Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/34590/Gau-4006.inp -scrdir=/home/scan-user-1/run/34590/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 4007. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 15-Dec-2010 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.4896529.cx1/rwf ---------------------------------------------------------------------- # irc=(forward,maxpoints=150,recalc=3,calcfc) rhf/3-21g geom=connectiv ity ---------------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=150,44=3,57=2,71=3/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=150,44=3,71=3/23(3); 2/29=1/2; 7/9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 7/10=1,18=20,25=1/1,2,3,16; 1/18=10,22=1,42=150,44=3,71=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; -------- TSOptIRC -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.97945 1.20463 0.25664 C 1.41259 -0.00232 -0.27766 C 0.97507 -1.20771 0.25683 H 0.82557 1.27701 1.31734 H 1.30463 2.12354 -0.19901 H 1.80432 -0.00313 -1.27967 H 1.29721 -2.12787 -0.19838 H 0.82081 -1.27912 1.31751 C -0.97916 -1.20456 -0.25681 C -1.41266 0.00226 0.27768 C -0.97534 1.20771 -0.25663 H -0.82498 -1.2766 -1.31747 H -1.30433 -2.12363 0.19848 H -1.80457 0.00274 1.27961 H -1.2975 2.12787 0.19864 H -0.82088 1.27917 -1.3173 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 = 150 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Every 3 predictor steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.979453 1.204628 0.256644 2 6 0 1.412592 -0.002325 -0.277664 3 6 0 0.975068 -1.207707 0.256834 4 1 0 0.825567 1.277006 1.317336 5 1 0 1.304632 2.123540 -0.199006 6 1 0 1.804322 -0.003135 -1.279666 7 1 0 1.297208 -2.127873 -0.198376 8 1 0 0.820806 -1.279125 1.317507 9 6 0 -0.979156 -1.204559 -0.256814 10 6 0 -1.412662 0.002257 0.277676 11 6 0 -0.975341 1.207713 -0.256634 12 1 0 -0.824976 -1.276604 -1.317472 13 1 0 -1.304334 -2.123630 0.198481 14 1 0 -1.804574 0.002737 1.279612 15 1 0 -1.297497 2.127873 0.198636 16 1 0 -0.820879 1.279169 -1.317299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389183 0.000000 3 C 2.412339 1.389266 0.000000 4 H 1.074238 2.127277 2.705700 0.000000 5 H 1.075992 2.130058 3.378404 1.801504 0.000000 6 H 2.121166 1.075853 2.121200 3.056327 2.437266 7 H 3.378398 2.130154 1.075963 3.756731 4.251420 8 H 2.705481 2.127205 1.074209 2.556135 3.756598 9 C 3.147058 2.676988 2.020602 3.448643 4.036741 10 C 2.677378 2.879320 2.676882 2.777687 3.480051 11 C 2.021060 2.677099 3.146744 2.392792 2.457710 12 H 3.448234 2.776995 2.392351 4.023360 4.164995 13 H 4.036876 3.479704 2.457232 4.165650 5.000316 14 H 3.200283 3.574254 3.199634 2.922811 4.043671 15 H 2.457691 3.479825 4.036586 2.546147 2.632339 16 H 2.392499 2.776952 3.447879 3.106782 2.545847 6 7 8 9 10 6 H 0.000000 7 H 2.437389 0.000000 8 H 3.056266 1.801454 0.000000 9 C 3.199594 2.457185 2.392470 0.000000 10 C 3.574120 3.479580 2.776970 1.389249 0.000000 11 C 3.199887 4.036584 3.447960 2.412276 1.389195 12 H 2.921706 2.545722 3.106722 1.074223 2.127289 13 H 4.042915 2.631641 2.545904 1.075977 2.130118 14 H 4.424259 4.042895 2.921853 2.121199 1.075858 15 H 4.043247 5.000148 4.164938 3.378443 2.130200 16 H 2.921883 4.164879 4.022711 2.705289 2.127125 11 12 13 14 15 11 C 0.000000 12 H 2.705517 0.000000 13 H 3.378345 1.801485 0.000000 14 H 2.121237 3.056332 2.437319 0.000000 15 H 1.075987 3.756637 4.251509 2.437589 0.000000 16 H 1.074232 2.555777 3.756377 3.056286 1.801533 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5908740 4.0326874 2.4712972 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7514343767 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.619322431 A.U. after 10 cycles Convg = 0.5921D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 6.98D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 3.77D-03 1.73D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.82D-05 2.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 2.71D-07 9.30D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.31D-09 6.99D-06. 4 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 7.13D-12 5.36D-07. Inverted reduced A of dimension 229 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16991 -11.16970 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10052 -1.03229 -0.95519 -0.87206 Alpha occ. eigenvalues -- -0.76458 -0.74764 -0.65470 -0.63085 -0.60682 Alpha occ. eigenvalues -- -0.57224 -0.52887 -0.50791 -0.50752 -0.50301 Alpha occ. eigenvalues -- -0.47900 -0.33703 -0.28111 Alpha virt. eigenvalues -- 0.14419 0.20666 0.28003 0.28799 0.30973 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34106 0.37756 0.38024 Alpha virt. eigenvalues -- 0.38457 0.38824 0.41868 0.53030 0.53984 Alpha virt. eigenvalues -- 0.57311 0.57360 0.88002 0.88838 0.89365 Alpha virt. eigenvalues -- 0.93598 0.97947 0.98266 1.06961 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09166 1.12132 1.14689 1.20025 Alpha virt. eigenvalues -- 1.26119 1.28956 1.29578 1.31545 1.33178 Alpha virt. eigenvalues -- 1.34294 1.38373 1.40627 1.41955 1.43381 Alpha virt. eigenvalues -- 1.45971 1.48858 1.61266 1.62737 1.67682 Alpha virt. eigenvalues -- 1.77715 1.95819 2.00046 2.28242 2.30788 Alpha virt. eigenvalues -- 2.75397 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372865 0.438558 -0.112839 0.397082 0.387651 -0.042381 2 C 0.438558 5.303663 0.438343 -0.049736 -0.044504 0.407689 3 C -0.112839 0.438343 5.373047 0.000552 0.003386 -0.042386 4 H 0.397082 -0.049736 0.000552 0.474370 -0.024081 0.002275 5 H 0.387651 -0.044504 0.003386 -0.024081 0.471786 -0.002381 6 H -0.042381 0.407689 -0.042386 0.002275 -0.002381 0.468749 7 H 0.003385 -0.044480 0.387648 -0.000042 -0.000062 -0.002378 8 H 0.000556 -0.049746 0.397075 0.001855 -0.000042 0.002275 9 C -0.018446 -0.055766 0.093484 0.000460 0.000187 0.000216 10 C -0.055692 -0.052597 -0.055785 -0.006374 0.001081 0.000010 11 C 0.093220 -0.055742 -0.018459 -0.020956 -0.010525 0.000217 12 H 0.000460 -0.006382 -0.020995 -0.000005 -0.000011 0.000398 13 H 0.000187 0.001082 -0.010554 -0.000011 0.000000 -0.000016 14 H 0.000216 0.000010 0.000216 0.000396 -0.000016 0.000004 15 H -0.010526 0.001080 0.000187 -0.000562 -0.000291 -0.000016 16 H -0.020976 -0.006384 0.000461 0.000957 -0.000562 0.000397 7 8 9 10 11 12 1 C 0.003385 0.000556 -0.018446 -0.055692 0.093220 0.000460 2 C -0.044480 -0.049746 -0.055766 -0.052597 -0.055742 -0.006382 3 C 0.387648 0.397075 0.093484 -0.055785 -0.018459 -0.020995 4 H -0.000042 0.001855 0.000460 -0.006374 -0.020956 -0.000005 5 H -0.000062 -0.000042 0.000187 0.001081 -0.010525 -0.000011 6 H -0.002378 0.002275 0.000216 0.000010 0.000217 0.000398 7 H 0.471760 -0.024073 -0.010560 0.001083 0.000187 -0.000562 8 H -0.024073 0.474401 -0.020985 -0.006379 0.000461 0.000958 9 C -0.010560 -0.020985 5.373002 0.438343 -0.112853 0.397077 10 C 0.001083 -0.006379 0.438343 5.303651 0.438552 -0.049732 11 C 0.000187 0.000461 -0.112853 0.438552 5.372888 0.000556 12 H -0.000562 0.000958 0.397077 -0.049732 0.000556 0.474385 13 H -0.000291 -0.000562 0.387650 -0.044489 0.003386 -0.024072 14 H -0.000016 0.000397 -0.042382 0.407684 -0.042366 0.002274 15 H 0.000000 -0.000011 0.003385 -0.044477 0.387654 -0.000042 16 H -0.000011 -0.000005 0.000554 -0.049771 0.397094 0.001856 13 14 15 16 1 C 0.000187 0.000216 -0.010526 -0.020976 2 C 0.001082 0.000010 0.001080 -0.006384 3 