740064 7 H 2.141682 3.043037 2.686516 3.745922 2.542747 8 H 2.142782 2.426163 3.325498 4.213756 3.705388 9 C 2.996689 3.736698 3.178492 4.004285 2.985924 10 H 3.736990 4.606804 3.761950 4.639744 3.273425 11 C 2.527505 3.072369 3.310282 4.224186 3.433708 12 H 3.451421 3.987079 4.264159 5.233505 4.261239 13 H 2.750728 2.921807 3.673427 4.414306 4.048062 14 C 3.178348 3.761499 3.043978 3.560203 2.985156 15 H 2.984688 3.271903 2.983897 3.287458 3.281954 16 H 4.004403 4.639533 3.560538 3.926322 3.289146 6 7 8 9 10 6 C 0.000000 7 H 1.083692 0.000000 8 H 1.084237 1.752778 0.000000 9 C 2.527585 2.750785 3.451501 0.000000 10 H 3.072686 2.922201 3.987344 1.076115 0.000000 11 C 1.567937 2.173133 2.172682 1.506932 2.206377 12 H 2.172657 2.494105 2.455711 2.142767 2.426072 13 H 2.173155 3.055312 2.494153 2.141668 3.042953 14 C 3.310250 3.673318 4.264167 1.316676 2.073770 15 H 3.433006 4.047256 4.260678 2.091083 3.040853 16 H 4.224331 4.414412 5.233654 2.093992 2.420552 11 12 13 14 15 11 C 0.000000 12 H 1.084232 0.000000 13 H 1.083691 1.752765 0.000000 14 C 2.491167 3.325519 2.686607 0.000000 15 H 2.739979 3.705505 2.542969 1.072804 0.000000 16 H 3.476692 4.213762 3.745974 1.074010 1.822974 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7045684 3.2425291 2.1809322 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9645995364 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.684658525 A.U. after 9 cycles Convg = 0.7210D-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 0.002078895 0.000107644 -0.000474170 2 1 0.000100107 -0.000186624 0.000016399 3 6 0.006519887 -0.001054181 -0.000059300 4 1 0.000622976 -0.000294979 -0.000007151 5 1 0.000726082 0.000088820 0.000109954 6 6 -0.001526803 0.001162374 -0.000860604 7 1 -0.000068435 0.000251746 -0.000187372 8 1 0.000193220 -0.000083455 -0.000294951 9 6 -0.002097893 0.000073227 0.000444175 10 1 -0.000119639 -0.000202213 -0.000014292 11 6 0.001541669 0.001167078 0.000854021 12 1 -0.000197451 -0.000084550 0.000295081 13 1 0.000072606 0.000250354 0.000187251 14 6 -0.006419806 -0.000978902 0.000130334 15 1 -0.000808839 0.000084923 -0.000149448 16 1 -0.000616575 -0.000301264 0.000010073 ------------------------------------------------------------------- Cartesian Forces: Max 0.006519887 RMS 0.001490346 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.470648 0.015343 0.287217 2 1 0 1.931762 -0.087085 1.254192 3 6 0 1.487882 1.179487 -0.326450 4 1 0 1.961398 2.041823 0.103605 5 1 0 1.025329 1.321160 -1.283405 6 6 0 0.744378 -1.196621 -0.238778 7 1 0 0.763770 -1.207757 -1.322539 8 1 0 1.221541 -2.105768 0.111364 9 6 0 -1.470706 0.018726 -0.287163 10 1 0 -1.932484 -0.082739 -1.253925 11 6 0 -0.747137 -1.194910 0.238732 12 1 0 -1.226395 -2.102936 -0.111468 13 1 0 -0.766564 -1.206086 1.322489 14 6 0 -1.485076 1.182948 0.326454 15 1 0 -1.021545 1.323720 1.282946 16 1 0 -1.956869 2.046301 -0.103440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076177 0.000000 3 C 1.316098 2.073562 0.000000 4 H 2.093124 2.420119 1.073679 0.000000 5 H 2.090531 3.040423 1.072283 1.821915 0.000000 6 C 1.507646 2.206787 2.491259 3.476475 2.740329 7 H 2.141720 3.042968 2.686162 3.745393 2.542708 8 H 2.142916 2.426014 3.324983 4.213069 3.705093 9 C 2.996913 3.736812 3.178388 4.003118 2.986474 10 H 3.737117 4.606850 3.761958 4.638854 3.274212 11 C 2.526981 3.071634 3.309456 4.222660 3.433532 12 H 3.452550 3.987812 4.264718 5.233288 4.262410 13 H 2.751145 2.921950 3.673211 4.413203 4.048276 14 C 3.178230 3.761445 3.043809 3.558863 2.985445 15 H 2.985691 3.273106 2.984657 3.287014 3.282660 16 H 4.003158 4.638529 3.559130 3.923735 3.288108 6 7 8 9 10 6 C 0.000000 7 H 1.083991 0.000000 8 H 1.084819 1.752729 0.000000 9 C 2.527055 2.751208 3.452607 0.000000 10 H 3.071945 2.922355 3.988049 1.076180 0.000000 11 C 1.566089 2.172687 2.172919 1.507657 2.206806 12 H 2.172916 2.495755 2.458059 2.142897 2.425895 13 H 2.172692 3.055830 2.495759 2.141719 3.042891 14 C 3.309426 3.673140 4.264703 1.316110 2.073580 15 H 3.433111 4.047750 4.262092 2.090454 3.040338 16 H 4.222748 4.413272 5.233365 2.093124 2.420128 11 12 13 14 15 11 C 0.000000 12 H 1.084823 0.000000 13 H 1.083989 1.752718 0.000000 14 C 2.491276 3.325016 2.686230 0.000000 15 H 2.740288 3.705176 2.542931 1.072173 0.000000 16 H 3.476490 4.213055 3.745414 1.073674 1.821818 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7053117 3.2432184 2.1812960 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9877108898 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.684661348 A.U. after 8 cycles Convg = 0.4892D-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 0.001787873 -0.000771458 -0.000111523 2 1 0.000069552 -0.000162212 -0.000007852 3 6 0.006574729 -0.000526659 -0.000198042 4 1 0.000822635 -0.000110504 0.000068102 5 1 0.000528671 0.000085166 -0.000168413 6 6 -0.000341241 0.001052267 -0.001154563 7 1 -0.000201687 0.000253076 -0.000018662 8 1 -0.000140148 0.000171639 -0.000343888 9 6 -0.001802454 -0.000760183 0.000123367 10 1 -0.000073051 -0.000162111 0.000013209 11 6 0.000346159 0.001046649 0.001146612 12 1 0.000142226 0.000173149 0.000345856 13 1 0.000204289 0.000252894 0.000019809 14 6 -0.006577590 -0.000527010 0.000108256 15 1 -0.000516140 0.000090605 0.000250349 16 1 -0.000823823 -0.000105308 -0.000072616 ------------------------------------------------------------------- Cartesian Forces: Max 0.006577590 RMS 0.001461185 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000029326 Magnitude of corrector gradient = 0.0102262858 Magnitude of analytic gradient = 0.0101233849 Magnitude of difference = 0.0015078554 Angle between gradients (degrees)= 8.4790 Pt 39 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15695 NET REACTION COORDINATE UP TO THIS POINT = 6.12811 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.474355 0.013969 0.286858 2 1 0 1.933655 -0.091629 1.254338 3 6 0 1.501731 1.178375 -0.327055 4 1 0 1.982025 2.037031 0.103444 5 1 0 1.039626 1.323295 -1.284550 6 6 0 0.744191 -1.194115 -0.241346 7 1 0 0.759419 -1.201486 -1.324976 8 1 0 1.219754 -2.105269 0.104356 9 6 0 -1.474446 0.017353 -0.286790 10 1 0 -1.934492 -0.087347 -1.254004 11 6 0 -0.746938 -1.192405 0.241291 12 1 0 -1.224596 -2.102446 -0.104458 13 1 0 -0.762181 -1.199827 1.324921 14 6 0 -1.498900 1.181875 0.327046 15 1 0 -1.035974 1.325929 1.284108 16 1 0 -1.977514 2.041535 -0.103300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076162 0.000000 3 C 1.316617 2.073710 0.000000 4 H 2.093835 2.420349 1.073918 0.000000 5 H 2.091088 3.040929 1.073006 1.823202 0.000000 6 C 1.507185 2.206212 2.491972 3.477271 2.740968 7 H 2.141606 3.043596 2.685259 3.744748 2.540604 8 H 2.142265 2.426285 3.323845 4.211853 3.703587 9 C 3.004082 3.741938 3.194875 4.022259 3.003592 10 H 3.742294 4.610245 3.777423 4.657763 3.291842 11 C 2.528154 3.069781 3.316645 4.230307 3.442201 12 H 3.452054 3.982996 4.271557 5.240316 4.272589 13 H 2.748267 2.915582 3.675618 4.415871 4.052406 14 C 3.194662 3.776786 3.071099 3.591396 3.010209 15 H 3.002915 3.290753 3.009579 3.317823 3.302442 16 H 4.022269 4.657340 3.591694 3.964936 3.318788 6 7 8 9 10 6 C 0.000000 7 H 1.083762 0.000000 8 H 1.084377 1.752633 0.000000 9 C 2.528254 2.748372 3.452135 0.000000 10 H 3.070139 2.916076 3.983267 1.076154 0.000000 11 C 1.567293 2.173105 2.172545 1.507200 2.206205 12 H 2.172539 2.497540 2.453254 2.142246 2.426115 13 H 2.173104 3.055687 2.497533 2.141602 3.043481 14 C 3.316602 3.675539 4.271532 1.316625 2.073737 15 H 3.441891 4.051984 4.272381 2.091015 3.040838 16 H 4.230386 4.415934 5.240385 2.093814 2.420353 11 12 13 14 15 11 C 0.000000 12 H 1.084377 0.000000 13 H 1.083763 1.752619 0.000000 14 C 2.491988 3.323883 2.685333 0.000000 15 H 2.740988 3.703707 2.540880 1.072855 0.000000 16 H 3.477273 4.211825 3.744767 1.073911 1.823044 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7154542 3.2119927 2.1699530 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7266955726 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.685156872 A.U. after 9 cycles Convg = 0.6711D-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 0.001945920 0.000028117 -0.000439443 2 1 0.000080908 -0.000188904 0.000014634 3 6 0.005874850 -0.000971370 -0.000155459 4 1 0.000616491 -0.000259099 -0.000000575 5 1 0.000813581 0.000065417 0.000210573 6 6 -0.001404578 0.001128008 -0.000863583 7 1 -0.000114826 0.000246529 -0.000155587 8 1 0.000113423 -0.000053055 -0.000283230 9 6 -0.001945750 0.000028378 0.000456141 10 1 -0.000082657 -0.000182234 -0.000017765 11 6 0.001404992 0.001117766 0.000863135 12 1 -0.000113494 -0.000053315 0.000284333 13 1 0.000118085 0.000245502 0.000155597 14 6 -0.005915304 -0.000971097 0.000045693 15 1 -0.000773564 0.000071332 -0.000107839 16 1 -0.000618078 -0.000251973 -0.000006625 ------------------------------------------------------------------- Cartesian Forces: Max 0.005915304 RMS 0.001369630 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.474505 0.014201 0.286746 2 1 0 1.933659 -0.091748 1.254308 3 6 0 1.501560 1.178155 -0.326888 4 1 0 1.981134 2.036808 0.103930 5 1 0 1.041098 1.323351 -1.284247 6 6 0 0.743282 -1.194123 -0.241209 7 1 0 0.759324 -1.201280 -1.325053 8 1 0 1.220395 -2.105198 0.103917 9 6 0 -1.474591 0.017584 -0.286672 10 1 0 -1.934480 -0.087415 -1.253979 11 6 0 -0.746034 -1.192420 0.241156 12 1 0 -1.225236 -2.102379 -0.104013 13 1 0 -0.762082 -1.199624 1.325000 14 6 0 -1.498747 1.181651 0.326862 15 1 0 -1.037193 1.325976 1.283902 16 1 0 -1.976641 2.041325 -0.103784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076207 0.000000 3 C 1.316081 2.073534 0.000000 4 H 2.093092 2.419995 1.073722 0.000000 5 H 2.090391 3.040301 1.072215 1.822011 0.000000 6 C 1.507803 2.206535 2.491994 3.477113 2.741222 7 H 2.141676 3.043555 2.684951 3.744333 2.540635 8 H 2.142394 2.426134 3.323411 4.211287 3.703255 9 C 3.004328 3.742024 3.194686 4.021427 3.004809 10 H 3.742370 4.610208 3.777239 4.657067 3.293211 11 C 2.527608 3.068991 3.315717 4.228971 3.442354 12 H 3.452710 3.983251 4.271651 5.239936 4.273740 13 H 2.748393 2.915374 3.675139 4.414832 4.052781 14 C 3.194491 3.776653 3.070707 3.590343 3.011073 15 H 3.003947 3.291926 3.010276 3.317818 3.303739 16 H 4.021461 4.656700 3.590643 3.963224 3.318995 6 7 8 9 10 6 C 0.000000 7 H 1.083987 0.000000 8 H 1.084807 1.752600 0.000000 9 C 2.527700 2.748499 3.452784 0.000000 10 H 3.069351 2.915875 3.983537 1.076199 0.000000 11 C 1.565485 2.172371 2.172289 1.507816 2.206552 12 H 2.172284 2.498279 2.454456 2.142379 2.426011 13 H 2.172363 3.055726 2.498264 2.141670 3.043462 14 C 3.315675 3.675061 4.271629 1.316077 2.073511 15 H 3.441941 4.052301 4.273409 2.090432 3.040335 16 H 4.229065 4.414917 5.240022 2.093090 2.419971 11 12 13 14 15 11 C 0.000000 12 H 1.084805 0.000000 13 H 1.083986 1.752586 0.000000 14 C 2.492015 3.323450 2.685038 0.000000 15 H 2.741243 3.703416 2.540872 1.072281 0.000000 16 H 3.477137 4.211281 3.744373 1.073721 1.822075 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7163732 3.2127930 2.1703982 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7544109972 