C -0.010554 0.000216 0.000187 0.000461 4 H -0.000011 0.000396 -0.000562 0.000957 5 H 0.000000 -0.000016 -0.000291 -0.000562 6 H -0.000016 0.000004 -0.000016 0.000397 7 H -0.000291 -0.000016 0.000000 -0.000011 8 H -0.000562 0.000397 -0.000011 -0.000005 9 C 0.387650 -0.042382 0.003385 0.000554 10 C -0.044489 0.407684 -0.044477 -0.049771 11 C 0.003386 -0.042366 0.387654 0.397094 12 H -0.024072 0.002274 -0.000042 0.001856 13 H 0.471760 -0.002379 -0.000062 -0.000042 14 H -0.002379 0.468728 -0.002378 0.002275 15 H -0.000062 -0.002378 0.471739 -0.024075 16 H -0.000042 0.002275 -0.024075 0.474408 Mulliken atomic charges: 1 1 C -0.433318 2 C -0.225087 3 C -0.433379 4 H 0.223820 5 H 0.218385 6 H 0.207329 7 H 0.218414 8 H 0.223825 9 C -0.433367 10 C -0.225108 11 C -0.433314 12 H 0.223836 13 H 0.218413 14 H 0.207335 15 H 0.218394 16 H 0.223823 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008887 2 C -0.017759 3 C 0.008860 9 C 0.008882 10 C -0.017773 11 C 0.008903 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.980361 2 C -0.373657 3 C -0.980244 4 H 0.401590 5 H 0.531895 6 H 0.467452 7 H 0.531899 8 H 0.401441 9 C -0.980205 10 C -0.373767 11 C -0.980268 12 H 0.401453 13 H 0.531898 14 H 0.467506 15 H 0.531971 16 H 0.401399 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.046876 2 C 0.093794 3 C -0.046904 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.046854 10 C 0.093739 11 C -0.046898 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.9408 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3728 YY= -35.6424 ZZ= -36.8762 XY= 0.0150 XZ= -2.0249 YZ= 0.0038 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4090 YY= 3.3214 ZZ= 2.0876 XY= 0.0150 XZ= -2.0249 YZ= 0.0038 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0010 YYY= 0.0004 ZZZ= 0.0003 XYY= 0.0000 XXY= -0.0004 XXZ= 0.0019 XZZ= 0.0012 YZZ= 0.0003 YYZ= 0.0004 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7381 YYYY= -308.2097 ZZZZ= -86.4938 XXXY= 0.1026 XXXZ= -13.2388 YYYX= 0.0291 YYYZ= 0.0211 ZZZX= -2.6525 ZZZY= 0.0068 XXYY= -111.4927 XXZZ= -73.4757 YYZZ= -68.8227 XXYZ= 0.0085 YYXZ= -4.0258 ZZXY= 0.0056 N-N= 2.317514343767D+02 E-N=-1.001843808077D+03 KE= 2.312268063642D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.865 0.013 69.198 -7.394 0.013 45.876 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 0.000026040 0.000003305 0.000016306 2 6 -0.000016814 0.000013577 -0.000046358 3 6 -0.000065157 -0.000016672 0.000005677 4 1 -0.000028147 -0.000004704 -0.000004535 5 1 -0.000013523 0.000004261 0.000002214 6 1 -0.000000654 0.000003639 -0.000001988 7 1 0.000011176 -0.000016292 -0.000006478 8 1 -0.000010511 -0.000010530 0.000024672 9 6 0.000092840 -0.000040280 0.000004790 10 6 0.000020024 0.000056494 0.000056522 11 6 -0.000024532 -0.000002043 -0.000034017 12 1 -0.000003303 -0.000001520 -0.000013143 13 1 -0.000007566 -0.000011263 -0.000003418 14 1 0.000003832 0.000006221 -0.000002712 15 1 0.000005896 -0.000003862 0.000004199 16 1 0.000010398 0.000019670 -0.000001732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092840 RMS 0.000025112 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3144 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.002227 1.201108 0.259857 2 6 0 1.412605 0.004616 -0.277669 3 6 0 0.952290 -1.211156 0.253608 4 1 0 0.815018 1.274626 1.314530 5 1 0 1.304568 2.124655 -0.201169 6 1 0 1.804330 -0.000254 -1.279670 7 1 0 1.297322 -2.126758 -0.196205 8 1 0 0.831334 -1.281537 1.320303 9 6 0 -0.956383 -1.208081 -0.253594 10 6 0 -1.412649 0.009197 0.277675 11 6 0 -0.998118 1.204266 -0.259856 12 1 0 -0.835511 -1.278982 -1.320278 13 1 0 -1.304421 -2.122517 0.196308 14 1 0 -1.804573 0.005616 1.279608 15 1 0 -1.297406 2.128985 0.200804 16 1 0 -0.810337 1.276758 -1.314492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374386 0.000000 3 C 2.412788 1.404367 0.000000 4 H 1.073679 2.122530 2.706199 0.000000 5 H 1.075590 2.124168 3.385049 1.805423 0.000000 6 H 2.111110 1.075861 2.131477 3.055148 2.434782 7 H 3.371908 2.136044 1.076896 3.752912 4.251422 8 H 2.705047 2.132037 1.075835 2.556222 3.760449 9 C 3.147059 2.661451 1.974917 3.429390 4.027627 10 C 2.693064 2.879321 2.661349 2.763852 3.476740 11 C 2.066759 2.692780 3.146744 2.402312 2.480509 12 H 3.467702 2.790821 2.382845 4.023354 4.173379 13 H 4.046127 3.483042 2.434463 4.157286 5.000328 14 H 3.216709 3.574262 3.183316 2.910990 4.043486 15 H 2.480475 3.476498 4.027463 2.536267 2.632844 16 H 2.402017 2.763117 3.428630 3.090880 2.535989 6 7 8 9 10 6 H 0.000000 7 H 2.439872 0.000000 8 H 3.057494 1.797592 0.000000 9 C 3.183271 2.434429 2.382956 0.000000 10 C 3.574124 3.482931 2.790793 1.404348 0.000000 11 C 3.216302 4.045839 3.467422 2.412716 1.374396 12 H 2.933522 2.555629 3.122667 1.075849 2.132123 13 H 4.043123 2.631188 2.555790 1.076910 2.136010 14 H 4.424264 4.043117 2.933671 2.131478 1.075866 15 H 4.043047 5.000157 4.173305 3.385083 2.124310 16 H 2.910060 4.156526 4.022698 2.705783 2.122378 11 12 13 14 15 11 C 0.000000 12 H 2.705080 0.000000 13 H 3.371853 1.797626 0.000000 14 H 2.111180 3.057561 2.439803 0.000000 15 H 1.075586 3.760489 4.251510 2.435104 0.000000 16 H 1.073674 2.555870 3.752559 3.055104 1.805450 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5907811 4.0318447 2.4709627 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7502565877 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.620559096 A.U. after 10 cycles Convg = 0.7785D-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 0.012572130 -0.001244441 0.002207442 2 6 0.000048849 0.003564154 -0.000397488 3 6 -0.012743714 -0.002328310 -0.001541508 4 1 -0.000520057 -0.000165191 -0.000504898 5 1 0.000046190 -0.000088847 -0.000007734 6 1 0.000048393 0.000136322 0.000017579 7 1 0.000006783 0.000180932 0.000159669 8 1 0.000389132 -0.000077018 -0.000231649 9 6 0.012764304 -0.002392630 0.001552305 10 6 -0.000036111 0.003606244 0.000407404 11 6 -0.012573560 -0.001209714 -0.002226074 12 1 -0.000403473 -0.000066672 0.000243163 13 1 -0.000001990 0.000185663 -0.000169339 14 1 -0.000045137 0.000138990 -0.000022396 15 1 -0.000053210 -0.000097186 0.000014626 16 1 0.000501474 -0.000142295 0.000498900 ------------------------------------------------------------------- Cartesian Forces: Max 0.012764304 RMS 0.003813321 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 0.31434 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.024921 1.198181 0.263149 2 6 0 1.412549 0.011274 -0.278040 3 6 0 0.929363 -1.214940 0.250275 4 1 0 0.803505 1.271905 1.310773 5 1 0 1.306237 2.125681 -0.202406 6 1 0 1.805665 0.002483 -1.279439 7 1 0 1.297891 -2.125559 -0.193650 8 1 0 0.839809 -1.283733 1.321810 9 6 0 -0.933433 -1.211933 -0.250236 10 6 0 -1.412553 0.015888 0.278044 11 6 0 -1.020851 1.201442 -0.263180 12 1 0 -0.844091 -1.281059 -1.321775 13 1 0 -1.304940 -2.121328 0.193714 14 1 0 -1.805824 0.008434 1.279390 15 1 0 -1.299121 2.129938 0.202219 16 1 0 -0.799096 1.274294 -1.310778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360841 0.000000 3 C 2.415047 1.419925 0.000000 4 H 1.073301 2.117652 2.706454 0.000000 5 H 1.075238 2.118429 3.392153 1.808696 0.000000 6 H 2.102102 1.075833 2.142440 3.053679 2.432571 7 H 3.366070 2.141570 1.078012 3.748395 4.251257 8 H 2.704613 2.136492 1.077469 2.555920 3.763629 9 C 3.147598 2.645873 1.928868 3.409276 4.019712 10 C 2.709118 2.879314 2.645804 2.748640 3.474748 11 C 2.112396 2.708903 3.147360 2.410512 2.504645 12 H 3.485946 2.802130 2.370834 4.020262 4.181240 13 H 4.056133 3.486444 2.411814 4.148180 5.001224 14 H 3.234403 3.575405 3.168118 2.899300 4.045167 15 H 2.504607 3.474556 4.019535 2.527083 2.636594 16 H 2.410411 2.748298 3.408921 3.072600 2.527009 6 7 8 9 10 6 H 0.000000 7 H 2.442403 0.000000 8 H 3.058386 1.793078 0.000000 9 C 3.168079 2.411788 2.370838 0.000000 10 C 3.575312 3.486372 2.802070 1.419922 0.000000 11 C 3.234112 4.055901 3.485735 2.414993 1.360843 12 H 2.944568 2.563968 3.134337 1.077476 2.136501 13 H 4.044331 2.631501 2.564003 1.078011 2.141584 14 H 4.426115 4.044356 2.944634 2.142457 1.075831 15 H 4.044883 5.001044 4.181107 3.392130 2.118449 16 H 2.898839 4.147810 4.019955 2.706311 2.117609 11 12 13 14 15 11 C 0.000000 12 H 2.704566 0.000000 13 H 3.366046 1.793082 0.000000 14 H 2.102135 3.058395 2.442430 0.000000 15 H 1.075237 3.763577 4.251279 2.432657 0.000000 16 H 1.073287 2.555772 3.748283 3.053666 1.808678 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5887762 4.0297684 2.4694222 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7369753872 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.623983755 A.U. after 11 cycles Convg = 0.3697D-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 0.022633855 -0.001462680 0.004380476 2 6 0.000078086 0.005371521 -0.000892934 3 6 -0.022976595 -0.004004146 -0.003125843 4 1 -0.000786213 -0.000295284 -0.001025061 5 1 0.000349036 -0.000138721 0.000060240 6 1 0.000163887 0.000220991 0.000037762 7 1 -0.000126537 0.000398767 0.000298580 8 1 0.000502194 -0.000106360 -0.000531106 9 6 0.022973259 -0.004075509 0.003123773 10 6 -0.000054207 0.005378933 0.000890436 11 6 -0.022655285 -0.001374148 -0.004375411 12 1 -0.000503015 -0.000103773 0.000536679 13 1 0.000128485 0.000398727 -0.000297873 14 1 -0.000160182 0.000223053 -0.000036741 15 1 -0.000350197 -0.000138055 -0.000057914 16 1 0.000783427 -0.000293318 0.001014937 ------------------------------------------------------------------- Cartesian Forces: Max 0.022976595 RMS 0.006832400 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 0.62854 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.047834 1.196284 0.266835 2 6 0 1.412495 0.016897 -0.278788 3 6 0 0.906226 -1.218680 0.246633 4 1 0 0.793170 1.269188 1.306200 5 1 0 1.311951 2.126453 -0.202280 6 1 0 1.808217 0.004665 -1.279068 7 1 0 1.296812 -2.124078 -0.191277 8 1 0 0.844901 -1.285417 1.321391 9 6 0 -0.910301 -1.215746 -0.246593 10 6 0 -1.412475 0.021515 0.278789 11 6 0 -1.043783 1.199632 -0.266867 12 1 0 -0.849186 -1.282722 -1.321344 13 1 0 -1.303849 -2.119845 0.191349 14 1 0 -1.808339 0.010636 1.279027 15 1 0 -1.304843 2.130731 0.202111 16 1 0 -0.788792 1.271574 -1.306223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349680 0.000000 3 C 2.419197 1.434931 0.000000 4 H 1.072589 2.112814 2.706465 0.000000 5 H 1.074728 2.113336 3.399419 1.810952 0.000000 6 H 2.094744 1.075781 2.153584 3.051712 2.430583 7 H 3.361050 2.145883 1.078920 3.743040 4.250572 8 H 2.704091 2.139802 1.078572 2.555174 3.765709 9 C 3.148935 2.629796 1.882299 3.389377 4.013809 10 C 2.726416 2.879474 2.629732 2.734434 3.476303 11 C 2.158637 2.726226 3.148722 2.419458 2.532321 12 H 3.502352 2.809116 2.354596 4.014171 4.188710 13 H 4.066057 3.487868 2.387380 4.138348 5.002839 14 H 3.253924 3.577792 3.153715 2.890077 4.050575 15 H 2.532286 3.476131 4.013647 2.522485 2.647860 16 H 2.419375 2.734136 3.389072 3.054073 2.522425 6 7 8 9 10 6 H 0.000000 7 H 2.444662 0.000000 8 H 3.058541 1.787663 0.000000 9 C 3.153688 2.387357 2.354604 0.000000 10 C 3.577717 3.487803 2.809063 1.434929 0.000000 11 C 3.253675 4.065852 3.502165 2.419149 1.349679 12 H 2.953124 2.567146 3.139105 1.078569 2.139803 13 H 4.044826 2.628661 2.567175 1.078920 2.145896 14 H 4.429826 4.044844 2.953173 2.153601 1.075779 15 H 4.050332 5.002676 4.188586 3.399398 2.113351 16 H 2.889680 4.138031 4.013914 2.706352 2.112792 11 12 13 14 15 11 C 0.000000 12 H 2.704047 0.000000 13 H 3.361031 1.787661 0.000000 14 H 2.094767 3.058542 2.444688 0.000000 15 H 1.074727 3.765660 4.250590 2.430650 0.000000 16 H 1.072593 2.555055 3.742957 3.051714 1.810947 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5849908 4.0258352 2.4664653 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7111379238 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.628983154 A.U. after 11 cycles Convg = 0.3451D-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 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 6.41D-02 1.06D-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= 3.76D-03 1.84D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.35D-05 1.56D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 2.17D-07 6.89D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.07D-09 4.56D-06. 4 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 5.77D-12 3.89D-07. Inverted reduced A of dimension 229 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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 0.029138346 -0.001313215 0.005796259 2 6 -0.000060952 0.005664866 -0.001308335 3 6 -0.029402389 -0.004537355 -0.004665039 4 1 -0.000858103 -0.000312094 -0.001131459 5 1 0.000909795 0.000002731 0.000153474 6 1 0.000312430 0.000210183 0.000055627 7 1 -0.000328933 0.000404178 0.000308729 8 1 0.000328913 -0.000133125 -0.000517061 9 6 0.029395476 -0.004627933 0.004670401 10 6 0.000084070 0.005670016 0.001306403 11 6 -0.029153581 -0.001205487 -0.005803915 12 1 -0.000329630 -0.000131904 0.000515056 13 1 0.000331523 0.000403528 -0.000308054 14 1 -0.000309848 0.000211816 -0.000055088 15 1 -0.000909633 0.000005917 -0.000151100 16 1 0.000852514 -0.000312121 0.001134103 ------------------------------------------------------------------- Cartesian Forces: Max 0.029402389 RMS 0.008730946 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 0.94275 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070963 1.195238 0.270965 2 6 0 1.412332 0.021155 -0.279799 3 6 0 0.883122 -1.221934 0.242609 4 1 0 0.784734 1.266971 1.301058 5 1 0 1.323161 2.127225 -0.200387 6 1 0 1.811855 0.005942 -1.278469 7 1 0 1.293349 -2.122345 -0.189380 8 1 0 0.846392 -1.286622 1.319454 9 6 0 -0.887202 -1.219071 -0.242566 10 6 0 -1.412294 0.025777 0.279800 11 6 0 -1.066924 1.198671 -0.271001 12 1 0 -0.850683 -1.283921 -1.319409 13 1 0 -1.300369 -2.118120 0.189459 14 1 0 -1.811956 0.011930 1.278432 15 1 0 -1.316048 2.131541 0.200237 16 1 0 -0.780395 1.269353 -1.301082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341024 0.000000 3 C 2.424625 1.448531 0.000000 4 H 1.071524 2.108328 2.706408 0.000000 5 H 1.074419 2.109452 3.406867 1.812258 0.000000 6 H 2.089041 1.075728 2.164232 3.049448 2.429182 7 H 3.356744 2.148703 1.079649 3.737320 4.249689 8 H 2.703589 2.142004 1.079411 2.554404 3.767171 9 C 3.150717 2.612930 1.835606 3.370245 4.010634 10 C 2.744866 2.879529 2.612872 2.722217 3.482726 11 C 2.205516 2.744691 3.150524 2.429953 2.565093 12 H 3.516852 2.811628 2.334486 4.006056 4.196871 13 H 4.075316 3.486466 2.360849 4.128214 5.005781 14 H 3.275123 3.581090 3.139872 2.884170 4.060830 15 H 2.565051 3.482559 4.010478 2.524395 2.669446 16 H 2.429888 2.721960 3.369982 3.036571 2.524365 6 7 8 9 10 6 H 0.000000 7 H 2.446338 0.000000 8 H 3.058112 1.781792 0.000000 9 C 3.139850 2.360834 2.334484 