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.685158939 A.U. after 8 cycles Convg = 0.4868D-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 0.001634795 -0.000746145 -0.000127122 2 1 0.000051364 -0.000149859 -0.000006622 3 6 0.006217459 -0.000500378 -0.000013330 4 1 0.000743059 -0.000138130 0.000063242 5 1 0.000449109 0.000091162 -0.000283974 6 6 -0.000337659 0.001059586 -0.001152667 7 1 -0.000195074 0.000244036 -0.000036211 8 1 -0.000118476 0.000133015 -0.000326696 9 6 -0.001643650 -0.000752059 0.000131150 10 1 -0.000057061 -0.000152864 0.000003822 11 6 0.000343026 0.001056893 0.001149553 12 1 0.000117971 0.000132244 0.000326912 13 1 0.000196870 0.000243315 0.000036523 14 6 -0.006168532 -0.000468896 0.000051690 15 1 -0.000492735 0.000083066 0.000247088 16 1 -0.000740467 -0.000134986 -0.000063360 ------------------------------------------------------------------- Cartesian Forces: Max 0.006217459 RMS 0.001377694 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000025787 Magnitude of corrector gradient = 0.0094906423 Magnitude of analytic gradient = 0.0095449413 Magnitude of difference = 0.0014350209 Angle between gradients (degrees)= 8.6407 Pt 40 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15698 NET REACTION COORDINATE UP TO THIS POINT = 6.28508 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.478140 0.012837 0.286321 2 1 0 1.935307 -0.096283 1.254458 3 6 0 1.515448 1.176997 -0.327404 4 1 0 2.001153 2.031972 0.104147 5 1 0 1.055013 1.325552 -1.285402 6 6 0 0.743066 -1.191610 -0.243961 7 1 0 0.754886 -1.194752 -1.327693 8 1 0 1.218984 -2.104717 0.096378 9 6 0 -1.478224 0.016221 -0.286284 10 1 0 -1.936066 -0.092050 -1.254195 11 6 0 -0.745812 -1.189898 0.243908 12 1 0 -1.223839 -2.101908 -0.096433 13 1 0 -0.757600 -1.193066 1.327644 14 6 0 -1.512597 1.180541 0.327415 15 1 0 -1.052071 1.328150 1.285177 16 1 0 -1.996483 2.036530 -0.104095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076196 0.000000 3 C 1.316556 2.073598 0.000000 4 H 2.093714 2.420128 1.073838 0.000000 5 H 2.091069 3.040957 1.073233 1.823474 0.000000 6 C 1.507390 2.206001 2.492757 3.477851 2.741900 7 H 2.141590 3.044262 2.684069 3.743674 2.538463 8 H 2.141792 2.426536 3.322218 4.209994 3.701749 9 C 3.011308 3.746830 3.211100 4.040019 3.021568 10 H 3.747131 4.613121 3.792410 4.675281 3.310154 11 C 2.528702 3.066856 3.322934 4.236248 3.450978 12 H 3.452440 3.978397 4.278816 5.246883 4.284191 13 H 2.745377 2.908615 3.677382 4.416847 4.056724 14 C 3.210877 3.791797 3.098041 3.622323 3.035593 15 H 3.021545 3.309740 3.035691 3.348488 3.323806 16 H 4.039897 4.674776 3.622474 4.003058 3.348522 6 7 8 9 10 6 C 0.000000 7 H 1.083801 0.000000 8 H 1.084478 1.752541 0.000000 9 C 2.528789 2.745499 3.452497 0.000000 10 H 3.067141 2.909050 3.978595 1.076194 0.000000 11 C 1.566773 2.173027 2.172345 1.507399 2.205966 12 H 2.172354 2.500857 2.450422 2.141781 2.426357 13 H 2.173004 3.055885 2.500802 2.141597 3.044160 14 C 3.322888 3.677346 4.278765 1.316605 2.073717 15 H 3.451083 4.056749 4.284333 2.090994 3.040859 16 H 4.236223 4.416832 5.246841 2.093666 2.420172 11 12 13 14 15 11 C 0.000000 12 H 1.084484 0.000000 13 H 1.083805 1.752532 0.000000 14 C 2.492772 3.322273 2.684118 0.000000 15 H 2.742007 3.701845 2.538710 1.072931 0.000000 16 H 3.477804 4.209954 3.743661 1.073808 1.823127 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7266225 3.1820687 2.1591859 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4949636044 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.685623375 A.U. after 9 cycles Convg = 0.6815D-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 0.001827482 -0.000012747 -0.000430630 2 1 0.000062477 -0.000187075 0.000015218 3 6 0.005303057 -0.000928754 -0.000206386 4 1 0.000606344 -0.000222242 0.000010617 5 1 0.000869459 0.000044097 0.000274538 6 6 -0.001354536 0.001099141 -0.000840567 7 1 -0.000134329 0.000240058 -0.000141941 8 1 0.000066983 -0.000034180 -0.000273749 9 6 -0.001810318 0.000024804 0.000481014 10 1 -0.000048837 -0.000163454 -0.000020707 11 6 0.001342988 0.001077124 0.000848026 12 1 -0.000064056 -0.000032882 0.000275379 13 1 0.000135617 0.000239385 0.000140917 14 6 -0.005442552 -0.001001458 -0.000015997 15 1 -0.000740825 0.000057926 -0.000088432 16 1 -0.000618952 -0.000199742 -0.000027302 ------------------------------------------------------------------- Cartesian Forces: Max 0.005442552 RMS 0.001264704 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.478299 0.013032 0.286219 2 1 0 1.935252 -0.096462 1.254460 3 6 0 1.515166 1.176782 -0.327243 4 1 0 2.000602 2.031704 0.104520 5 1 0 1.057070 1.325533 -1.285155 6 6 0 0.742137 -1.191564 -0.243791 7 1 0 0.754630 -1.194544 -1.327720 8 1 0 1.219251 -2.104631 0.096063 9 6 0 -1.478388 0.016422 -0.286139 10 1 0 -1.936001 -0.092085 -1.254164 11 6 0 -0.744890 -1.189871 0.243739 12 1 0 -1.224090 -2.101827 -0.096145 13 1 0 -0.757359 -1.192895 1.327669 14 6 0 -1.512361 1.180302 0.327200 15 1 0 -1.053269 1.328144 1.285007 16 1 0 -1.996070 2.036286 -0.104430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076236 0.000000 3 C 1.316058 2.073501 0.000000 4 H 2.093048 2.419860 1.073759 0.000000 5 H 2.090289 3.040216 1.072181 1.822121 0.000000 6 C 1.507945 2.206248 2.492710 3.477716 2.742152 7 H 2.141667 3.044225 2.683758 3.743318 2.538517 8 H 2.141907 2.426373 3.321811 4.209495 3.701364 9 C 3.011579 3.746882 3.210839 4.039473 3.023302 10 H 3.747169 4.613005 3.792065 4.674756 3.311960 11 C 2.528112 3.065984 3.321885 4.235051 3.451353 12 H 3.452787 3.978324 4.278575 5.246426 4.285351 13 H 2.745368 2.908209 3.676747 4.415935 4.057275 14 C 3.210646 3.791566 3.097455 3.621516 3.036899 15 H 3.022571 3.310845 3.036300 3.348832 3.325548 16 H 4.039481 4.674450 3.621763 4.002133 3.349768 6 7 8 9 10 6 C 0.000000 7 H 1.084005 0.000000 8 H 1.084818 1.752510 0.000000 9 C 2.528192 2.745487 3.452854 0.000000 10 H 3.066289 2.908663 3.978576 1.076223 0.000000 11 C 1.564907 2.172110 2.171737 1.507957 2.206263 12 H 2.171733 2.501054 2.450890 2.141902 2.426291 13 H 2.172090 3.055683 2.501020 2.141660 3.044148 14 C 3.321827 3.676669 4.278541 1.316037 2.073439 15 H 3.451034 4.056944 4.285077 2.090416 3.040338 16 H 4.235116 4.415999 5.246492 2.093051 2.419806 11 12 13 14 15 11 C 0.000000 12 H 1.084812 0.000000 13 H 1.084005 1.752496 0.000000 14 C 2.492729 3.321850 2.683846 0.000000 15 H 2.742215 3.701549 2.538705 1.072389 0.000000 16 H 3.477753 4.209513 3.743384 1.073773 1.822326 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7277397 3.1829699 2.1597100 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5268868141 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.685625294 A.U. after 8 cycles Convg = 0.7340D-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 0.001484826 -0.000730692 -0.000139462 2 1 0.000036176 -0.000136863 -0.000004660 3 6 0.005876889 -0.000468695 0.000131993 4 1 0.000667026 -0.000160426 0.000058698 5 1 0.000382253 0.000093882 -0.000373357 6 6 -0.000320642 0.001052221 -0.001153264 7 1 -0.000189928 0.000234655 -0.000036917 8 1 -0.000104407 0.000109949 -0.000312299 9 6 -0.001486042 -0.000752494 0.000128197 10 1 -0.000042409 -0.000143395 -0.000003177 11 6 0.000325492 0.001053517 0.001155064 12 1 0.000101770 0.000107462 0.000310811 13 1 0.000190215 0.000233523 0.000037129 14 6 -0.005797995 -0.000404133 0.000014177 15 1 -0.000465063 0.000076871 0.000238526 16 1 -0.000658161 -0.000165383 -0.000051459 ------------------------------------------------------------------- Cartesian Forces: Max 0.005876889 RMS 0.001300409 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000027647 Magnitude of corrector gradient = 0.0088332571 Magnitude of analytic gradient = 0.0090094961 Magnitude of difference = 0.0014898542 Angle between gradients (degrees)= 9.5125 Pt 41 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15696 NET REACTION COORDINATE UP TO THIS POINT = 6.44204 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.481848 0.011662 0.285732 2 1 0 1.936635 -0.101002 1.254619 3 6 0 1.529072 1.175587 -0.327680 4 1 0 2.019998 2.026825 0.105110 5 1 0 1.070833 1.327772 -1.286372 6 6 0 0.741939 -1.189035 -0.246728 7 1 0 0.750036 -1.187798 -1.330519 8 1 0 1.218094 -2.104154 0.088080 9 6 0 -1.481893 0.015055 -0.285740 10 1 0 -1.937146 -0.096736 -1.254517 11 6 0 -0.744691 -1.187323 0.246685 12 1 0 -1.222964 -2.101359 -0.088093 13 1 0 -0.752732 -1.186082 1.330484 14 6 0 -1.526244 1.179159 0.327722 15 1 0 -1.068507 1.330280 1.286393 16 1 0 -2.015127 2.031477 -0.105155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076228 0.000000 3 C 1.316520 2.073514 0.000000 4 H 2.093588 2.419911 1.073742 0.000000 5 H 2.091074 3.040994 1.073421 1.823681 0.000000 6 C 1.507532 2.205710 2.493506 3.478359 2.742872 7 H 2.141616 3.045009 2.682941 3.742678 2.536326 8 H 2.141333 2.426876 3.320582 4.208126 3.699854 9 C 3.018336 3.751334 3.227151 4.057490 3.039885 10 H 3.751485 4.615405 3.806902 4.692237 3.328390 11 C 2.529144 3.063582 3.329150 4.241968 3.460071 12 H 3.452624 3.973332 4.285963 5.253193 4.296082 13 H 2.742161 2.901008 3.678806 4.417278 4.061131 14 C 3.226985 3.806505 3.124823 3.652934 3.061404 15 H 3.040459 3.328733 3.062120 3.379271 3.346029 16 H 4.057251 4.691789 3.652864 4.040603 3.378406 6 7 8 9 10 6 C 0.000000 7 H 1.083822 0.000000 8 H 1.084556 1.752487 0.000000 9 C 2.529186 2.742249 3.452640 0.000000 10 H 3.063699 2.901231 3.973391 1.076235 0.000000 11 C 1.566374 2.172967 2.172156 1.507533 2.205660 12 H 2.172175 2.504186 2.447409 2.141336 2.426750 13 H 2.172935 3.056019 2.504112 2.141632 3.044953 14 C 3.329112 3.678818 4.285903 1.316602 2.073699 15 H 3.460509 4.061533 4.296491 2.091006 3.040910 16 H 4.241834 4.417169 5.253047 2.093539 2.420001 11 12 13 14 15 11 C 0.000000 12 H 1.084566 0.000000 13 H 1.083830 1.752488 0.000000 14 C 2.493517 3.320645 2.682950 0.000000 15 H 2.743023 3.699894 2.536481 1.073038 0.000000 16 H 3.478286 4.208105 3.742644 1.073702 1.823231 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7380889 3.1527447 2.1486334 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2693344830 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.686060133 A.U. after 9 cycles Convg = 0.6989D-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 0.001724897 -0.000020739 -0.000438458 2 1 0.000042416 -0.000180031 0.000018861 3 6 0.004790669 -0.000924516 -0.000240145 4 1 0.000600793 -0.000174992 0.000028726 5 1 0.000900407 0.000023887 0.000321576 6 6 -0.001359129 0.001063605 -0.000794730 7 1 -0.000139212 0.000233523 -0.000136718 8 1 0.000039421 -0.000022408 -0.000265476 9 6 -0.001698493 0.000051852 0.000509778 10 1 -0.000018458 -0.000146128 -0.000021975 11 6 0.001340431 0.001035366 0.000808260 12 1 -0.000034730 -0.000019268 0.000267340 13 1 0.000138849 0.000233184 0.000134125 14 6 -0.004983969 -0.001050418 -0.000049393 15 1 -0.000721067 0.000043440 -0.000092634 16 1 -0.000622824 -0.000146356 -0.000049136 ------------------------------------------------------------------- Cartesian Forces: Max 0.004983969 RMS 0.001171644 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.482022 