0.000000 10 C 3.581024 3.486412 2.811572 1.448529 0.000000 11 C 3.274898 4.075132 3.516676 2.424580 1.341023 12 H 2.958806 2.564526 3.137462 1.079411 2.142005 13 H 4.043809 2.621243 2.564539 1.079648 2.148716 14 H 4.435063 4.043825 2.958840 2.164248 1.075727 15 H 4.060605 5.005627 4.196740 3.406844 2.109463 16 H 2.883830 4.127943 4.005827 2.706311 2.108309 11 12 13 14 15 11 C 0.000000 12 H 2.703550 0.000000 13 H 3.356728 1.781793 0.000000 14 H 2.089060 3.058113 2.446364 0.000000 15 H 1.074418 3.767130 4.249703 2.429234 0.000000 16 H 1.071523 2.554307 3.737252 3.049447 1.812250 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5807036 4.0197343 2.4623859 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6813110698 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.634858582 A.U. after 11 cycles Convg = 0.3012D-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 0.032428063 -0.000951553 0.006244882 2 6 -0.000281123 0.005168230 -0.001588422 3 6 -0.032052504 -0.004290937 -0.005692543 4 1 -0.000785181 -0.000256143 -0.000795206 5 1 0.001563172 0.000067256 0.000308124 6 1 0.000460195 0.000109529 0.000092427 7 1 -0.000566126 0.000264769 0.000220362 8 1 0.000010338 -0.000124259 -0.000392177 9 6 0.032045325 -0.004391615 0.005694545 10 6 0.000301255 0.005171852 0.001586823 11 6 -0.032442156 -0.000833977 -0.006247616 12 1 -0.000010746 -0.000124176 0.000392488 13 1 0.000568209 0.000263482 -0.000219665 14 1 -0.000458061 0.000111528 -0.000091948 15 1 -0.001562724 0.000072532 -0.000306498 16 1 0.000782064 -0.000256519 0.000794424 ------------------------------------------------------------------- Cartesian Forces: Max 0.032442156 RMS 0.009583580 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 1.25697 # 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 1.094302 1.194551 0.275241 2 6 0 1.412065 0.024725 -0.280915 3 6 0 0.860327 -1.224808 0.238410 4 1 0 0.778186 1.265159 1.296576 5 1 0 1.338286 2.127934 -0.197343 6 1 0 1.816198 0.006416 -1.277643 7 1 0 1.288091 -2.120956 -0.187946 8 1 0 0.845695 -1.287584 1.317167 9 6 0 -0.864412 -1.222017 -0.238366 10 6 0 -1.412014 0.029349 0.280914 11 6 0 -1.090271 1.198068 -0.275278 12 1 0 -0.849989 -1.284885 -1.317120 13 1 0 -1.295098 -2.116744 0.188031 14 1 0 -1.816285 0.012421 1.277609 15 1 0 -1.331169 2.132302 0.197205 16 1 0 -0.773870 1.267535 -1.296602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333707 0.000000 3 C 2.430925 1.461317 0.000000 4 H 1.071466 2.104508 2.706732 0.000000 5 H 1.074275 2.106161 3.414558 1.813804 0.000000 6 H 2.084285 1.075698 2.174401 3.047705 2.428227 7 H 3.353309 2.151270 1.080668 3.732236 4.249197 8 H 2.703406 2.144014 1.080681 2.553718 3.768573 9 C 3.152801 2.595867 1.789427 3.352644 4.009456 10 C 2.763937 2.879426 2.595814 2.712152 3.492412 11 C 2.252874 2.763775 3.152624 2.442613 2.601657 12 H 3.530366 2.811706 2.312675 3.998135 4.205922 13 H 4.084300 3.483465 2.333226 4.118816 5.010042 14 H 3.297527 3.584883 3.126487 2.881143 4.074579 15 H 2.601610 3.492250 4.009307 2.531784 2.698459 16 H 2.442556 2.711920 3.352408 3.022160 2.531770 6 7 8 9 10 6 H 0.000000 7 H 2.447866 0.000000 8 H 3.057670 1.776398 0.000000 9 C 3.126470 2.333218 2.312671 0.000000 10 C 3.584826 3.483420 2.811651 1.461314 0.000000 11 C 3.297322 4.084135 3.530200 2.430882 1.333706 12 H 2.962697 2.558406 3.132862 1.080681 2.144014 13 H 4.041803 2.610410 2.558407 1.080667 2.151282 14 H 4.441202 4.041819 2.962720 2.174415 1.075696 15 H 4.074370 5.009897 4.205790 3.414534 2.106170 16 H 2.880839 4.118577 3.997926 2.706646 2.104493 11 12 13 14 15 11 C 0.000000 12 H 2.703373 0.000000 13 H 3.353295 1.776398 0.000000 14 H 2.084302 3.057671 2.447890 0.000000 15 H 1.074274 3.768538 4.249209 2.428272 0.000000 16 H 1.071465 2.553637 3.732179 3.047704 1.813798 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5762235 4.0108736 2.4572838 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6369819371 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.641006896 A.U. after 11 cycles Convg = 0.2393D-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 0.032954089 0.000119670 0.007105845 2 6 -0.000456186 0.003311399 -0.001999555 3 6 -0.031375268 -0.003539838 -0.005957263 4 1 -0.000373950 -0.000182737 -0.001003867 5 1 0.002308926 0.000058285 0.000530862 6 1 0.000581581 -0.000020166 0.000123006 7 1 -0.000890635 0.000308786 0.000172816 8 1 -0.000426347 -0.000069116 -0.000623050 9 6 0.031369966 -0.003637974 0.005958860 10 6 0.000469853 0.003313442 0.001997946 11 6 -0.032963068 0.000236927 -0.007107964 12 1 0.000426184 -0.000070553 0.000623297 13 1 0.000892071 0.000305831 -0.000172041 14 1 -0.000580198 -0.000017898 -0.000122556 15 1 -0.002308536 0.000066121 -0.000529596 16 1 0.000371517 -0.000182179 0.001003261 ------------------------------------------------------------------- Cartesian Forces: Max 0.032963068 RMS 0.009559585 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 = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 1.57115 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.118030 1.194606 0.279941 2 6 0 1.411652 0.026897 -0.282302 3 6 0 0.838406 -1.226998 0.234041 4 1 0 0.774972 1.264171 1.292133 5 1 0 1.361027 2.128374 -0.192071 6 1 0 1.821802 0.005559 -1.276512 7 1 0 1.279907 -2.119693 -0.187131 8 1 0 0.841065 -1.288014 1.313660 9 6 0 -0.842494 -1.224276 -0.233996 10 6 0 -1.411592 0.031522 0.282301 11 6 0 -1.114006 1.198207 -0.279981 12 1 0 -0.845360 -1.285330 -1.313612 13 1 0 -1.286905 -2.115505 0.187220 14 1 0 -1.821879 0.011586 1.276482 15 1 0 -1.353907 2.132819 0.191943 16 1 0 -0.770675 1.266550 -1.292162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328862 0.000000 3 C 2.438127 1.472235 0.000000 4 H 1.071009 2.101203 2.707305 0.000000 5 H 1.074135 2.104022 3.422459 1.814709 0.000000 6 H 2.081267 1.075701 2.183583 3.045963 2.427894 7 H 3.350961 2.152734 1.081302 3.727427 4.248845 8 H 2.703457 2.145147 1.081344 2.553131 3.769521 9 C 3.155753 2.578554 1.744847 3.337309 4.012172 10 C 2.784198 2.879150 2.578506 2.705596 3.508452 11 C 2.301197 2.784047 3.155590 2.458481 2.645511 12 H 3.541806 2.807070 2.287728 3.989403 4.216560 13 H 4.092572 3.477435 2.304037 4.110277 5.016564 14 H 3.322001 3.589674 3.114143 2.883201 4.094915 15 H 2.645460 3.508295 4.012029 2.548940 2.741962 16 H 2.458432 2.705385 3.337098 3.011247 2.548940 6 7 8 9 10 6 H 0.000000 7 H 2.448898 0.000000 8 H 3.056823 1.771058 0.000000 9 C 3.114130 2.304030 2.287722 0.000000 10 C 3.589625 3.477393 2.807016 1.472231 0.000000 11 C 3.321814 4.092420 3.541650 2.438085 1.328861 12 H 2.963363 2.545954 3.121953 1.081344 2.145147 13 H 4.038005 2.593970 2.545951 1.081302 2.152746 14 H 4.449070 4.038018 2.963378 2.183596 1.075699 15 H 4.094719 5.016426 4.216425 3.422434 2.104030 16 H 2.882929 4.110064 3.989211 2.707229 2.101190 11 12 13 14 15 11 C 0.000000 12 H 2.703428 0.000000 13 H 3.350949 1.771059 0.000000 14 H 2.081281 3.056822 2.448919 0.000000 15 H 1.074134 3.769490 4.248855 2.427932 0.000000 16 H 1.071008 2.553064 3.727381 3.045964 1.814703 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5716837 3.9978864 2.4506183 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5733929339 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.647019278 A.U. after 11 cycles Convg = 0.1854D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.69D-02 7.80D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 3.25D-03 1.83D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.69D-05 9.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.47D-07 5.72D-05. 43 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 9.06D-10 4.51D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 5.31D-12 3.79D-07. Inverted reduced A of dimension 225 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. 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 0.032041740 0.000188504 0.006871677 2 6 -0.000617544 0.002170752 -0.001943827 3 6 -0.028270378 -0.002406146 -0.005733972 4 1 -0.000038751 -0.000018971 -0.000792918 5 1 0.002905916 0.000070508 0.000684275 6 1 0.000651291 -0.000184306 0.000164054 7 1 -0.000989500 0.000174864 0.000081470 8 1 -0.000658596 -0.000011998 -0.000488289 9 6 0.028267648 -0.002495675 0.005735519 10 6 0.000626929 0.002171753 0.001942498 11 6 -0.032049247 0.000302053 -0.006873323 12 1 0.000658730 -0.000014204 0.000488459 13 1 0.000990764 0.000172116 -0.000081059 14 1 -0.000650700 -0.000181912 -0.000163646 15 1 -0.002905607 0.000080399 -0.000683307 16 1 0.000037304 -0.000017737 0.000792388 ------------------------------------------------------------------- Cartesian Forces: Max 0.032049247 RMS 0.008974129 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 = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 1.88533 # 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 1.142512 1.194751 0.284902 2 6 0 1.411158 0.028217 -0.283714 3 6 0 0.818074 -1.228429 0.229836 4 1 0 0.775311 1.264616 1.288132 5 1 0 1.390209 2.128328 -0.185174 6 1 0 1.828076 0.003236 -1.275011 7 1 0 1.270688 -2.118588 -0.186600 8 1 0 0.834523 -1.287791 1.310082 9 6 0 -0.822163 -1.225771 -0.229790 10 6 0 -1.411092 0.032842 0.283711 11 6 0 -1.138493 1.198439 -0.284943 12 1 0 -0.838815 -1.285130 -1.310033 13 1 0 -1.277677 -2.114427 0.186694 14 1 0 -1.828151 0.009285 1.274983 15 1 0 -1.383089 2.132873 0.185054 16 1 0 -0.771024 1.267008 -1.288163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325254 0.000000 3 C 2.445423 1.481432 0.000000 4 H 1.070601 2.098495 2.708706 0.000000 5 H 1.074194 2.102526 3.430363 1.815139 0.000000 6 H 2.079191 1.075693 2.191271 3.044519 2.428063 7 H 3.349174 2.153587 1.081972 3.723748 4.248599 8 H 2.703492 2.145827 1.082001 2.553188 3.770206 9 C 3.159713 2.561858 1.703421 3.325363 4.018279 10 C 2.805517 2.878730 2.561814 2.703051 3.529618 11 C 2.351111 2.805377 3.159564 2.478224 2.696105 12 H 3.552364 2.800106 2.262674 3.982093 4.229132 13 H 4.100930 3.470165 2.275748 4.104371 5.025622 14 H 3.348197 3.594859 3.102704 2.890335 4.120709 15 H 2.696053 3.529467 4.018143 2.574751 2.797905 16 H 2.478180 2.702858 3.325171 3.004739 2.574759 6 7 8 9 10 6 H 0.000000 7 H 2.448971 0.000000 8 H 3.055586 1.766500 0.000000 9 C 3.102695 2.275745 2.262667 0.000000 10 C 3.594816 3.470129 2.800053 1.481428 0.000000 11 C 3.348026 4.100792 3.552216 2.445384 1.325253 12 H 2.961997 2.531158 3.108870 1.082001 2.145827 13 H 4.033210 2.575564 2.531150 1.081971 2.153597 14 H 4.457634 4.033221 2.962005 2.191282 1.075692 15 H 4.120525 5.025493 4.228999 3.430339 2.102533 16 H 2.890089 4.104180 3.981916 2.708637 2.098485 11 12 13 14 15 11 C 0.000000 12 H 2.703466 0.000000 13 H 3.349164 1.766501 0.000000 14 H 2.079203 3.055586 2.448990 0.000000 15 H 1.074193 3.770180 4.248608 2.428095 0.000000 16 H 1.070600 2.553132 3.723709 3.044519 1.815135 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5685202 3.9787640 2.4421814 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4814546428 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.652594258 A.U. after 11 cycles Convg = 0.1605D-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 0.030151107 0.000260944 0.006240158 2 6 -0.000575547 0.001144694 -0.001778917 3 6 -0.023389586 -0.001342426 -0.004850967 4 1 0.000245615 0.000090841 -0.000517373 5 1 0.003345497 -0.000062996 0.000801409 6 1 0.000685842 -0.000304634 0.000190007 7 1 -0.001014059 0.000136901 0.000056737 8 1 -0.000750375 0.000055203 -0.000417703 9 6 0.023389730 -0.001416493 0.004852210 10 6 0.000581262 0.001145389 0.001777822 11 6 -0.030157173 0.000367148 -0.006241573 12 1 0.000750791 0.000052672 0.000417841 13 1 0.001014902 0.000133807 -0.000056343 14 1 -0.000685839 -0.000302173 -0.000189713 15 1 -0.003345715 -0.000051686 -0.000800676 16 1 -0.000246453 0.000092810 0.000517082 ------------------------------------------------------------------- Cartesian Forces: Max 0.030157173 RMS 0.008010964 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 = 0.31411 NET REACTION COORDINATE UP TO THIS POINT = 2.19945 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.167835 1.194912 0.289911 2 6 0 1.410774 0.028936 -0.285131 3 6 0 0.799791 -1.229220 0.226048 4 1 0 0.778452 1.265939 1.284770 5 1 0 1.425944 2.127407 -0.176885 6 1 0 1.835366 -0.000262 -1.273091 7 1 0 1.260913 -2.117675 -0.186103 8 1 0 0.827133 -1.286907 1.306735 9 6 0 -0.803879 -1.226620 -0.226001 10 6 0 -1.410704 0.033562 0.285128 11 6 0 -1.163821 1.198688 -0.289953 12 1 0 -0.831420 -1.284270 -1.306684 13 1 0 -1.267895 -2.113544 0.186200 14 1 0 -1.835442 0.005813 1.273066 15 1 0 -1.418827 2.132071 0.176772 16 1 0 -0.774172 1.268352 -1.284803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322570 0.000000 3 C 2.452743 1.489148 0.000000 4 H 1.070704 2.096329 2.710565 0.000000 5 H 1.074275 2.101315 3.438221 1.815987 0.000000 6 H 2.077742 1.075730 2.197765 3.043515 2.428223 7 H 3.347907 2.154114 1.082523 3.720898 4.248298 8 H 2.703596 2.146186 1.082570 2.553404 3.770575 9 C 3.165065 2.546489 1.666167 3.316482 4.027905 10 C 2.828007 2.878534 2.546448 2.703783 3.555870 11 C 2.402682 2.827877 3.164928 2.501340 2.753577 12 H 3.562651 2.792045 2.239006 3.976291 4.244016 13 H 4.109673 3.462318 2.249210 4.100646 5.037287 14 H 3.376421 3.600893 3.092895 2.901809 4.152126 15 H 2.753523 3.555724 4.027775 2.608809 2.866674 16 H 2.501301 2.703606 3.316308 3.002225 2.608824 6 7 8 9 10 6 H 0.000000 7 H 2.448464 0.000000 8 H 3.054093 1.762641 0.000000 9 C 3.092889 2.249208 2.238998 0.000000 10 C 3.600856 3.462285 2.791995 1.489144 0.000000 11 C 3.376265 4.109548 3.562512 2.452707 1.322569 12 H 2.959991 2.515576 3.095280 1.082570 2.146187 13 H 4.028116 2.556070 2.515566 1.082522 2.154123 14 H 4.467413 4.028124 2.959993 2.197775 1.075729 15 H 4.151954 5.037165 4.243885 3.438197 2.101320 16 H 2.901587 4.100475 3.976128 2.710504 2.096321 11 12 13 14 15 11 C 0.000000 12 H 2.703575 0.000000 13 H 3.347900 1.762642 0.000000 14 H 2.077752 3.054093 2.448481 0.000000 15 H 1.074274 3.770554 4.248308 2.428251 0.000000 16 H 1.070703 2.553358 3.720865 3.043516 1.815982 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5667820 3.9522917 2.4315444 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3425576998 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.657566239 A.U. after 11 cycles Convg = 0.1707D-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 0.027590969 0.000180528 0.005731909 2 6 -0.000257830 0.000241810 -0.001562563 3 6 -0.017425523 -0.000288063 -0.003572693 4 1 0.000627771 0.000220802 -0.000524329 5 1 0.003585884 -0.000213282 0.000885842 6 1 0.000675890 -0.000404109 0.000217945 7 1 -0.000885583 0.000114779 0.000058982 8 1 -0.000734407 0.000119678 -0.000348641 9 6 0.017428515 -0.000343179 0.003573801 10 6 0.000260472 0.000243256 0.001561504 11 6 -0.027596401 0.000277263 -0.005732936 12 1 0.000735076 0.000117267 0.000348781 13 1 0.000886297 0.000112207 -0.000058716 14 1 -0.000676421 -0.000401727 -0.000217670 15 1 -0.003586805 -0.000201023 -0.000885249 16 1 -0.000627904 0.000223793 0.000524032 ------------------------------------------------------------------- Cartesian Forces: Max 0.027596401 RMS 0.006861770 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 = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 2.51347 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.194352 1.194965 0.295042 2 6 0 1.410804 0.028907 -0.286513 3 6 0 0.785109 -1.229131 0.223119 4 1 0 0.786071 1.268827 1.281908 5 1 0 1.469939 2.125114 -0.166933 6 1 0 1.843719 -0.005286 -1.270750 7 1 0 1.251655 -2.116840 -0.185301 8 1 0 0.819331 -1.285046 1.303936 9 6 0 -0.789193 -1.226578 -0.223071 10 6 0 -1.410732 0.033535 0.286509 11 6 0 -1.190344 1.198835 -0.295085 12 1 0 -0.823608 -1.282435 -1.303885 13 1 0 -1.258631 -2.112736 0.185401 14 1 0 -1.843802 0.000818 1.270727 15 1 0 -1.462833 2.129928 0.166825 16 1 0 -0.781791 1.271276 -1.281942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320889 0.000000 3 C 2.459451 1.494617 0.000000 4 H 1.070538 2.094668 2.713085 0.000000 5 H 1.074498 2.100447 3.445591 1.816602 0.000000 6 H 2.077014 1.075782 2.202293 3.042704 2.428318 7 H 3.346949 2.154021 1.082820 3.719168 4.247607 8 H 2.703510 2.146123 1.082803 2.554184 3.770403 9 C 3.172816 2.533822 1.636313 3.312622 4.042360 10 C 2.852272 2.879139 2.533785 2.709744 3.588674 11 C 2.456631 2.852152 3.172692 2.529431 2.819844 12 H 3.572988 2.783390 2.218683 3.973201 4.261973 13 H 4.119470 3.454739 2.226894 4.100988 5.052585 14 H 3.407100 3.608081 3.085682 2.919625 4.190511 15 H 2.819792 3.588536 4.042239 2.653767 2.951706 16 H 2.529396 2.709582 3.312465 3.005250 2.653785 6 7 8 9 10 6 H 0.000000 7 H 2.446916 0.000000 8 H 3.052239 1.759720 0.000000 9 C 3.085678 2.226893 2.218675 0.000000 10 C 3.608049 3.454711 2.783343 1.494613 0.000000 11 C 3.406958 4.119358 3.572860 2.459418 1.320889 12 H 2.957505 2.500835 3.082205 1.082803 2.146123 13 H 4.023219 2.537513 2.500823 1.082819 2.154029 14 H 4.478499 4.023226 2.957503 2.202302 1.075781 15 H 4.190352 5.052472 4.261847 3.445568 2.100452 16 H 2.919425 4.100836 3.973052 2.713031 2.094662 11 12 13 14 15 11 C 0.000000 12 H 2.703493 0.000000 13 H 3.346944 1.759721 0.000000 14 H 2.077022 3.052238 2.446930 0.000000 15 H 1.074497 3.770387 4.247616 2.428342 0.000000 16 H 1.070537 2.554148 3.719141 3.042705 1.816598 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5672924 3.9148666 2.4176206 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1186157794 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.661899098 A.U. after 11 cycles Convg = 0.1840D-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 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.29D-02 5.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.89D-03 1.80D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.73D-05 9.61D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.45D-07 5.50D-05. 42 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 9.10D-10 3.85D-06. 3 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 5.23D-12 3.48D-07. Inverted reduced A of dimension 225 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. 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 0.025053900 -0.000135759 0.004694639 2 6 0.000400904 -0.000049413 -0.001164114 3 6 -0.011910389 0.000502545 -0.002272340 4 1 0.000801380 0.000317628 -0.000306697 5 1 0.003481253 -0.000449918 0.000905938 6 1 0.000631904 -0.000443503 0.000234750 7 1 -0.000587093 0.000051612 0.000082659 8 1 -0.000536396 0.000173085 -0.000144960 9 6 0.011915520 0.000465174 0.002273302 10 6 -0.000399266 -0.000045897 0.001163221 11 6 -0.025059592 -0.000048270 -0.004695401 12 1 0.000537249 0.000171250 0.000144997 13 1 0.000587432 0.000049826 -0.000082456 14 1 -0.000632762 -0.000441297 -0.000234531 15 1 -0.003483044 -0.000438098 -0.000905508 16 1 -0.000800999 0.000321035 0.000306503 ------------------------------------------------------------------- Cartesian Forces: Max 0.025059592 RMS 0.005823994 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31392 NET REACTION COORDINATE UP TO THIS POINT = 2.82740 # 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 1.221982 1.194600 0.300096 2 6 0 1.411731 0.028566 -0.287651 3 6 0 0.774021 -1.228298 0.221216 4 1 0 0.797608 1.273004 1.279839 5 1 0 1.517680 2.120995 -0.156602 6 1 0 1.852306 -0.011240 -1.268253 7 1 0 1.244864 -2.115815 -0.183667 8 1 0 0.813051 -1.282195 1.302293 9 6 0 -0.778098 -1.225779 -0.221167 10 6 0 -1.411659 0.033199 0.287646 11 6 0 -1.217981 1.198567 -0.300140 12 1 0 -0.817314 -1.279605 -1.302240 13 1 0 -1.251835 -2.111731 0.183770 14 1 0 -1.852401 -0.005106 1.268231 15 1 0 -1.510592 2.125970 0.156499 16 1 0 -0.793323 1.275500 -1.279876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319503 0.000000 3 C 2.465224 1.498441 0.000000 4 H 1.070579 2.093513 2.716201 0.000000 5 H 1.074345 2.099204 3.451599 1.816854 0.000000 6 H 2.076313 1.075765 2.205095 3.042111 2.427791 7 H 3.345654 2.153376 1.083195 3.718331 4.245671 8 H 2.702987 2.145795 1.083123 2.555344 3.769162 9 C 3.182809 2.524510 1.613933 3.313576 4.059022 10 C 2.878380 2.881409 2.524477 2.720739 3.624538 11 C 2.512711 2.878271 3.182696 2.562123 2.890557 12 H 3.584398 2.776571 2.203611 3.973780 4.281211 13 H 4.130996 3.449303 2.210418 4.105851 5.069718 14 H 3.439247 3.616139 3.080671 2.942151 4.231773 15 H 2.890507 3.624410 4.058911 2.705039 3.044420 16 H 2.562090 2.720591 3.313434 3.013836 2.705058 6 7 8 9 10 6 H 0.000000 7 H 2.444289 0.000000 8 H 3.050096 1.757687 0.000000 9 C 3.080668 2.210418 2.203603 0.000000 10 C 3.616111 3.449278 2.776527 1.498438 0.000000 11 C 3.439118 4.130896 3.584279 2.465195 1.319502 12 H 2.955804 2.490589 3.072734 1.083123 2.145796 13 H 4.019468 2.523596 2.490578 1.083195 2.153383 14 H 4.489838 4.019473 2.955799 2.205102 1.075764 15 H 4.231627 5.069615 4.281092 3.451579 2.099208 16 H 2.941969 4.105715 3.973642 2.716154 2.093508 11 12 13 14 15 11 C 0.000000 12 H 2.702976 0.000000 13 H 3.345652 1.757688 0.000000 14 H 2.076320 3.050095 2.444301 0.000000 15 H 1.074345 3.769151 4.245681 2.427811 0.000000 16 H 1.070577 2.555316 3.718310 3.042112 1.816851 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5706842 3.8667418 2.4005942 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8061214704 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.665639249 A.U. after 11 cycles Convg = 0.1821D-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 0.022266869 -0.000365852 0.003899756 2 6 0.001195175 -0.000355345 -0.000829480 3 6 -0.007273660 0.000935144 -0.001075517 4 1 0.000949178 0.000319255 -0.000186551 5 1 0.003341747 -0.000441497 0.000768219 6 1 0.000591418 -0.000438373 0.000195245 7 1 -0.000407434 0.000081989 0.000138649 8 1 -0.000400661 0.000226941 -0.000095985 9 6 0.007279675 0.000912624 0.001076333 10 6 -0.001194734 -0.000349543 0.000828799 11 6 -0.022272493 -0.000288300 -0.003900387 12 1 0.000401681 0.000225617 0.000096035 13 1 0.000407863 0.000080843 -0.000138507 14 1 -0.000592389 -0.000436328 -0.000195117 15 1 -0.003343581 -0.000430216 -0.000767939 16 1 -0.000948654 0.000323041 0.000186445 ------------------------------------------------------------------- Cartesian