0.011838 0.285635 2 1 0 1.936509 -0.101201 1.254659 3 6 0 1.528693 1.175364 -0.327522 4 1 0 2.019792 2.026525 0.105379 5 1 0 1.073302 1.327675 -1.286160 6 6 0 0.740941 -1.188947 -0.246510 7 1 0 0.749703 -1.187574 -1.330510 8 1 0 1.218097 -2.104052 0.087847 9 6 0 -1.482084 0.015246 -0.285568 10 1 0 -1.937040 -0.096735 -1.254478 11 6 0 -0.743703 -1.187263 0.246465 12 1 0 -1.222946 -2.101259 -0.087913 13 1 0 -0.752421 -1.185923 1.330465 14 6 0 -1.525920 1.178896 0.327479 15 1 0 -1.069745 1.330220 1.286233 16 1 0 -2.015158 2.031192 -0.105362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076263 0.000000 3 C 1.316029 2.073457 0.000000 4 H 2.093000 2.419709 1.073804 0.000000 5 H 2.090220 3.040160 1.072179 1.822256 0.000000 6 C 1.508066 2.205920 2.493407 3.478296 2.743122 7 H 2.141683 3.044965 2.682589 3.742370 2.536367 8 H 2.141441 2.426722 3.320176 4.207694 3.699407 9 C 3.018643 3.751351 3.226827 4.057242 3.041981 10 H 3.751497 4.615211 3.806415 4.691904 3.330481 11 C 2.528483 3.062600 3.327949 4.240900 3.460543 12 H 3.452762 3.973020 4.285462 5.252743 4.297224 13 H 2.742086 2.900468 3.678054 4.416539 4.061793 14 C 3.226684 3.806143 3.124052 3.652379 3.062991 15 H 3.041519 3.329794 3.062689 3.380014 3.348113 16 H 4.057208 4.691740 3.652489 4.040452 3.380503 6 7 8 9 10 6 C 0.000000 7 H 1.084036 0.000000 8 H 1.084846 1.752445 0.000000 9 C 2.528526 2.742180 3.452802 0.000000 10 H 3.062762 2.900742 3.973167 1.076249 0.000000 11 C 1.564351 2.171891 2.171249 1.508076 2.205932 12 H 2.171248 2.504039 2.447364 2.141451 2.426710 13 H 2.171863 3.055677 2.503997 2.141676 3.044927 14 C 3.327882 3.677984 4.285418 1.315990 2.073365 15 H 3.460359 4.061652 4.297043 2.090392 3.040331 16 H 4.240908 4.416548 5.252763 2.093008 2.419637 11 12 13 14 15 11 C 0.000000 12 H 1.084837 0.000000 13 H 1.084035 1.752434 0.000000 14 C 2.493418 3.320205 2.682658 0.000000 15 H 2.743198 3.699566 2.536459 1.072475 0.000000 16 H 3.478337 4.207737 3.742450 1.073831 1.822554 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7394192 3.1537571 2.1492393 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3056122620 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.686062172 A.U. after 8 cycles Convg = 0.9076D-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 0.001339608 -0.000722051 -0.000143901 2 1 0.000023413 -0.000123732 -0.000001604 3 6 0.005564782 -0.000424489 0.000239898 4 1 0.000589509 -0.000185453 0.000050215 5 1 0.000324523 0.000094839 -0.000437201 6 6 -0.000289921 0.001031694 -0.001153465 7 1 -0.000185643 0.000224907 -0.000028046 8 1 -0.000095592 0.000097534 -0.000299310 9 6 -0.001333768 -0.000758369 0.000116323 10 1 -0.000029905 -0.000133508 -0.000008289 11 6 0.000294046 0.001037832 0.001157693 12 1 0.000091728 0.000094279 0.000296568 13 1 0.000184272 0.000223551 0.000029185 14 6 -0.005471262 -0.000331303 -0.000022442 15 1 -0.000428893 0.000073191 0.000240478 16 1 -0.000576898 -0.000198922 -0.000036103 ------------------------------------------------------------------- Cartesian Forces: Max 0.005564782 RMS 0.001230396 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000033027 Magnitude of corrector gradient = 0.0082419733 Magnitude of analytic gradient = 0.0085244311 Magnitude of difference = 0.0016247494 Angle between gradients (degrees)= 10.9536 Pt 42 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15691 NET REACTION COORDINATE UP TO THIS POINT = 6.59895 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.485471 0.010460 0.285098 2 1 0 1.937587 -0.105745 1.254857 3 6 0 1.542620 1.174138 -0.327899 4 1 0 2.038472 2.021630 0.106362 5 1 0 1.087094 1.329927 -1.287458 6 6 0 0.740805 -1.186405 -0.249632 7 1 0 0.744947 -1.180635 -1.333440 8 1 0 1.217155 -2.103567 0.079473 9 6 0 -1.485452 0.013874 -0.285160 10 1 0 -1.937756 -0.101383 -1.254957 11 6 0 -0.743569 -1.184692 0.249604 12 1 0 -1.222039 -2.100779 -0.079457 13 1 0 -0.747658 -1.178890 1.333423 14 6 0 -1.539849 1.177727 0.327977 15 1 0 -1.085202 1.332322 1.287714 16 1 0 -2.033434 2.026386 -0.106473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076264 0.000000 3 C 1.316503 2.073456 0.000000 4 H 2.093456 2.419699 1.073636 0.000000 5 H 2.091083 3.041029 1.073558 1.823816 0.000000 6 C 1.507630 2.205356 2.494232 3.478815 2.743888 7 H 2.141669 3.045826 2.681856 3.741755 2.534186 8 H 2.140884 2.427311 3.318920 4.206249 3.697877 9 C 3.025160 3.755417 3.243033 4.074606 3.058527 10 H 3.755365 4.617085 3.820917 4.708584 3.346554 11 C 2.529480 3.059943 3.335303 4.247442 3.469465 12 H 3.452657 3.967844 4.293035 5.259250 4.308260 13 H 2.738686 2.892810 3.679960 4.417185 4.065647 14 C 3.242980 3.820860 3.151476 3.683160 3.087656 15 H 3.059562 3.347592 3.088799 3.409996 3.369033 16 H 4.074307 4.708313 3.682868 4.077467 3.408441 6 7 8 9 10 6 C 0.000000 7 H 1.083831 0.000000 8 H 1.084623 1.752457 0.000000 9 C 2.529457 2.738690 3.452622 0.000000 10 H 3.059843 2.892722 3.967734 1.076277 0.000000 11 C 1.566080 2.172953 2.172030 1.507621 2.205300 12 H 2.172049 2.507623 2.444368 2.140901 2.427269 13 H 2.172933 3.056146 2.507570 2.141690 3.045828 14 C 3.335287 3.680010 4.292985 1.316606 2.073677 15 H 3.470118 4.066306 4.308832 2.091037 3.040976 16 H 4.247225 4.416993 5.259032 2.093423 2.419829 11 12 13 14 15 11 C 0.000000 12 H 1.084634 0.000000 13 H 1.083842 1.752469 0.000000 14 C 2.494239 3.318978 2.681816 0.000000 15 H 2.744038 3.697846 2.534209 1.073173 0.000000 16 H 3.478730 4.206256 3.741700 1.073589 1.823356 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7498255 3.1239999 2.1382830 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.0493658030 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.686468909 A.U. after 9 cycles Convg = 0.6722D-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 0.001634184 -0.000005467 -0.000454077 2 1 0.000019357 -0.000167698 0.000021881 3 6 0.004328458 -0.000949200 -0.000245342 4 1 0.000604256 -0.000121760 0.000049916 5 1 0.000904761 0.000006223 0.000342020 6 6 -0.001397235 0.001022678 -0.000726580 7 1 -0.000137769 0.000226396 -0.000137991 8 1 0.000020081 -0.000014815 -0.000257100 9 6 -0.001608042 0.000094144 0.000537480 10 1 0.000008038 -0.000130622 -0.000021953 11 6 0.001377993 0.000995068 0.000743777 12 1 -0.000015234 -0.000010624 0.000258739 13 1 0.000137042 0.000226332 0.000132744 14 6 -0.004527084 -0.001106422 -0.000057568 15 1 -0.000715935 0.000027530 -0.000115359 16 1 -0.000632871 -0.000091761 -0.000070588 ------------------------------------------------------------------- Cartesian Forces: Max 0.004527084 RMS 0.001087461 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.485663 0.010626 0.285000 2 1 0 1.937387 -0.105925 1.254927 3 6 0 1.542150 1.173898 -0.327734 4 1 0 2.038679 2.021293 0.106508 5 1 0 1.089788 1.329754 -1.287281 6 6 0 0.739704 -1.186280 -0.249350 7 1 0 0.744569 -1.180390 -1.333396 8 1 0 1.216931 -2.103451 0.079307 9 6 0 -1.485674 0.014061 -0.284965 10 1 0 -1.937614 -0.101348 -1.254914 11 6 0 -0.742476 -1.184598 0.249317 12 1 0 -1.221798 -2.100659 -0.079357 13 1 0 -0.747291 -1.178729 1.333360 14 6 0 -1.539425 1.177436 0.327711 15 1 0 -1.086579 1.332201 1.287558 16 1 0 -2.033930 2.026049 -0.106552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076288 0.000000 3 C 1.315992 2.073397 0.000000 4 H 2.092957 2.419542 1.073865 0.000000 5 H 2.090187 3.040134 1.072218 1.822434 0.000000 6 C 1.508167 2.205552 2.494093 3.478864 2.744137 7 H 2.141716 3.045768 2.681448 3.741500 2.534192 8 H 2.140992 2.427189 3.318503 4.205891 3.697381 9 C 3.025511 3.755397 3.242648 4.074714 3.060832 10 H 3.755356 4.616812 3.820297 4.708501 3.348771 11 C 2.528723 3.058832 3.333918 4.246523 3.469913 12 H 3.452626 3.967333 4.292298 5.258873 4.309321 13 H 2.738560 2.892155 3.679080 4.416666 4.066338 14 C 3.242595 3.820336 3.150512 3.682914 3.089362 15 H 3.060737 3.348678 3.089408 3.411300 3.371405 16 H 4.074651 4.708535 3.682856 4.078181 3.411241 6 7 8 9 10 6 C 0.000000 7 H 1.084072 0.000000 8 H 1.084880 1.752397 0.000000 9 C 2.528714 2.738596 3.452626 0.000000 10 H 3.058802 2.892161 3.967331 1.076277 0.000000 11 C 1.563819 2.171705 2.170822 1.508173 2.205561 12 H 2.170824 2.507211 2.443886 2.141016 2.427257 13 H 2.171677 3.055689 2.507176 2.141712 3.045780 14 C 3.333853 3.679028 4.292251 1.315941 2.073293 15 H 3.469890 4.066401 4.309261 2.090358 3.040310 16 H 4.246468 4.416611 5.258841 2.092967 2.419469 11 12 13 14 15 11 C 0.000000 12 H 1.084870 0.000000 13 H 1.084069 1.752392 0.000000 14 C 2.494088 3.318508 2.681476 0.000000 15 H 2.744199 3.697468 2.534163 1.072533 0.000000 16 H 3.478901 4.205951 3.741575 1.073902 1.822756 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7513978 3.1251408 2.1389801 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.0904346895 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.686471226 A.U. after 8 cycles Convg = 0.9997D-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 0.001198167 -0.000716978 -0.000138754 2 1 0.000014518 -0.000111694 0.000002736 3 6 0.005273080 -0.000364180 0.000308234 4 1 0.000508371 -0.000218573 0.000034622 5 1 0.000279880 0.000093415 -0.000469625 6 6 -0.000251331 0.001005493 -0.001152067 7 1 -0.000181029 0.000214190 -0.000014063 8 1 -0.000088614 0.000089773 -0.000285707 9 6 -0.001187047 -0.000765199 0.000099020 10 1 -0.000020449 -0.000122841 -0.000011730 11 6 0.000254578 0.001015850 0.001154849 12 1 0.000084718 0.000086747 0.000282553 13 1 0.000178561 0.000213008 0.000017293 14 6 -0.005186170 -0.000252255 -0.000069394 15 1 -0.000382839 0.000071882 0.000258031 16 1 -0.000494396 -0.000238639 -0.000015999 ------------------------------------------------------------------- Cartesian Forces: Max 0.005273080 RMS 0.001166501 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000040780 Magnitude of corrector gradient = 0.0077011339 Magnitude of analytic gradient = 0.0080817573 Magnitude of difference = 0.0017984188 Angle between gradients (degrees)= 12.7919 Pt 43 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15684 NET REACTION COORDINATE UP TO THIS POINT = 6.75579 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.489000 0.009245 0.284436 2 1 0 1.938117 -0.110474 1.255204 3 6 0 1.556103 1.172644 -0.328074 4 1 0 2.056522 2.016401 0.107895 5 1 0 1.103827 1.331982 -1.288671 6 6 0 0.739655 -1.183728 -0.252654 7 1 0 0.739668 -1.173275 -1.336443 8 1 0 1.216200 -2.102950 0.070575 9 6 0 -1.488905 0.012689 -0.284544 10 1 0 -1.937944 -0.105972 -1.255496 11 6 0 -0.742426 -1.182015 0.252642 12 1 0 -1.221091 -2.100159 -0.070550 13 1 0 -0.742412 -1.171510 1.336443 14 6 0 -1.553413 1.176241 0.328183 15 1 0 -1.102096 1.334271 1.289113 16 1 0 -2.051417 2.021256 -0.108021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076303 0.000000 3 C 1.316498 2.073426 0.000000 4 H 2.093304 2.419490 1.073505 0.000000 5 H 2.091090 3.041056 1.073634 1.823856 0.000000 6 C 1.507703 2.204954 2.494948 3.479218 2.744950 7 H 2.141751 3.046712 2.680803 3.740888 2.532036 8 H 2.140449 2.427853 3.317223 4.204353 3.695799 9 C 3.031776 3.759052 3.258752 4.091323 3.077510 10 H 3.758804 4.618168 3.834492 