Forces: Max 0.022272493 RMS 0.004926304 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 = 0.31389 NET REACTION COORDINATE UP TO THIS POINT = 3.14128 # 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 1.250128 1.194025 0.304809 2 6 0 1.413854 0.027868 -0.288584 3 6 0 0.766298 -1.226897 0.220326 4 1 0 0.812366 1.277765 1.278413 5 1 0 1.568792 2.115774 -0.146430 6 1 0 1.861645 -0.017859 -1.265701 7 1 0 1.239901 -2.114776 -0.181097 8 1 0 0.807903 -1.278296 1.301588 9 6 0 -0.770367 -1.224402 -0.220275 10 6 0 -1.413782 0.032511 0.288578 11 6 0 -1.246134 1.198090 -0.304854 12 1 0 -0.812150 -1.275723 -1.301534 13 1 0 -1.246866 -2.110705 0.181202 14 1 0 -1.861756 -0.011692 1.265681 15 1 0 -1.561727 2.120921 0.146330 16 1 0 -0.808072 1.280320 -1.278450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318652 0.000000 3 C 2.470242 1.500918 0.000000 4 H 1.070772 2.092727 2.719375 0.000000 5 H 1.074609 2.098467 3.457160 1.817860 0.000000 6 H 2.075842 1.075810 2.206770 3.041734 2.427122 7 H 3.344305 2.152380 1.083407 3.717834 4.243457 8 H 2.702129 2.145201 1.083282 2.556169 3.767680 9 C 3.194824 2.518664 1.598584 3.318425 4.078467 10 C 2.906166 2.885943 2.518633 2.736086 3.664010 11 C 2.569636 2.906066 3.194723 2.598173 2.964971 12 H 3.596246 2.771374 2.193157 3.976868 4.301791 13 H 4.143851 3.445813 2.198971 4.114127 5.089047 14 H 3.472874 3.625869 3.078336 2.968803 4.276544 15 H 2.964925 3.663892 4.078365 2.762036 3.144183 16 H 2.598142 2.735950 3.318298 3.027106 2.762053 6 7 8 9 10 6 H 0.000000 7 H 2.441310 0.000000 8 H 3.047957 1.756324 0.000000 9 C 3.078335 2.198972 2.193150 0.000000 10 C 3.625844 3.445790 2.771333 1.500915 0.000000 11 C 3.472759 4.143762 3.596138 2.470217 1.318652 12 H 2.955112 2.484009 3.066076 1.083282 2.145202 13 H 4.017010 2.513023 2.483998 1.083406 2.152386 14 H 4.502405 4.017014 2.955106 2.206776 1.075809 15 H 4.276411 5.088954 4.301679 3.457143 2.098471 16 H 2.968639 4.114007 3.976743 2.719335 2.092723 11 12 13 14 15 11 C 0.000000 12 H 2.702122 0.000000 13 H 3.344305 1.756325 0.000000 14 H 2.075848 3.047957 2.441320 0.000000 15 H 1.074608 3.767674 4.243467 2.427139 0.000000 16 H 1.070771 2.556150 3.717818 3.041735 1.817857 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5760736 3.8096711 2.3806174 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3957494289 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.668888600 A.U. after 10 cycles Convg = 0.9541D-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 0.019733807 -0.000499874 0.003036882 2 6 0.002031432 -0.000338218 -0.000507078 3 6 -0.004155542 0.001234682 -0.000262164 4 1 0.001074309 0.000341504 -0.000158470 5 1 0.002947849 -0.000671347 0.000751319 6 1 0.000525535 -0.000424975 0.000180646 7 1 -0.000231241 0.000068411 0.000179040 8 1 -0.000282832 0.000250368 -0.000019989 9 6 0.004162166 0.001222263 0.000262864 10 6 -0.002031024 -0.000329727 0.000506451 11 6 -0.019739315 -0.000431376 -0.003037306 12 1 0.000283908 0.000249458 0.000020036 13 1 0.000231626 0.000067870 -0.000178936 14 1 -0.000526600 -0.000423147 -0.000180562 15 1 -0.002950492 -0.000661485 -0.000751117 16 1 -0.001073586 0.000345593 0.000158386 ------------------------------------------------------------------- Cartesian Forces: Max 0.019739315 RMS 0.004252780 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 = 0.31402 NET REACTION COORDINATE UP TO THIS POINT = 3.45531 # 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 1.278503 1.193098 0.309088 2 6 0 1.417437 0.026983 -0.289233 3 6 0 0.761392 -1.224927 0.220358 4 1 0 0.830675 1.283147 1.277638 5 1 0 1.620694 2.109021 -0.136791 6 1 0 1.871191 -0.024978 -1.263308 7 1 0 1.236710 -2.113719 -0.177454 8 1 0 0.803748 -1.273457 1.301826 9 6 0 -0.765450 -1.222446 -0.220306 10 6 0 -1.417366 0.031640 0.289227 11 6 0 -1.274517 1.197261 -0.309134 12 1 0 -0.807974 -1.270897 -1.301771 13 1 0 -1.243669 -2.109655 0.177560 14 1 0 -1.871320 -0.018778 1.263288 15 1 0 -1.613660 2.114342 0.136694 16 1 0 -0.826369 1.285771 -1.277677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317997 0.000000 3 C 2.474293 1.502450 0.000000 4 H 1.070863 2.092205 2.722697 0.000000 5 H 1.074624 2.097483 3.461382 1.818463 0.000000 6 H 2.075432 1.075832 2.207441 3.041426 2.426054 7 H 3.342680 2.151223 1.083574 3.717641 4.240357 8 H 2.700891 2.144580 1.083385 2.556860 3.765392 9 C 3.208248 2.516113 1.589162 3.327079 4.098699 10 C 2.935488 2.893224 2.516086 2.756250 3.704972 11 C 2.626809 2.935399 3.208159 2.637623 3.040273 12 H 3.608258 2.768065 2.186755 3.982671 4.321973 13 H 4.157744 3.444504 2.191996 4.126037 5.108877 14 H 3.507211 3.637079 3.077933 2.999332 4.322258 15 H 3.040233 3.704866 4.098608 2.822661 3.245901 16 H 2.637593 2.756127 3.326965 3.045560 2.822672 6 7 8 9 10 6 H 0.000000 7 H 2.438131 0.000000 8 H 3.045988 1.755496 0.000000 9 C 3.077931 2.191997 2.186749 0.000000 10 C 3.637056 3.444484 2.768028 1.502448 0.000000 11 C 3.507107 4.157666 3.608160 2.474272 1.317996 12 H 2.954949 2.480962 3.062086 1.083385 2.144582 13 H 4.015512 2.505660 2.480951 1.083573 2.151228 14 H 4.515542 4.015516 2.954943 2.207446 1.075831 15 H 4.322139 5.108796 4.321871 3.461367 2.097486 16 H 2.999184 4.125933 3.982557 2.722664 2.092202 11 12 13 14 15 11 C 0.000000 12 H 2.700888 0.000000 13 H 3.342682 1.755496 0.000000 14 H 2.075437 3.045987 2.438138 0.000000 15 H 1.074624 3.765389 4.240367 2.426068 0.000000 16 H 1.070862 2.556848 3.717631 3.041427 1.818461 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5840306 3.7456443 2.3583874 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9123907265 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.671738156 A.U. after 10 cycles Convg = 0.8819D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.12D-02 4.99D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.71D-03 1.74D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.99D-05 1.02D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.55D-07 5.61D-05. 40 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 8.95D-10 4.27D-06. 3 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 5.00D-12 2.64D-07. Inverted reduced A of dimension 223 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. 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 0.017477305 -0.000576031 0.002281819 2 6 0.002674052 -0.000363119 -0.000253499 3 6 -0.002564088 0.001362880 0.000195907 4 1 0.001060342 0.000309748 -0.000056669 5 1 0.002529550 -0.000706886 0.000632370 6 1 0.000473741 -0.000382328 0.000142854 7 1 -0.000128983 0.000055280 0.000211340 8 1 -0.000201081 0.000262290 0.000031498 9 6 0.002570789 0.001355532 -0.000195375 10 6 -0.002673884 -0.000352588 0.000252986 11 6 -0.017482294 -0.000515818 -0.002282099 12 1 0.000202164 0.000261660 -0.000031462 13 1 0.000129150 0.000054861 -0.000211260 14 1 -0.000474796 -0.000380701 -0.000142786 15 1 -0.002532309 -0.000698496 -0.000632277 16 1 -0.001059658 0.000313716 0.000056653 ------------------------------------------------------------------- Cartesian Forces: Max 0.017482294 RMS 0.003741425 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 = 0.31415 NET REACTION COORDINATE UP TO THIS POINT = 3.76946 # 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 1.306909 1.191864 0.312887 2 6 0 1.422367 0.025973 -0.289592 3 6 0 0.757817 -1.222491 0.220983 4 1 0 0.851564 1.288590 1.277497 5 1 0 