4.724304 3.364696 11 C 2.529699 3.055919 3.341390 4.252638 3.479150 12 H 3.452563 3.961952 4.300042 5.265040 4.320724 13 H 2.734977 2.884031 3.680875 4.416575 4.070294 14 C 3.258845 3.834812 3.178014 3.712953 3.114385 15 H 3.078773 3.366204 3.115676 3.440559 3.392797 16 H 4.091059 4.724303 3.712515 4.113612 3.438692 6 7 8 9 10 6 C 0.000000 7 H 1.083839 0.000000 8 H 1.084684 1.752449 0.000000 9 C 2.529607 2.734874 3.452481 0.000000 10 H 3.055615 2.883624 3.961692 1.076319 0.000000 11 C 1.565852 2.172987 2.171977 1.507686 2.204906 12 H 2.171988 2.511210 2.441375 2.140477 2.427911 13 H 2.172993 3.056285 2.511207 2.141770 3.046771 14 C 3.341405 3.680954 4.300024 1.316605 2.073637 15 H 3.479858 4.071046 4.321321 2.091076 3.041048 16 H 4.252402 4.416356 5.264816 2.093304 2.419643 11 12 13 14 15 11 C 0.000000 12 H 1.084694 0.000000 13 H 1.083851 1.752470 0.000000 14 C 2.494951 3.317261 2.680718 0.000000 15 H 2.745055 3.695694 2.531906 1.073335 0.000000 16 H 3.479150 4.204391 3.740819 1.073467 1.823498 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7618243 3.0958253 2.1281324 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8350259089 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.686851265 A.U. after 9 cycles Convg = 0.5753D-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 0.001549475 0.000023158 -0.000477050 2 1 -0.000006240 -0.000149430 0.000023974 3 6 0.003907382 -0.001005163 -0.000218979 4 1 0.000624807 -0.000056108 0.000077120 5 1 0.000880268 -0.000008472 0.000329508 6 6 -0.001445208 0.000979111 -0.000645815 7 1 -0.000133461 0.000218755 -0.000138581 8 1 0.000002875 -0.000008960 -0.000248001 9 6 -0.001533767 0.000135548 0.000558123 10 1 0.000030592 -0.000117833 -0.000020917 11 6 0.001432248 0.000959023 0.000662428 12 1 0.000000627 -0.000004620 0.000249102 13 1 0.000133447 0.000218585 0.000131268 14 6 -0.004063725 -0.001160564 -0.000033303 15 1 -0.000727318 0.000010545 -0.000156395 16 1 -0.000652002 -0.000033574 -0.000092481 ------------------------------------------------------------------- Cartesian Forces: Max 0.004063725 RMS 0.001010097 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.489212 0.009403 0.284324 2 1 0 1.937853 -0.110594 1.255287 3 6 0 1.555543 1.172379 -0.327891 4 1 0 2.057268 2.016022 0.107891 5 1 0 1.106541 1.331740 -1.288539 6 6 0 0.738437 -1.183568 -0.252296 7 1 0 0.739253 -1.173014 -1.336356 8 1 0 1.215751 -2.102820 0.070477 9 6 0 -1.489159 0.012873 -0.284334 10 1 0 -1.937760 -0.105912 -1.255457 11 6 0 -0.741213 -1.181883 0.252275 12 1 0 -1.220638 -2.100020 -0.070517 13 1 0 -0.741987 -1.171335 1.336328 14 6 0 -1.552874 1.175921 0.327904 15 1 0 -1.103736 1.334085 1.288967 16 1 0 -2.052419 2.020857 -0.107967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076311 0.000000 3 C 1.315949 2.073314 0.000000 4 H 2.092925 2.419353 1.073949 0.000000 5 H 2.090194 3.040141 1.072307 1.822673 0.000000 6 C 1.508246 2.205149 2.494767 3.479429 2.745192 7 H 2.141764 3.046636 2.680335 3.740716 2.531991 8 H 2.140560 2.427791 3.316788 4.204094 3.695274 9 C 3.032173 3.759000 3.258306 4.091893 3.079853 10 H 3.758771 4.617817 3.833741 4.724571 3.366854 11 C 2.528830 3.054683 3.339795 4.251933 3.479454 12 H 3.452370 3.961267 4.299072 5.264817 4.321611 13 H 2.734794 2.883276 3.679846 4.416347 4.070917 14 C 3.258366 3.834101 3.176844 3.713125 3.116032 15 H 3.080173 3.367416 3.116431 3.442662 3.395418 16 H 4.091820 4.724808 3.712906 4.115355 3.442043 6 7 8 9 10 6 C 0.000000 7 H 1.084111 0.000000 8 H 1.084912 1.752360 0.000000 9 C 2.528771 2.734757 3.452330 0.000000 10 H 3.054456 2.882993 3.961107 1.076306 0.000000 11 C 1.563317 2.171545 2.170457 1.508248 2.205152 12 H 2.170461 2.510550 2.440466 2.140593 2.427924 13 H 2.171527 3.055702 2.510534 2.141765 3.046694 14 C 3.339749 3.679823 4.299033 1.315893 2.073226 15 H 3.479608 4.071176 4.321696 2.090317 3.040276 16 H 4.251829 4.416241 5.264740 2.092932 2.419303 11 12 13 14 15 11 C 0.000000 12 H 1.084905 0.000000 13 H 1.084104 1.752363 0.000000 14 C 2.494744 3.316762 2.680310 0.000000 15 H 2.745222 3.695260 2.531844 1.072559 0.000000 16 H 3.479450 4.204152 3.740762 1.073986 1.822932 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7636677 3.0971014 2.1289262 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8810920513 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.686853952 A.U. after 9 cycles Convg = 0.3021D-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 0.001061446 -0.000714161 -0.000123805 2 1 0.000009836 -0.000102345 0.000008164 3 6 0.004998653 -0.000281914 0.000334131 4 1 0.000420762 -0.000264185 0.000008682 5 1 0.000252382 0.000089286 -0.000465053 6 6 -0.000210863 0.000977452 -0.001147890 7 1 -0.000174500 0.000202716 0.000001729 8 1 -0.000081196 0.000082789 -0.000269958 9 6 -0.001047452 -0.000766807 0.000080652 10 1 -0.000013667 -0.000111450 -0.000013653 11 6 0.000212421 0.000989451 0.001146813 12 1 0.000078482 0.000081066 0.000267348 13 1 0.000171881 0.000201922 0.000003736 14 6 -0.004941826 -0.000171493 -0.000134123 15 1 -0.000326832 0.000073320 0.000294042 16 1 -0.000409526 -0.000285647 0.000009185 ------------------------------------------------------------------- Cartesian Forces: Max 0.004998653 RMS 0.001108358 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000050285 Magnitude of corrector gradient = 0.0071994180 Magnitude of analytic gradient = 0.0076789291 Magnitude of difference = 0.0019818815 Angle between gradients (degrees)= 14.8601 Pt 44 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15675 NET REACTION COORDINATE UP TO THIS POINT = 6.91254 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.492421 0.008032 0.283766 2 1 0 1.938171 -0.115155 1.255700 3 6 0 1.569533 1.171097 -0.328219 4 1 0 2.074145 2.011156 0.109679 5 1 0 1.121088 1.333897 -1.290030 6 6 0 0.738469 -1.181012 -0.255772 7 1 0 0.734254 -1.165733 -1.339508 8 1 0 1.215226 -2.102296 0.061427 9 6 0 -1.492261 0.011510 -0.283894 10 1 0 -1.937758 -0.110491 -1.256109 11 6 0 -0.741240 -1.179303 0.255770 12 1 0 -1.220122 -2.099492 -0.061423 13 1 0 -0.737026 -1.163977 1.339514 14 6 0 -1.566927 1.174698 0.328340 15 1 0 -1.119161 1.336127 1.290572 16 1 0 -2.069114 2.016081 -0.109766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076348 0.000000 3 C 1.316508 2.073437 0.000000 4 H 2.093135 2.419309 1.073353 0.000000 5 H 2.091086 3.041073 1.073633 1.823783 0.000000 6 C 1.507770 2.204515 2.495663 3.479587 2.746062 7 H 2.141859 3.047661 2.679771 3.740064 2.529869 8 H 2.140036 2.428511 3.315488 4.202447 3.693606 9 C 3.038186 3.762215 3.274323 4.107644 3.096871 10 H 3.761834 4.618662 3.847667 4.739423 3.382891 11 C 2.529780 3.051478 3.347401 4.257554 3.489117 12 H 3.452347 3.955657 4.306984 5.270569 4.333463 13 H 2.731052 2.874671 3.681593 4.415501 4.075104 14 C 3.274554 3.848303 3.204445 3.742309 3.141638 15 H 3.098041 3.384482 3.142737 3.470933 3.417343 16 H 4.107512 4.739726 3.741854 4.149069 3.469263 6 7 8 9 10 6 C 0.000000 7 H 1.083852 0.000000 8 H 1.084747 1.752456 0.000000 9 C 2.529636 2.730859 3.452233 0.000000 10 H 3.051046 2.874046 3.955313 1.076362 0.000000 11 C 1.565636 2.173057 2.171968 1.507749 2.204494 12 H 2.171970 2.514954 2.438446 2.140067 2.428663 13 H 2.173089 3.056440 2.515002 2.141870 3.047762 14 C 3.347448 3.681680 4.307007 1.316590 2.073573 15 H 3.489693 4.075754 4.333925 2.091113 3.041116 16 H 4.257375 4.415322 5.270410 2.093175 2.419434 11 12 13 14 15 11 C 0.000000 12 H 1.084752 0.000000 13 H 1.083861 1.752482 0.000000 14 C 2.495665 3.315495 2.679666 0.000000 15 H 2.746093 3.693448 2.529613 1.073519 0.000000 16 H 3.479560 4.202507 3.740005 1.073337 1.823648 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7740777 3.0682156 2.1181803 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.6264215778 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.687208666 A.U. after 9 cycles Convg = 0.3751D-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 0.001466448 0.000060822 -0.000508725 2 1 -0.000034237 -0.000123590 0.000023518 3 6 0.003533138 -0.001094074 -0.000148027 4 1 0.000663124 0.000019603 0.000110885 5 1 0.000820796 -0.000018937 0.000273804 6 6 -0.001475514 0.000936462 -0.000560079 7 1 -0.000130618 0.000210137 -0.000134466 8 1 -0.000015237 -0.000001931 -0.000238002 9 6 -0.001468678 0.000158968 0.000566257 10 1 0.000049293 -0.000107933 -0.000019366 11 6 0.001474268 0.000930979 0.000570114 12 1 0.000016778 0.000001293 0.000238104 13 1 0.000131404 0.000209997 0.000127532 14 6 -0.003601018 -0.001201622 0.000026601 15 1 -0.000750771 -0.000007550 -0.000212979 16 1 -0.000679175 0.000027376 -0.000115174 ------------------------------------------------------------------- Cartesian Forces: Max 0.003601018 RMS 0.000939314 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.492656 0.008180 0.283623 2 1 0 1.937869 -0.115164 1.255767 3 6 0 1.568888 1.170799 -0.328005 4 1 0 2.075555 2.010723 0.109512 5 1 0 1.123569 1.333600 -1.289955 6 6 0 0.737152 -1.180818 -0.255332 7 1 0 0.733785 -1.165468 -1.339360 8 1 0 1.214555 -2.102149 0.061407 9 6 0 -1.492541 0.011684 -0.283681 10 1 0 -1.937524 -0.110419 -1.256089 11 6 0 -0.739922 -1.179121 0.255319 12 1 0 -1.219455 -2.099334 -0.061446 13 1 0 -0.736529 -1.163771 1.339338 14 6 0 -1.566270 1.174354 0.328066 15 1 0 -1.121166 1.335874 1.290447 16 1 0 -2.070651 2.015614 -0.109581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076333 0.000000 3 C 1.315896 2.073205 0.000000 4 H 2.092908 2.419143 1.074060 0.000000 5 H 2.090242 3.040181 1.072456 1.822987 0.000000 6 C 1.508302 2.204713 2.495429 3.479995 2.746281 7 H 2.141824 3.047563 2.679250 3.740022 2.529766 8 H 2.140142 2.428537 3.315024 4.202303 3.693079 9 C 3.038626 3.762140 3.273814 4.108779 3.099045 10 H 3.761770 4.618238 3.846789 4.740139 3.384764 11 C 2.528811 3.050158 3.345592 4.257144 3.489159 12 H 3.451990 3.954830 4.305772 5.270568 4.334054 13 H 2.730799 2.873841 3.680379 4.415620 4.075537 14 C 3.273983 3.847398 3.203069 3.743016 3.143021 15 H 3.099763 3.385913 3.143728 3.474055 3.420134 16 H 4.108717 4.740530 3.742681 4.151994 3.472962 6 7 8 9 10 6 C 0.000000 7 H 1.084142 0.000000 8 H 1.084937 1.752329 0.000000 9 C 2.528714 2.730691 3.451919 0.000000 10 H 3.049781 2.873318 3.954540 1.076336 0.000000 11 C 1.562855 2.171404 2.170153 1.508301 2.204706 12 H 2.170156 2.514023 2.437110 2.140178 2.428698 13 H 2.171404 3.055691 2.514039 2.141830 3.047652 14 C 3.345585 3.680398 4.305760 1.315853 2.073166 15 H 3.489486 4.075959 4.334298 2.090281 3.040238 16 H 4.257016 4.415485 5.270464 2.092906 2.419137 11 12 13 14 15 11 C 0.000000 12 H 1.084935 0.000000 13 H 1.084133 1.752339 0.000000 14 C 2.495393 3.314971 2.679173 0.000000 15 H 2.746277 3.692956 2.529537 1.072559 0.000000 16 H 3.479989 4.202339 3.740018 1.074083 1.823087 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7762214 3.0696094 2.1190657 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.6772119457 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.687211742 A.U. after 9 cycles Convg = 0.3100D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000933240 -0.000714873 -0.000099020 2 1 0.000009467 -0.000096783 0.000014537 3 6 0.004734669 -0.000174024 0.000312932 4 1 0.000326253 -0.000324314 -0.000028825 5 1 0.000245631 0.000081638 -0.000417203 6 6 -0.000178333 0.000952645 -0.001134093 7 1 -0.000164713 0.000190853 0.000013304 8 1 -0.000071884 0.000073589 -0.000251204 9 6 -0.000919276 -0.000756756 0.000066050 10 1 -0.000009136 -0.000099299 -0.000014369 11 6 0.000177774 0.000962593 0.001130119 12 1 0.000070908 0.000073313 0.000249916 13 1 0.000163041 0.000190493 -0.000007622 14 6 -0.004730484 -0.000098011 -0.000216843 15 1 -0.000263988 0.000077106 0.000343432 16 1 -0.000323170 -0.000338171 0.000038888 ------------------------------------------------------------------- Cartesian Forces: Max 0.004734669 RMS 0.001054895 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000060340 Magnitude of corrector gradient = 0.0067326343 Magnitude of analytic gradient = 0.0073085286 Magnitude of difference = 0.0021417096 Angle between gradients (degrees)= 16.9105 Pt 45 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15665 NET REACTION COORDINATE UP TO THIS POINT = 7.06919 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.495725 0.006833 0.283111 2 1 0 1.937702 -0.119744 1.256386 3 6 0 1.582926 1.169486 -0.328348 4 1 0 2.091399 2.005899 0.111659 5 1 0 1.138886 1.335620 -1.291553 6 6 0 0.737213 -1.178253 -0.258951 7 1 0 0.728753 -1.158023 -1.342607 8 1 0 1.214193 -2.101592 0.052096 9 6 0 -1.495537 0.010344 -0.283212 10 1 0 -1.937256 -0.114931 -1.256780 11 6 0 -0.739971 -1.176554 0.258945 12 1 0 -1.219096 -2.098770 -0.052142 13 1 0 -0.731518 -1.156324 1.342600 14 6 0 -1.580379 1.173091 0.328445 15 1 0 -1.136389 1.337884 1.292065 16 1 0 -2.086590 2.010849 -0.111669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076397 0.000000 3 C 1.316529 2.073490 0.000000 4 H 2.092962 2.419170 1.073190 0.000000 5 H 2.091071 3.041084 1.073563 1.823612 0.000000 6 C 1.507845 2.204056 2.496382 3.479941 2.747211 7 H 2.141983 3.048663 2.678737 3.739264 2.527662 8 H 2.139646 2.429301 3.313707 4.200538 3.691273 9 C 3.044402 3.764893 3.289769 4.123624 3.116617 10 H 3.764498 4.618585 3.860491 4.754009 3.401170 11 C 2.529689 3.046584 3.353307 4.262201 3.499310 12 H 3.451986 3.948945 4.313828 5.275843 4.346407 13 H 2.726914 2.864728 3.682133 4.414038 4.080069 14 C 3.290080 3.861268 3.230772 3.771275 3.169419 15 H 3.117324 3.402351 3.169979 3.501174 3.442669 16 H 4.123701 4.754569 3.770966 4.183956 3.500251 6 7 8 9 10 6 C 0.000000 7 H 1.083878 0.000000 8 H 1.084812 1.752475 0.000000 9 C 2.529530 2.726695 3.451860 0.000000 10 H 3.046161 2.864090 3.948621 1.076403 0.000000 11 C 1.565341 2.173123 2.171921 1.507826 2.204077 12 H 2.171927 2.518813 2.435522 2.139667 2.429511 13 H 2.173158 3.056588 2.518874 2.141986 3.048784 14 C 3.353369 3.682200 4.313879 1.316550 2.073475 15 H 3.499568 4.080417 4.346580 2.091136 3.041162 16 H 4.262150 4.413968 5.275809 2.093034 2.419198 11 12 13 14 15 11 C 0.000000 12 H 1.084813 0.000000 13 H 1.083877 1.752497 0.000000 14 C 2.496387 3.313676 2.678665 0.000000 15 H 2.747159 3.691114 2.527359 1.073707 0.000000 16 H 3.479982 4.200602 3.739265 1.073214 1.823796 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7866351 3.0411711 2.1084365 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4243829746 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.687542573 A.U. after 9 cycles Convg = 0.2749D-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 0.001376293 0.000107067 -0.000548068 2 1 -0.000061722 -0.000091289 0.000020193 3 6 0.003207635 -0.001208889 -0.000036326 4 1 0.000713621 0.000099576 0.000149394 5 1 0.000729425 -0.000024732 0.000179249 6 6 -0.001450788 0.000897532 -0.000484272 7 1 -0.000131083 0.000199607 -0.000121185 8 1 -0.000032004 0.000005417 -0.000227545 9 6 -0.001398711 0.000151595 0.000553818 10 1 0.000063206 -0.000101293 -0.000017363 11 6 0.001462544 0.000911429 0.000479986 12 1 0.000033080 0.000007120 0.000226471 13 1 0.000131150 0.000200043 0.000120032 14 6 -0.003159742 -0.001211058 0.000116352 15 1 -0.000775858 -0.000025771 -0.000274388 16 1 -0.000707048 0.000083646 -0.000136348 ------------------------------------------------------------------- Cartesian Forces: Max 0.003207635 RMS 0.000873670 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.495985 0.006969 0.282917 2 1 0 1.937409 -0.119595 1.256395 3 6 0 1.582207 1.169149 -0.328088 4 1 0 2.093534 2.005396 0.111339 5 1 0 1.140900 1.335290 -1.291548 6 6 0 0.735866 -1.178026 -0.258438 7 1 0 0.728206 -1.157779 -1.342380 8 1 0 1.213351 -2.101432 0.052154 9 6 0 -1.495829 0.010495 -0.283013 10 1 0 -1.936966 -0.114863 -1.256792 11 6 0 -0.738615 -1.176316 0.258424 12 1 0 -1.218244 -2.098600 -0.052205 13 1 0 -0.730950 -1.156073 1.342364 14 6 0 -1.579621 1.172738 0.328197 15 1 0 -1.138791 1.337563 1.291982 16 1 0 -2.088635 2.010315 -0.111360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076352 0.000000 3 C 1.315835 2.073069 0.000000 4 H 2.092896 2.418908 1.074180 0.000000 5 H 2.090326 3.040252 1.072665 1.823362 0.000000 6 C 1.508330 2.204246 2.496072 3.480543 2.747385 7 H 2.141895 3.048546 2.678189 3.739398 2.527507 8 H 2.139741 2.429431 3.313207 4.200508 3.690778 9 C 3.044871 3.764814 3.289197 4.125369 3.118423 10 H 3.764399 4.618108 3.859502 4.755231 3.402559 11 C 2.528676 3.045277 3.351331 4.262159 3.499022 12 H 3.451487 3.948043 4.312403 5.276116 4.346622 13 H 2.726598 2.863882 3.680729 4.414524 4.080221 14 C 3.289440 3.860205 3.229223 3.772588 3.170368 15 H 3.119413 3.404055 3.171249 3.505403 3.445523 16 H 4.125330 4.755660 3.772216 4.188097 3.504055 6 7 8 9 10 6 C 0.000000 7 H 1.084158 0.000000 8 H 1.084960 1.752305 0.000000 9 C 2.528566 2.726436 3.451410 0.000000 10 H 3.044841 2.863240 3.947695 1.076365 0.000000 11 C 1.562448 2.171286 2.169922 1.508326 2.204225 12 H 2.169915 2.517611 2.433835 2.139768 2.429569 13 H 2.171313 3.055649 2.517669 2.141908 3.048640 14 C 3.351375 3.680788 4.312433 1.315830 2.073114 15 H 3.499476 4.080720 4.347003 2.090262 3.040209 16 H 4.262036 4.414388 5.276013 2.092884 2.418966 11 12 13 14 15 11 C 0.000000 12 H 1.084962 0.000000 13 H 1.084156 1.752322 0.000000 14 C 2.496039 3.313148 2.678084 0.000000 15 H 2.747356 3.690577 2.527269 1.072557 0.000000 16 H 3.480504 4.200507 3.739336 1.074170 1.823230 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7890687 3.0426187 2.1093822 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4783309594 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.687545947 A.U. after 9 cycles Convg = 0.3116D-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 0.000815575 -0.000715914 -0.000066346 2 1 0.000012298 -0.000095411 0.000022165 3 6 0.004470010 -0.000049518 0.000241413 4 1 0.000232139 -0.000389048 -0.000072984 5 1 0.000259399 0.000069225 -0.000326651 6 6 -0.000160389 0.000926572 -0.001103305 7 1 -0.000150082 0.000179374 0.000016392 8 1 -0.000061996 0.000064565 -0.000230766 9 6 -0.000806852 -0.000722824 0.000060374 10 1 -0.000006309 -0.000087237 -0.000015097 11 6 0.000158568 0.000930405 0.001101876 12 1 0.000061902 0.000065328 0.000231213 13 1 0.000150687 0.000179233 -0.000015213 14 6 -0.004528436 -0.000050002 -0.000303101 15 1 -0.000203330 0.000080374 0.000392168 16 1 -0.000243185 -0.000385122 0.000067863 ------------------------------------------------------------------- Cartesian Forces: Max 0.004528436 RMS 0.001002726 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000068082 Magnitude of corrector gradient = 0.0062861360 Magnitude of analytic gradient = 0.0069470877 Magnitude of difference = 0.0022370984 Angle between gradients (degrees)= 18.6119 Pt 46 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15657 NET REACTION COORDINATE UP TO THIS POINT = 7.22576 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.498900 0.005660 0.282492 2 1 0 1.936677 -0.124183 1.257287 3 6 0 1.596301 1.167793 -0.328474 4 1 0 2.108447 2.000612 0.113727 5 1 0 1.157166 1.337075 -1.293261 6 6 0 0.735853 -1.175437 -0.262145 7 1 0 0.723226 -1.150177 -1.345705 8 1 0 1.213040 -2.100821 0.042677 9 6 0 -1.498753 0.009193 -0.282506 10 1 0 -1.936486 -0.119289 -1.257497 11 6 0 -0.738589 -1.173758 0.262121 12 1 0 -1.217969 -2.097977 -0.042794 13 1 0 -0.725924 -1.148586 1.345662 14 6 0 -1.593752 1.171407 0.328505 15 1 0 -1.153807 1.339497 1.293581 16 1 0 -2.103961 2.005532 -0.113654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076445 0.000000 3 C 1.316556 2.073571 0.000000 4 H 2.092811 2.419088 1.073043 0.000000 5 H 2.091040 3.041088 1.073457 1.823412 0.000000 6 C 1.507933 2.203585 2.497098 3.480313 2.748349 7 H 2.142114 3.049704 2.677686 3.738481 2.525366 8 H 2.139273 2.430232 3.311870 4.198637 3.688764 9 C 3.050436 3.767085 3.305120 4.139400 3.136686 10 H 3.766836 4.617960 3.873015 4.768198 3.419496 11 C 2.529388 3.041219 3.359073 4.266645 3.509613 12 H 3.451446 3.941810 4.320530 5.280906 4.359418 13 H 2.722583 2.854235 3.682536 4.412343 4.085151 14 C 3.305387 3.873645 3.257004 3.799999 3.197675 15 H 3.136603 3.419761 3.197442 3.531491 3.468769 16 H 4.139689 4.768849 3.799985 4.218543 3.531750 6 7 8 9 10 6 C 0.000000 7 H 1.083928 0.000000 8 H 1.084878 1.752497 0.000000 9 C 2.529273 2.722447 3.451336 0.000000 10 H 3.040981 2.853871 3.941629 1.076441 0.000000 11 C 1.564875 2.173146 2.171740 1.507926 2.203656 12 H 2.171777 2.522725 2.432513 2.139268 2.430428 13 H 2.173144 3.056713 2.522718 2.142113 3.049812 14 C 3.359108 3.682543 4.320562 1.316473 2.073347 15 H 3.509414 4.085041 4.359187 2.091111 3.041158 16 H 4.266750 4.412418 5.281010 2.092882 2.418944 11 12 13 14 15 11 C 0.000000 12 H 1.084877 0.000000 13 H 1.083908 1.752501 0.000000 14 C 2.497101 3.311790 2.677705 0.000000 15 H 2.748230 3.688664 2.525144 1.073861 0.000000 16 H 3.480421 4.198665 3.738589 1.073118 1.823926 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7995992 3.0146763 2.0989120 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2300078696 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.687854504 A.U. after 9 cycles Convg = 0.5038D-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 0.001276839 0.000160826 -0.000588990 2 1 -0.000083018 -0.000056557 0.000015354 3 6 0.002931650 -0.001333451 0.000093428 4 1 0.000759452 0.000169442 0.000186028 5 1 0.000621307 -0.000024331 0.000067096 6 6 -0.001339309 0.000864034 -0.000435480 7 1 -0.000137610 0.000186993 -0.000092051 8 1 -0.000043361 0.000014083 -0.000216712 9 6 -0.001309923 0.000103145 0.000514233 10 1 0.000070216 -0.000096830 -0.000015984 11 6 0.001358101 0.000896236 0.000408231 12 1 0.000048506 0.000014773 0.000214998 13 1 0.000134104 0.000189244 0.000104297 14 6 -0.002778027 -0.001175338 0.000216565 15 1 -0.000785946 -0.000038692 -0.000318499 16 1 -0.000722981 0.000126423 -0.000152515 ------------------------------------------------------------------- Cartesian Forces: Max 0.002931650 RMS 0.000811751 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.499190 0.005787 0.282230 2 1 0 1.936472 -0.123858 1.257197 3 6 0 1.595530 1.167414 -0.328163 4 1 0 2.111211 2.000035 0.113315 5 1 0 1.158583 1.336752 -1.293317 6 6 0 0.734592 -1.175186 -0.261591 7 1 0 0.722561 -1.149980 -1.345380 8 1 0 1.212141 -2.100645 0.042799 9 6 0 -1.499034 0.009307 -0.282342 10 1 0 -1.936157 -0.119234 -1.257550 11 6 0 -0.737312 -1.173467 0.261568 12 1 0 -1.216999 -2.097802 -0.042873 13 1 0 -0.725296 -1.148286 1.345370 14 6 0 -1.592942 1.171067 0.328305 15 1 0 -1.156521 1.339137 1.293562 16 1 0 -2.106384 2.004953 -0.113263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076375 0.000000 3 C 1.315765 2.072918 0.000000 4 H 2.092875 2.418661 1.074284 0.000000 5 H 2.090414 3.040331 1.072903 1.823748 0.000000 6 C 1.508327 2.203752 2.496682 3.481044 2.748465 7 H 2.141977 3.049576 2.677148 3.738815 2.525205 8 H 2.139341 2.430454 3.311315 4.198675 3.688329 9 C 3.050919 3.767043 3.304488 4.141668 3.138011 10 H 3.766718 4.617492 3.871955 4.769881 3.420321 11 C 2.528440 3.040079 3.357031 4.266987 3.509029 12 H 3.450864 3.940941 4.318952 5.281444 4.359262 13 H 2.722221 2.853460 3.680952 4.413123 4.084982 14 C 3.304736 3.872522 3.255352 3.801862 3.198124 15 H 3.139016 3.421737 3.198948 3.536643 3.471550 16 H 4.141647 4.770186 3.801555 4.223679 3.535396 6 7 8 9 10 6 C 0.000000 7 H 1.084148 0.000000 8 H 1.084980 1.752282 0.000000 9 C 2.528347 2.722037 3.450810 0.000000 10 H 3.039715 2.852882 3.940644 1.076397 0.000000 11 C 1.562114 2.171189 2.169767 1.508314 2.203714 12 H 2.169739 2.521267 2.430652 2.139346 2.430506 13 H 2.171248 3.055557 2.521377 2.141994 3.049643 14 C 3.357126 3.681037 4.319039 1.315824 2.073068 15 H 3.509506 4.085422 4.359710 2.090272 3.040206 16 H 4.266899 4.413008 5.281372 2.092860 2.418789 11 12 13 14 15 11 C 0.000000 12 H 1.084979 0.000000 13 H 1.084161 1.752305 0.000000 14 C 2.496677 3.311286 2.677056 0.000000 15 H 2.748441 3.688125 2.525056 1.072582 0.000000 16 H 3.480978 4.198638 3.738706 1.074230 1.823378 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8022565 3.0160691 2.0998582 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2842492113 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.687857853 A.U. after 9 cycles Convg = 0.3416D-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 0.000715637 -0.000717738 -0.000025971 2 1 0.000014990 -0.000096444 0.000027783 3 6 0.004202748 0.000078872 0.000135771 4 1 0.000148557 -0.000446261 -0.000115926 5 1 0.000283770 0.000055247 -0.000215752 6 6 -0.000165696 0.000894994 -0.001042764 7 1 -0.000129541 0.000169893 0.000002839 8 1 -0.000051831 0.000054527 -0.000209802 9 6 -0.000719589 -0.000658260 0.000064895 10 1 -0.000003704 -0.000075975 -0.000014950 11 6 0.000166959 0.000891002 0.001053324 12 1 0.000049741 0.000052940 0.000211493 13 1 0.000133401 0.000169274 -0.000012834 14 6 -0.004310035 -0.000035999 -0.000372345 15 1 -0.000158224 0.000081387 0.000422573 16 1 -0.000177183 -0.000417460 0.000091668 ------------------------------------------------------------------- Cartesian Forces: Max 0.004310035 RMS 0.000949032 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000069792 Magnitude of corrector gradient = 0.0058536336 Magnitude of analytic gradient = 0.0065750882 Magnitude of difference = 0.0022289708 Angle between gradients (degrees)= 19.5725 Pt 47 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15652 NET REACTION COORDINATE UP TO THIS POINT = 7.38228 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.501946 0.004525 0.281919 2 1 0 1.935119 -0.128405 1.258403 3 6 0 1.609683 1.166004 -0.328615 4 1 0 2.125475 1.995274 0.115794 5 1 0 1.175788 1.338252 -1.295147 6 6 0 0.734365 -1.172561 -0.265303 7 1 0 0.717736 -1.142228 -1.348752 8 1 0 1.211737 -2.099962 0.033271 9 6 0 -1.501927 0.008061 -0.281794 10 1 0 -1.935495 -0.123554 -1.258265 11 6 0 -0.737078 -1.170907 0.265250 12 1 0 -1.216718 -2.097106 -0.033447 13 1 0 -0.720301 -1.140782 1.348656 14 6 0 -1.607036 1.169637 0.328540 15 1 0 -1.171478 1.340950 1.295122 16 1 0 -2.121304 2.000117 -0.115665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076490 0.000000 3 C 1.316583 2.073651 0.000000 4 H 2.092718 2.419050 1.072954 0.000000 5 H 2.091015 3.041100 1.073368 1.823277 0.000000 6 C 1.508033 2.203123 2.497814 3.480747 2.749476 7 H 2.142222 3.050757 2.676599 3.737719 2.522988 8 H 2.138904 2.431309 3.309963 4.196747 3.686096 9 C 3.056311 3.768835 3.320412 4.155134 3.156968 10 H 3.768895 4.616849 3.885292 4.782149 3.437777 11 C 2.528863 3.035424 3.364686 4.270978 3.519911 12 H 3.450716 3.934303 4.327072 5.285840 4.372374 13 H 2.718094 2.843292 3.682841 4.410582 4.090288 14 C 3.320455 3.885411 3.283161 3.828652 3.226282 15 H 3.155916 3.436756 3.225210 3.562141 3.495591 16 H 4.155527 4.782598 3.829015 4.253085 3.563714 6 7 8 9 10 6 C 0.000000 7 H 1.084001 0.000000 8 H 1.084943 1.752506 0.000000 9 C 2.528862 2.718173 3.450651 0.000000 10 H 3.035546 2.843504 3.934377 1.076476 0.000000 11 C 1.564172 2.173087 2.171367 1.508050 2.203236 12 H 2.171466 2.526644 2.429373 2.138867 2.431405 13 H 2.172999 3.056789 2.526467 2.142229 3.050817 14 C 3.364624 3.682742 4.327000 1.316363 2.073205 15 H 3.519218 4.089666 4.371710 2.091040 3.041098 16 H 4.271197 4.410781 5.286018 2.092729 2.418685 11 12 13 14 15 11 C 0.000000 12 H 1.084951 0.000000 13 H 1.083955 1.752483 0.000000 14 C 2.497794 3.309833 2.676746 0.000000 15 H 2.749320 3.686105 2.522978 1.073936 0.000000 16 H 3.480887 4.196698 3.737953 1.073074 1.824004 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8130500 2.9886931 2.0895997 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0436018178 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.688145779 A.U. after 9 cycles Convg = 0.7721D-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 0.001168847 0.000225321 -0.000623269 2 1 -0.000093671 -0.000026150 0.000008401 3 6 0.002697858 -0.001436934 0.000214368 4 1 0.000779444 0.000207439 0.000208545 5 1 0.000520987 -0.000020761 -0.000031482 6 6 -0.001119704 0.000838204 -0.000424990 7 1 -0.000152189 0.000171208 -0.000048534 8 1 -0.000047661 0.000022215 -0.000204786 9 6 -0.001189427 0.000019161 0.000450147 10 1 0.000070512 -0.000091666 -0.000013996 11 6 0.001131307 0.000877636 0.000370840 12 1 0.000063363 0.000025343 0.000203256 13 1 0.000142100 0.000177000 0.000080149 14 6 -0.002495555 -0.001086705 0.000288826 15 1 -0.000761553 -0.000044508 -0.000319205 16 1 -0.000714659 0.000143196 -0.000158270 ------------------------------------------------------------------- Cartesian Forces: Max 0.002697858 RMS 0.000750869 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.502276 0.004648 0.281581 2 1 0 1.935092 -0.127926 1.258178 3 6 0 1.608887 1.165581 -0.328255 4 1 0 2.128626 1.994615 0.115360 5 1 0 1.176658 1.337955 -1.295242 6 6 0 0.733339 -1.172290 -0.264759 7 1 0 0.716902 -1.142110 -1.348323 8 1 0 1.210918 -2.099771 0.033434 9 6 0 -1.502176 0.008125 -0.281674 10 1 0 -1.935162 -0.123508 -1.258349 11 6 0 -0.736034 -1.170575 0.264720 12 1 0 -1.215712 -2.096937 -0.033532 13 1 0 -0.719620 -1.140446 1.348324 14 6 0 -1.606249 1.169333 0.328398 15 1 0 -1.174294 1.340580 1.295196 16 1 0 -2.123920 1.999519 -0.115238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076405 0.000000 3 C 1.315687 2.072761 0.000000 4 H 2.092824 2.418402 1.074346 0.000000 5 H 2.090479 3.040391 1.073126 1.824074 0.000000 6 C 1.508288 2.203234 2.497250 3.481466 2.749501 7 H 2.142067 3.050640 2.676120 3.738232 2.522878 8 H 2.138935 2.431583 3.309339 4.196772 3.685717 9 C 3.056795 3.768881 3.319728 4.157704 3.157834 10 H 3.768791 4.616470 3.884213 4.784130 3.438118 11 C 2.528134 3.034632 3.362722 4.271652 3.519175 12 H 3.450132 3.933584 4.325419 5.286546 4.371936 13 H 2.717720 2.842678 3.681117 4.411498 4.089838 14 C 3.319881 3.884388 3.281511 3.830897 3.226331 15 H 3.158505 3.438919 3.226812 3.567780 3.498192 16 H 4.157676 4.784127 3.830754 4.258796 3.567056 6 7 8 9 10 6 C 0.000000 7 H 1.084109 0.000000 8 H 1.084998 1.752261 0.000000 9 C 2.528081 2.717552 3.450130 0.000000 10 H 3.034479 2.842374 3.933464 1.076429 0.000000 11 C 1.561860 2.171116 2.169682 1.508262 2.203179 12 H 2.169617 2.524949 2.427555 2.138907 2.431503 13 H 2.171207 3.055406 2.525117 2.142079 3.050648 14 C 3.362842 3.681195 4.325560 1.315836 2.073015 15 H 3.519523 4.090057 4.372333 2.090326 3.040242 16 H 4.271611 4.411417 5.286532 2.092826 2.418590 11 12 13 14 15 11 C 0.000000 12 H 1.084985 0.000000 13 H 1.084147 1.752287 0.000000 14 C 2.497298 3.309386 2.676086 0.000000 15 H 2.749519 3.685615 2.522903 1.072664 0.000000 16 H 3.481392 4.196722 3.738108 1.074246 1.823544 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8158400 2.9898842 2.0904656 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0945793681 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.688148727 A.U. after 9 cycles Convg = 0.3670D-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 0.000634704 -0.000720553 0.000019513 2 1 0.000014465 -0.000098175 0.000029848 3 6 0.003933833 0.000195056 0.000017514 4 1 0.000086738 -0.000480642 -0.000146967 5 1 0.000304905 0.000042202 -0.000113857 6 6 -0.000199521 0.000853406 -0.000948825 7 1 -0.000102462 0.000163124 -0.000029041 8 1 -0.000041774 0.000043772 -0.000190113 9 6 -0.000659903 -0.000561842 0.000079174 10 1 -0.000000459 -0.000067619 -0.000015364 11 6 0.000211281 0.000843116 0.000982194 12 1 0.000032904 0.000034807 0.000191680 13 1 0.000110052 0.000160791 0.000001649 14 6 -0.004052858 -0.000058207 -0.000398264 15 1 -0.000140030 0.000076875 0.000415641 16 1 -0.000131875 -0.000426111 0.000105220 ------------------------------------------------------------------- Cartesian Forces: Max 0.004052858 RMS 0.000891113 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000063202 Magnitude of corrector gradient = 0.0054270571 Magnitude of analytic gradient = 0.0061738096 Magnitude of difference = 0.0021092535 Angle between gradients (degrees)= 19.6217 Pt 48 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15660 NET REACTION COORDINATE UP TO THIS POINT = 7.53887 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.504854 0.003434 0.281391 2 1 0 1.933071 -0.132380 1.259704 3 6 0 1.623108 1.164111 -0.328788 4 1 0 2.142627 1.989840 0.117803 5 1 0 1.194625 1.339183 -1.297198 6 6 0 0.732747 -1.169626 -0.268392 7 1 0 0.712325 -1.134215 -1.351721 8 1 0 1.210286 -2.099011 0.023950 9 6 0 -1.505062 0.006953 -0.281096 10 1 0 -1.934292 -0.127716 -1.259102 11 6 0 -0.735455 -1.167995 0.268307 12 1 0 -1.215363 -2.096161 -0.024136 13 1 0 -0.714710 -1.132912 1.351565 14 6 0 -1.620237 1.167776 0.328576 15 1 0 -1.189442 1.342216 1.296718 16 1 0 -2.138636 1.994595 -0.117658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076528 0.000000 3 C 1.316614 2.073710 0.000000 4 H 2.092683 2.419023 1.072927 0.000000 5 H 2.091030 3.041142 1.073343 1.823263 0.000000 6 C 1.508137 2.202664 2.498543 3.481254 2.750616 7 H 2.142289 3.051792 2.675485 3.736975 2.520572 8 H 2.138532 2.432517 3.307991 4.194850 3.683320 9 C 3.062026 3.770178 3.335676 4.170922 3.177359 10 H 3.770682 4.615290 3.897358 4.795954 3.455918 11 C 2.528122 3.029257 3.370172 4.275269 3.530149 12 H 3.449815 3.926489 4.333486 5.290713 4.385238 13 H 2.713488 2.832004 3.683109 4.408868 4.095455 14 C 3.335283 3.896589 3.309294 3.857377 3.255145 15 H 3.175289 3.453388 3.253371 3.593318 3.523093 16 H 4.171208 4.795826 3.858107 4.287735 3.596040 6 7 8 9 10 6 C 0.000000 7 H 1.084100 0.000000 8 H 1.085018 1.752503 0.000000 9 C 2.528298 2.713911 3.449819 0.000000 10 H 3.029882 2.833056 3.926907 1.076508 0.000000 11 C 1.563223 2.172947 2.170808 1.508192 2.202809 12 H 2.171005 2.530573 2.426127 2.138468 2.432442 13 H 2.172726 3.056826 2.530122 2.142319 3.051783 14 C 3.369919 3.682853 4.333192 1.316235 2.073078 15 H 3.528984 4.094345 4.384139 2.090942 3.041006 16 H 4.275494 4.409120 5.290835 2.092569 2.418440 11 12 13 14 15 11 C 0.000000 12 H 1.085047 0.000000 13 H 1.084024 1.752443 0.000000 14 C 2.498459 3.307811 2.675752 0.000000 15 H 2.750435 3.683445 2.520840 1.073924 0.000000 16 H 3.481359 4.194694 3.737308 1.073076 1.824014 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8270160 2.9631611 2.0804759 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8644637391 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.688417306 A.U. after 9 cycles Convg = 0.8585D-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 0.001063942 0.000306609 -0.000653056 2 1 -0.000090847 -0.000003732 0.000002176 3 6 0.002486729 -0.001515002 0.000301624 4 1 0.000768075 0.000212990 0.000214119 5 1 0.000449691 -0.000019648 -0.000087796 6 6 -0.000792567 0.000815504 -0.000458100 7 1 -0.000176601 0.000151733 0.000010866 8 1 -0.000048306 0.000035029 -0.000192216 9 6 -0.001040293 -0.000084033 0.000374269 10 1 0.000065448 -0.000082144 -0.000011089 11 6 0.000777223 0.000843646 0.000375800 12 1 0.000082098 0.000045968 0.000192062 13 1 0.000157037 0.000162568 0.000044220 14 6 -0.002319846 -0.000965575 0.000313755 15 1 -0.000697642 -0.000043756 -0.000271041 16 1 -0.000684143 0.000139843 -0.000155593 ------------------------------------------------------------------- Cartesian Forces: Max 0.002486729 RMS 0.000692261 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.505250 0.003567 0.280972 2 1 0 1.933332 -0.131788 1.259314 3 6 0 1.622297 1.163642 -0.328387 4 1 0 2.145885 1.989098 0.117395 5 1 0 1.195130 1.338884 -1.297301 6 6 0 0.732117 -1.169335 -0.267909 7 1 0 0.711259 -1.134212 -1.351181 8 1 0 1.209667 -2.098794 0.024148 9 6 0 -1.505266 0.006959 -0.281016 10 1 0 -1.934008 -0.127650 -1.259190 11 6 0 -0.734810 -1.167641 0.267856 12 1 0 -1.214379 -2.095996 -0.024255 13 1 0 -0.713971 -1.132588 1.351200 14 6 0 -1.619548 1.167527 0.328493 15 1 0 -1.192107 1.341857 1.296909 16 1 0 -2.141288 1.994008 -0.117228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076442 0.000000 3 C 1.315596 2.072601 0.000000 4 H 2.092726 2.418122 1.074357 0.000000 5 H 2.090500 3.040411 1.073301 1.824301 0.000000 6 C 1.508211 2.202686 2.497770 3.481794 2.750489 7 H 2.142169 3.051720 2.675113 3.737637 2.520563 8 H 2.138516 2.432784 3.307270 4.194766 3.682943 9 C 3.062524 3.770388 3.334938 4.173549 3.177893 10 H 3.770651 4.615105 3.896297 4.798033 3.455963 11 C 2.527799 3.029020 3.368433 4.276218 3.529455 12 H 3.449306 3.926034 4.331797 5.291449 4.384607 13 H 2.713149 2.831653 3.681282 4.409759 4.094802 14 C 3.334880 3.895845 3.307728 3.859796 3.254994 15 H 3.177874 3.455635 3.254876 3.598939 3.525456 16 H 4.173447 4.797542 3.859879 4.293591 3.599090 6 7 8 9 10 6 C 0.000000 7 H 1.084042 0.000000 8 H 1.085010 1.752244 0.000000 9 C 2.527790 2.713026 3.449375 0.000000 10 H 3.029186 2.831796 3.926201 1.076458 0.000000 11 C 1.561705 2.171063 2.169662 1.508161 2.202618 12 H 2.169543 2.528605 2.424531 2.138448 2.432553 13 H 2.171183 3.055184 2.528835 2.142159 3.051643 14 C 3.368523 3.681300 4.331968 1.315858 2.072946 15 H 3.529502 4.094644 4.384806 2.090424 3.040314 16 H 4.276202 4.409697 5.291495 2.092776 2.418361 11 12 13 14 15 11 C 0.000000 12 H 1.084969 0.000000 13 H 1.084111 1.752267 0.000000 14 C 2.497889 3.307443 2.675169 0.000000 15 H 2.750573 3.683043 2.520802 1.072813 0.000000 16 H 3.481737 4.194751 3.737528 1.074220 1.823740 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8298702 2.9640030 2.0811799 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9089989363 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.688419525 A.U. after 9 cycles Convg = 0.3682D-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 0.000575487 -0.000731828 0.000071378 2 1 0.000010253 -0.000098742 0.000028270 3 6 0.003677291 0.000297383 -0.000096427 4 1 0.000046996 -0.000486416 -0.000161501 5 1 0.000311495 0.000032693 -0.000042529 6 6 -0.000274976 0.000802126 -0.000823220 7 1 -0.000067477 0.000159481 -0.000078388 8 1 -0.000029393 0.000029391 -0.000171807 9 6 -0.000629958 -0.000440480 0.000099069 10 1 0.000002567 -0.000062781 -0.000018063 11 6 0.000307351 0.000790513 0.000889234 12 1 0.000007421 0.000006227 0.000171057 13 1 0.000078544 0.000153498 0.000029636 14 6 -0.003761878 -0.000105717 -0.000369643 15 1 -0.000149766 0.000066356 0.000364494 16 1 -0.000103957 -0.000411705 0.000108441 ------------------------------------------------------------------- Cartesian Forces: Max 0.003761878 RMS 0.000831138 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000052162 Magnitude of corrector gradient = 0.0050188064 Magnitude of analytic gradient = 0.0057582921 Magnitude of difference = 0.0019429594 Angle between gradients (degrees)= 19.2398 Pt 49 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15669 NET REACTION COORDINATE UP TO THIS POINT = 7.69556 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.507617 0.002399 0.280917 2 1 0 1.930587 -0.136113 1.261167 3 6 0 1.636608 1.162121 -0.329013 4 1 0 2.159899 1.984286 0.119743 5 1 0 1.213614 1.339913 -1.299378 6 6 0 0.730986 -1.166652 -0.271385 7 1 0 0.707031 -1.126173 -1.354591 8 1 0 1.208725 -2.097975 0.014758 9 6 0 -1.508149 0.005886 -0.280437 10 1 0 -1.932884 -0.131741 -1.260029 11 6 0 -0.733729 -1.165040 0.271275 12 1 0 -1.213967 -2.095151 -0.014881 13 1 0 -0.709221 -1.124987 1.354378 14 6 0 -1.633369 1.165833 0.328639 15 1 0 -1.207644 1.343273 1.298397 16 1 0 -2.155850 1.988994 -0.119618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076559 0.000000 3 C 1.316666 2.073766 0.000000 4 H 2.092684 2.418993 1.072927 0.000000 5 H 2.091103 3.041232 1.073378 1.823342 0.000000 6 C 1.508268 2.202219 2.499331 3.481836 2.751829 7 H 2.142312 3.052785 2.674362 3.736234 2.518185 8 H 2.138164 2.433828 3.305977 4.192924 3.680495 9 C 3.067569 3.771156 3.350931 4.186740 3.197791 10 H 3.772209 4.613335 3.909238 4.809596 3.473869 11 C 2.527180 3.022773 3.375577 4.279521 3.540322 12 H 3.448801 3.918462 4.339847 5.295555 4.398039 13 H 2.708817 2.820487 3.683420 4.407239 4.100664 14 C 3.349873 3.907230 3.335456 3.886179 3.284213 15 H 3.194660 3.469648 3.281927 3.624979 3.551188 16 H 4.186644 4.808494 3.887197 4.322385 3.628558 6 7 8 9 10 6 C 0.000000 7 H 1.084227 0.000000 8 H 1.085115 1.752487 0.000000 9 C 2.527579 2.709685 3.448881 0.000000 10 H 3.024015 2.822586 3.919294 1.076542 0.000000 11 C 1.562009 2.172727 2.170092 1.508370 2.202401 12 H 2.170426 2.534556 2.422876 2.138088 2.433560 13 H 2.172335 3.056843 2.533734 2.142377 3.052706 14 C 3.375010 3.682937 4.339177 1.316104 2.072987 15 H 3.538676 4.099084 4.396448 2.090843 3.040918 16 H 4.279598 4.407439 5.295445 2.092390 2.418216 11 12 13 14 15 11 C 0.000000 12 H 1.085182 0.000000 13 H 1.084120 1.752386 0.000000 14 C 2.499122 3.305740 2.674704 0.000000 15 H 2.751583 3.680692 2.518703 1.073851 0.000000 16 H 3.481832 4.192654 3.736613 1.073087 1.823957 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8414179 2.9380506 2.0715146 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.6913170197 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.688669134 A.U. after 9 cycles Convg = 0.8610D-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 0.000967137 0.000413891 -0.000694029 2 1 -0.000076415 0.000013311 -0.000002895 3 6 0.002264761 -0.001603894 0.000366739 4 1 0.000742259 0.000205119 0.000210367 5 1 0.000410888 -0.000024815 -0.000105370 6 6 -0.000339998 0.000797175 -0.000537245 7 1 -0.000214109 0.000127604 0.000087344 8 1 -0.000053644 0.000060020 -0.000179862 9 6 -0.000865856 -0.000196834 0.000300895 10 1 0.000058136 -0.000066609 -0.000005823 11 6 0.000274684 0.000793822 0.000425713 12 1 0.000114599 0.000086199 0.000181864 13 1 0.000182823 0.000145262 -0.000006700 14 6 -0.002207524 -0.000844954 0.000300135 15 1 -0.000607598 -0.000039681 -0.000189708 16 1 -0.000650144 0.000134385 -0.000151426 ------------------------------------------------------------------- Cartesian Forces: Max 0.002264761 RMS 0.000642685 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.508118 0.002554 0.280403 2 1 0 1.931255 -0.135430 1.260575 3 6 0 1.635748 1.161588 -0.328568 4 1 0 2.163142 1.983448 0.119365 5 1 0 1.213992 1.339541 -1.299487 6 6 0 0.730951 -1.166322 -0.271014 7 1 0 0.705635 -1.126318 -1.353925 8 1 0 1.208373 -2.097711 0.015001 9 6 0 -1.508304 0.005825 -0.280379 10 1 0 -1.932692 -0.131614 -1.260084 11 6 0 -0.733688 -1.164670 0.270956 12 1 0 -1.213000 -2.094974 -0.015099 13 1 0 -0.708384 -1.124733 1.353974 14 6 0 -1.632810 1.165648 0.328605 15 1 0 -1.210028 1.342926 1.298733 16 1 0 -2.158563 1.988426 -0.119189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076486 0.000000 3 C 1.315483 2.072427 0.000000 4 H 2.092590 2.417804 1.074357 0.000000 5 H 2.090478 3.040382 1.073419 1.824457 0.000000 6 C 1.508085 2.202097 2.498227 3.482043 2.751443 7 H 2.142278 3.052804 2.674131 3.737052 2.518303 8 H 2.138083 2.434042 3.305105 4.192653 3.680029 9 C 3.068108 3.771612 3.350100 4.189308 3.198167 10 H 3.772304 4.613439 3.908179 4.811677 3.473827 11 C 2.527488 3.023343 3.374186 4.280801 3.539890 12 H 3.448395 3.918353 4.338067 5.296220 4.397253 13 H 2.708545 2.820485 3.681463 4.408029 4.099882 14 C 3.349708 3.906908 3.333972 3.888680 3.284084 15 H 3.197173 3.471981 3.283205 3.630352 3.553397 16 H 4.189023 4.810522 3.888997 4.328287 3.631567 6 7 8 9 10 6 C 0.000000 7 H 1.083945 0.000000 8 H 1.084998 1.752230 0.000000 9 C 2.527504 2.708463 3.448542 0.000000 10 H 3.023884 2.821173 3.918886 1.076483 0.000000 11 C 1.561698 2.171028 2.169719 1.507998 2.202021 12 H 2.169523 2.532175 2.421561 2.137975 2.433665 13 H 2.171175 3.054860 2.532487 2.142229 3.052624 14 C 3.374166 3.681351 4.338223 1.315885 2.072861 15 H 3.539468 4.099210 4.397114 2.090551 3.040404 16 H 4.280744 4.407928 5.296298 2.092731 2.418104 11 12 13 14 15 11 C 0.000000 12 H 1.084911 0.000000 13 H 1.084050 1.752245 0.000000 14 C 2.498425 3.305455 2.674283 0.000000 15 H 2.751593 3.680397 2.518738 1.072996 0.000000 16 H 3.482024 4.192741 3.736975 1.074196 1.823976 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8443737 2.9384021 2.0719893 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7271649039 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.688670651 A.U. after 8 cycles Convg = 0.9278D-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 0.000534878 -0.000762069 0.000136352 2 1 0.000003003 -0.000098034 0.000023437 3 6 0.003459621 0.000414758 -0.000196464 4 1 0.000007939 -0.000482623 -0.000169654 5 1 0.000299274 0.000028063 -0.000006206 6 6 -0.000427233 0.000747319 -0.000668824 7 1 -0.000019263 0.000158729 -0.000147010 8 1 -0.000007813 0.000003504 -0.000152415 9 6 -0.000627631 -0.000296372 0.000121138 10 1 0.000005293 -0.000060840 -0.000023280 11 6 0.000493113 0.000742547 0.000777041 12 1 -0.000035580 -0.000043601 0.000146698 13 1 0.000033848 0.000146696 0.000073764 14 6 -0.003475014 -0.000155967 -0.000313875 15 1 -0.000172743 0.000053656 0.000287062 16 1 -0.000071691 -0.000395768 0.000112235 ------------------------------------------------------------------- Cartesian Forces: Max 0.003475014 RMS 0.000778969 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000048677 Magnitude of corrector gradient = 0.0046533149 Magnitude of analytic gradient = 0.0053968573 Magnitude of difference = 0.0019297954 Angle between gradients (degrees)= 20.4691 Pt 50 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15673 NET REACTION COORDINATE UP TO THIS POINT = 7.85229 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 2 Maximum number of steps reached. 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 -0.00031 0.15721 3 -0.00122 0.31436 4 -0.00269 0.47153 5 -0.00464 0.62869 6 -0.00699 0.78586 7 -0.00964 0.94303 8 -0.01250 1.10020 9 -0.01551 1.25736 10 -0.01858 1.41453 11 -0.02166 1.57169 12 -0.02470 1.72886 13 -0.02767 1.88602 14 -0.03053 2.04318 15 -0.03325 2.20033 16 -0.03582 2.35748 17 -0.03823 2.51461 18 -0.04047 2.67174 19 -0.04256 2.82887 20 -0.04450 2.98599 21 -0.04630 3.14311 22 -0.04799 3.30024 23 -0.04956 3.45739 24 -0.05103 3.61454 25 -0.05241 3.77171 26 -0.05370 3.92888 27 -0.05492 4.08605 28 -0.05606 4.24323 29 -0.05713 4.40040 30 -0.05814 4.55758 31 -0.05908 4.71476 32 -0.05997 4.87194 33 -0.06080 5.02912 34 -0.06158 5.18630 35 -0.06231 5.34348 36 -0.06300 5.50064 37 -0.06364 5.65771 38 -0.06424 5.81428 39 -0.06481 5.97116 40 -0.06534 6.12811 41 -0.06584 6.28508 42 -0.06630 6.44204 43 -0.06674 6.59895 44 -0.06715 6.75579 45 -0.06753 6.91254 46 -0.06789 7.06919 47 -0.06823 7.22576 48 -0.06854 7.38228 49 -0.06883 7.53887 50 -0.06910 7.69556 51 -0.06935 7.85229 -------------------------------------------------------------------------- Total number of points: 50 Total number of gradient calculations: 65 Total number of Hessian calculations: 1 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.508118 0.002554 0.280403 2 1 0 1.931255 -0.135430 1.260575 3 6 0 1.635748 1.161588 -0.328568 4 1 0 2.163142 1.983448 0.119365 5 1 0 1.213992 1.339541 -1.299487 6 6 0 0.730951 -1.166322 -0.271014 7 1 0 0.705635 -1.126318 -1.353925 8 1 0 1.208373 -2.097711 0.015001 9 6 0 -1.508304 0.005825 -0.280379 10 1 0 -1.932692 -0.131614 -1.260084 11 6 0 -0.733688 -1.164670 0.270956 12 1 0 -1.213000 -2.094974 -0.015099 13 1 0 -0.708384 -1.124733 1.353974 14 6 0 -1.632810 1.165648 0.328605 15 1 0 -1.210028 1.342926 1.298733 16 1 0 -2.158563 1.988426 -0.119189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076486 0.000000 3 C 1.315483 2.072427 0.000000 4 H 2.092590 2.417804 1.074357 0.000000 5 H 2.090478 3.040382 1.073419 1.824457 0.000000 6 C 1.508085 2.202097 2.498227 3.482043 2.751443 7 H 2.142278 3.052804 2.674131 3.737052 2.518303 8 H 2.138083 2.434042 3.305105 4.192653 3.680029 9 C 3.068108 3.771612 3.350100 4.189308 3.198167 10 H 3.772304 4.613439 3.908179 4.811677 3.473827 11 C 2.527488 3.023343 3.374186 4.280801 3.539890 12 H 3.448395 3.918353 4.338067 5.296220 4.397253 13 H 2.708545 2.820485 3.681463 4.408029 4.099882 14 C 3.349708 3.906908 3.333972 3.888680 3.284084 15 H 3.197173 3.471981 3.283205 3.630352 3.553397 16 H 4.189023 4.810522 3.888997 4.328287 3.631567 6 7 8 9 10 6 C 0.000000 7 H 1.083945 0.000000 8 H 1.084998 1.752230 0.000000 9 C 2.527504 2.708463 3.448542 0.000000 10 H 3.023884 2.821173 3.918886 1.076483 0.000000 11 C 1.561698 2.171028 2.169719 1.507998 2.202021 12 H 2.169523 2.532175 2.421561 2.137975 2.433665 13 H 2.171175 3.054860 2.532487 2.142229 3.052624 14 C 3.374166 3.681351 4.338223 1.315885 2.072861 15 H 3.539468 4.099210 4.397114 2.090551 3.040404 16 H 4.280744 4.407928 5.296298 2.092731 2.418104 11 12 13 14 15 11 C 0.000000 12 H 1.084911 0.000000 13 H 1.084050 1.752245 0.000000 14 C 2.498425 3.305455 2.674283 0.000000 15 H 2.751593 3.680397 2.518738 1.072996 0.000000 16 H 3.482024 4.192741 3.736975 1.074196 1.823976 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8443737 2.9384021 2.0719893 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16699 -11.16692 -11.16562 -11.16545 -11.15307 Alpha occ. eigenvalues -- -11.15287 -1.09846 -1.04295 -0.97393 -0.86564 Alpha occ. eigenvalues -- -0.75489 -0.74992 -0.65461 -0.63505 -0.60130 Alpha occ. eigenvalues -- -0.57755 -0.55825 -0.51431 -0.51096 -0.46691 Alpha occ. eigenvalues -- -0.46495 -0.35889 -0.35214 Alpha virt. eigenvalues -- 0.19026 0.19141 0.29220 0.29393 0.30720 Alpha virt. eigenvalues -- 0.33078 0.33301 0.35507 0.36638 0.37862 Alpha virt. eigenvalues -- 0.38602 0.38656 0.44100 0.50757 0.52570 Alpha virt. eigenvalues -- 0.59132 0.60563 0.86120 0.87011 0.92862 Alpha virt. eigenvalues -- 0.92969 0.96401 1.02424 1.04664 1.05263 Alpha virt. eigenvalues -- 1.07307 1.09099 1.12019 1.12736 1.18589 Alpha virt. eigenvalues -- 1.20332 1.20345 1.29570 1.31028 1.34809 Alpha virt. eigenvalues -- 1.34851 1.37083 1.39679 1.40511 1.44809 Alpha virt. eigenvalues -- 1.45511 1.53827 1.58377 1.62534 1.67323 Alpha virt. eigenvalues -- 1.74690 1.78916 1.97695 2.13507 2.35535 Alpha virt. eigenvalues -- 2.51292 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.291300 0.401257 0.539533 -0.051170 -0.053684 0.278545 2 H 0.401257 0.461147 -0.042118 -0.002196 0.002307 -0.039335 3 C 0.539533 -0.042118 5.188624 0.395737 0.399549 -0.085394 4 H -0.051170 -0.002196 0.395737 0.471019 -0.021779 0.002569 5 H -0.053684 0.002307 0.399549 -0.021779 0.465075 -0.002208 6 C 0.278545 -0.039335 -0.085394 0.002569 -0.002208 5.452717 7 H -0.047773 0.002139 0.000788 0.000029 0.001968 0.391596 8 H -0.044509 -0.001732 0.002425 -0.000055 0.000043 0.387530 9 C -0.006525 0.000074 -0.000821 0.000029 0.000859 -0.093879 10 H 0.000074 0.000003 -0.000021 0.000000 0.000053 0.000822 11 C -0.093887 0.000819 -0.000040 -0.000063 -0.000049 0.242442 12 H 0.003883 -0.000043 -0.000041 0.000001 0.000001 -0.041884 13 H -0.001972 0.001004 0.000319 -0.000001 0.000021 -0.042150 14 C -0.000831 -0.000021 -0.000451 0.000158 0.000631 -0.000041 15 H 0.000861 0.000053 0.000633 0.000013 0.000023 -0.000050 16 H 0.000029 0.000000 0.000158 -0.000001 0.000013 -0.000062 7 8 9 10 11 12 1 C -0.047773 -0.044509 -0.006525 0.000074 -0.093887 0.003883 2 H 0.002139 -0.001732 0.000074 0.000003 0.000819 -0.000043 3 C 0.000788 0.002425 -0.000821 -0.000021 -0.000040 -0.000041 4 H 0.000029 -0.000055 0.000029 0.000000 -0.000063 0.000001 5 H 0.001968 0.000043 0.000859 0.000053 -0.000049 0.000001 6 C 0.391596 0.387530 -0.093879 0.000822 0.242442 -0.041884 7 H 0.496823 -0.023607 -0.001968 0.001001 -0.042165 -0.000792 8 H -0.023607 0.503282 0.003882 -0.000043 -0.041868 -0.001490 9 C -0.001968 0.003882 5.291255 0.401248 0.278434 -0.044508 10 H 0.001001 -0.000043 0.401248 0.461110 -0.039356 -0.001734 11 C -0.042165 -0.041868 0.278434 -0.039356 5.452880 0.387540 12 H -0.000792 -0.001490 -0.044508 -0.001734 0.387540 0.503250 13 H 0.002879 -0.000792 -0.047773 0.002140 0.391600 -0.023604 14 C 0.000320 -0.000041 0.539650 -0.042067 -0.085376 0.002426 15 H 0.000021 0.000001 -0.053639 0.002304 -0.002199 0.000043 16 H -0.000001 0.000001 -0.051141 -0.002191 0.002568 -0.000055 13 14 15 16 1 C -0.001972 -0.000831 0.000861 0.000029 2 H 0.001004 -0.000021 0.000053 0.000000 3 C 0.000319 -0.000451 0.000633 0.000158 4 H -0.000001 0.000158 0.000013 -0.000001 5 H 0.000021 0.000631 0.000023 0.000013 6 C -0.042150 -0.000041 -0.000050 -0.000062 7 H 0.002879 0.000320 0.000021 -0.000001 8 H -0.000792 -0.000041 0.000001 0.000001 9 C -0.047773 0.539650 -0.053639 -0.051141 10 H 0.002140 -0.042067 0.002304 -0.002191 11 C 0.391600 -0.085376 -0.002199 0.002568 12 H -0.023604 0.002426 0.000043 -0.000055 13 H 0.496835 0.000777 0.001964 0.000029 14 C 0.000777 5.188552 0.399544 0.395708 15 H 0.001964 0.399544 0.464956 -0.021795 16 H 0.000029 0.395708 -0.021795 0.471011 Mulliken atomic charges: 1 1 C -0.215130 2 H 0.216641 3 C -0.398880 4 H 0.205709 5 H 0.207176 6 C -0.451218 7 H 0.218742 8 H 0.216974 9 C -0.215179 10 H 0.216657 11 C -0.451280 12 H 0.217008 13 H 0.218724 14 C -0.398938 15 H 0.207266 16 H 0.205728 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001511 3 C 0.014006 6 C -0.015502 9 C 0.001478 11 C -0.015548 14 C 0.014056 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.490678 2 H 0.487876 3 C -0.864130 4 H 0.581386 5 H 0.328705 6 C -0.937689 7 H 0.387406 8 H 0.507177 9 C -0.491205 10 H 0.488120 11 C -0.937699 12 H 0.507168 13 H 0.387431 14 C -0.863924 15 H 0.328654 16 H 0.581403 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.002802 2 H 0.000000 3 C 0.045961 4 H 0.000000 5 H 0.000000 6 C -0.043105 7 H 0.000000 8 H 0.000000 9 C -0.003085 10 H 0.000000 11 C -0.043101 12 H 0.000000 13 H 0.000000 14 C 0.046132 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 651.5153 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= -0.2594 Z= 0.0001 Tot= 0.2594 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.0568 YY= -36.9711 ZZ= -37.3376 XY= 0.0069 XZ= 2.3082 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2683 YY= 1.8174 ZZ= 1.4509 XY= 0.0069 XZ= 2.3082 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0023 YYY= 1.7905 ZZZ= 0.0009 XYY= -0.0043 XXY= 2.6397 XXZ= -0.0061 XZZ= 0.0027 YZZ= 0.4820 YYZ= 0.0031 XYZ= -0.4557 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -534.3996 YYYY= -298.0170 ZZZZ= -91.4663 XXXY= 0.1911 XXXZ= 29.0164 YYYX= 0.0661 YYYZ= -0.0151 ZZZX= 12.3103 ZZZY= -0.0186 XXYY= -121.3763 XXZZ= -96.8542 YYZZ= -67.4381 XXYZ= -0.0204 YYXZ= 5.1373 ZZXY= 0.0355 N-N= 2.237271649039D+02 E-N=-9.858210710067D+02 KE= 2.312926332706D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 34.040 0.034 61.572 5.136 0.000 46.362 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000534878 -0.000762069 0.000136352 2 1 0.000003003 -0.000098034 0.000023437 3 6 0.003459621 0.000414758 -0.000196464 4 1 0.000007939 -0.000482623 -0.000169654 5 1 0.000299274 0.000028063 -0.000006206 6 6 -0.000427233 0.000747319 -0.000668824 7 1 -0.000019263 0.000158729 -0.000147010 8 1 -0.000007813 0.000003504 -0.000152415 9 6 -0.000627631 -0.000296372 0.000121138 10 1 0.000005293 -0.000060840 -0.000023280 11 6 0.000493113 0.000742547 0.000777041 12 1 -0.000035580 -0.000043601 0.000146698 13 1 0.000033848 0.000146696 0.000073764 14 6 -0.003475014 -0.000155967 -0.000313875 15 1 -0.000172743 0.000053656 0.000287062 16 1 -0.000071691 -0.000395768 0.000112235 ------------------------------------------------------------------- Cartesian Forces: Max 0.003475014 RMS 0.000778969 This type of calculation cannot be archived. Once you get people laughing, they're listening and you can tell them almost anything. -- Herb Gardner Job cpu time: 0 days 0 hours 9 minutes 44.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 21 15:51:16 2011.