1.671340 2.101129 -0.128191 6 1 0 1.880693 -0.032290 -1.261186 7 1 0 1.234369 -2.112611 -0.172834 8 1 0 0.800023 -1.267857 1.302703 9 6 0 -0.761864 -1.220020 -0.220931 10 6 0 -1.422297 0.030648 0.289585 11 6 0 -1.302933 1.196125 -0.312933 12 1 0 -0.804227 -1.265308 -1.302648 13 1 0 -1.241323 -2.108553 0.172941 14 1 0 -1.880843 -0.026057 1.261168 15 1 0 -1.664340 2.106620 0.128096 16 1 0 -0.847245 1.291291 -1.277536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317427 0.000000 3 C 2.477713 1.503654 0.000000 4 H 1.071059 2.091837 2.725901 0.000000 5 H 1.074301 2.096262 3.464520 1.818849 0.000000 6 H 2.074967 1.075850 2.207772 3.041174 2.424662 7 H 3.340770 2.150004 1.083747 3.717279 4.236573 8 H 2.699425 2.143993 1.083493 2.557090 3.762541 9 C 3.222107 2.515567 1.582632 3.337897 4.118145 10 C 2.966063 2.903029 2.515543 2.780077 3.745933 11 C 2.683830 2.965984 3.222027 2.679528 3.114395 12 H 3.620020 2.766118 2.182491 3.990136 4.340585 13 H 4.172030 3.444616 2.187230 4.140145 5.127935 14 H 3.541798 3.649487 3.078305 3.032261 4.367292 15 H 3.114361 3.745839 4.118064 2.884453 3.345515 16 H 2.679499 2.779965 3.337796 3.068249 2.884459 6 7 8 9 10 6 H 0.000000 7 H 2.435156 0.000000 8 H 3.044339 1.754843 0.000000 9 C 3.078302 2.187231 2.182485 0.000000 10 C 3.649465 3.444599 2.766085 1.503651 0.000000 11 C 3.541703 4.171962 3.619932 2.477696 1.317427 12 H 2.954802 2.479975 3.059653 1.083493 2.143995 13 H 4.014297 2.499725 2.479966 1.083747 2.150009 14 H 4.528958 4.014300 2.954798 2.207776 1.075850 15 H 4.367184 5.127863 4.340493 3.464508 2.096264 16 H 3.032125 4.140053 3.990033 2.725874 2.091835 11 12 13 14 15 11 C 0.000000 12 H 2.699425 0.000000 13 H 3.340774 1.754844 0.000000 14 H 2.074971 3.044338 2.435161 0.000000 15 H 1.074300 3.762541 4.236583 2.424672 0.000000 16 H 1.071058 2.557085 3.717274 3.041175 1.818847 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5943518 3.6782251 2.3349991 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3945911508 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.674246960 A.U. after 10 cycles Convg = 0.8211D-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 0.015351756 -0.000693879 0.001836478 2 6 0.003005606 -0.000508781 -0.000106941 3 6 -0.001600308 0.001436355 0.000500890 4 1 0.001023395 0.000254528 -0.000025268 5 1 0.002224051 -0.000509552 0.000431501 6 1 0.000425331 -0.000347965 0.000110577 7 1 -0.000101077 0.000059258 0.000235221 8 1 -0.000172165 0.000274180 0.000043356 9 6 0.001606913 0.001432115 -0.000500416 10 6 -0.003006183 -0.000497551 0.000106629 11 6 -0.015356655 -0.000641016 -0.001836768 12 1 0.000173257 0.000273668 -0.000043333 13 1 0.000101329 0.000059033 -0.000235182 14 1 -0.000426322 -0.000346509 -0.000110562 15 1 -0.002226133 -0.000502161 -0.000431443 16 1 -0.001022794 0.000258277 0.000025261 ------------------------------------------------------------------- Cartesian Forces: Max 0.015356655 RMS 0.003296124 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 4.08369 # 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 1.335262 1.190489 0.316196 2 6 0 1.428380 0.024689 -0.289768 3 6 0 0.755087 -1.219656 0.222162 4 1 0 0.873978 1.293857 1.277565 5 1 0 1.720772 2.093147 -0.120891 6 1 0 1.890389 -0.039983 -1.259266 7 1 0 1.232281 -2.111598 -0.167113 8 1 0 0.796218 -1.261360 1.304147 9 6 0 -0.759122 -1.217192 -0.222108 10 6 0 -1.428312 0.029386 0.289760 11 6 0 -1.331295 1.194847 -0.316242 12 1 0 -0.800397 -1.258822 -1.304091 13 1 0 -1.239231 -2.107544 0.167221 14 1 0 -1.890561 -0.033718 1.259248 15 1 0 -1.713808 2.098803 0.120798 16 1 0 -0.869647 1.296640 -1.277604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317176 0.000000 3 C 2.480775 1.504589 0.000000 4 H 1.071307 2.091573 2.728691 0.000000 5 H 1.074456 2.095837 3.467693 1.819781 0.000000 6 H 2.074682 1.075901 2.207978 3.041008 2.423822 7 H 3.338858 2.148772 1.083886 3.716530 4.233278 8 H 2.697810 2.143388 1.083570 2.556538 3.760087 9 C 3.236224 2.516348 1.578040 3.349836 4.137447 10 C 2.997699 2.914886 2.516328 2.806276 3.787410 11 C 2.740534 2.997628 3.236154 2.722729 3.187510 12 H 3.631184 2.764724 2.179567 3.998081 4.357976 13 H 4.186553 3.445490 2.183728 4.155484 5.146886 14 H 3.576865 3.663089 3.079196 3.066833 4.412489 15 H 3.187482 3.787328 4.137376 2.946639 3.443077 16 H 2.722699 2.806173 3.349747 3.093400 2.946638 6 7 8 9 10 6 H 0.000000 7 H 2.432590 0.000000 8 H 3.043034 1.754327 0.000000 9 C 3.079192 2.183728 2.179562 0.000000 10 C 3.663068 3.445475 2.764695 1.504587 0.000000 11 C 3.576779 4.186495 3.631106 2.480762 1.317176 12 H 2.954303 2.480266 3.058119 1.083570 2.143391 13 H 4.013003 2.494026 2.480258 1.083886 2.148776 14 H 4.542965 4.013007 2.954302 2.207981 1.075900 15 H 4.412393 5.146825 4.357894 3.467684 2.095839 16 H 3.066708 4.155403 3.997988 2.728670 2.091572 11 12 13 14 15 11 C 0.000000 12 H 2.697813 0.000000 13 H 3.338862 1.754327 0.000000 14 H 2.074685 3.043032 2.432593 0.000000 15 H 1.074456 3.760090 4.233289 2.423831 0.000000 16 H 1.071306 2.556538 3.716529 3.041009 1.819780 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6062229 3.6091637 2.3108067 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8472924138 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.676457990 A.U. after 10 cycles Convg = 0.7638D-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 0.013513426 -0.000729327 0.001284574 2 6 0.003164711 -0.000401884 0.000053348 3 6 -0.001095350 0.001481792 0.000692599 4 1 0.001004292 0.000235200 -0.000022094 5 1 0.001832031 -0.000614041 0.000395945 6 1 0.000365093 -0.000325958 0.000093691 7 1 -0.000082149 0.000049313 0.000252158 8 1 -0.000166085 0.000272194 0.000059509 9 6 0.001101751 0.001479017 -0.000692237 10 6 -0.003164892 -0.000390061 -0.000053571 11 6 -0.013517999 -0.000683156 -0.001284712 12 1 0.000167152 0.000271714 -0.000059491 13 1 0.000082306 0.000049095 -0.000252141 14 1 -0.000366071 -0.000324718 -0.000093686 15 1 -0.001834389 -0.000608058 -0.000395948 16 1 -0.001003829 0.000238877 0.000022056 ------------------------------------------------------------------- Cartesian Forces: Max 0.013517999 RMS 0.002917330 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 4.39796 # 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 1.363497 1.188834 0.319007 2 6 0 1.435320 0.023255 -0.289726 3 6 0 0.752863 -1.216367 0.223885 4 1 0 0.898437 1.299077 1.278025 5 1 0 1.768338 2.084420 -0.114833 6 1 0 1.899742 -0.048034 -1.257659 7 1 0 1.230241 -2.110645 -0.160187 8 1 0 0.791960 -1.253977 1.306178 9 6 0 -0.756884 -1.213909 -0.223832 10 6 0 -1.435254 0.027978 0.289719 11 6 0 -1.359540 1.193290 -0.319055 12 1 0 -0.796110 -1.251451 -1.306122 13 1 0 -1.237188 -2.106596 0.160295 14 1 0 -1.899937 -0.041736 1.257641 15 1 0 -1.761411 2.090234 0.114740 16 1 0 -0.894095 1.301948 -1.278066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316924 0.000000 3 C 2.483328 1.505393 0.000000 4 H 1.071517 2.091365 2.731274 0.000000 5 H 1.074331 2.095206 3.470031 1.820315 0.000000 6 H 2.074434 1.075948 2.208010 3.040890 2.422948 7 H 3.336758 2.147643 1.084037 3.715475 4.229678 8 H 2.696013 2.142929 1.083651 2.555428 3.757323 9 C 3.250210 2.518070 1.574736 3.363147 4.155430 10 C 3.030092 2.928477 2.518052 2.835235 3.828266 11 C 2.796797 3.030030 3.250150 2.767727 3.258748 12 H 3.641421 2.763551 2.177492 4.006806 4.373054 13 H 4.201025 3.446894 2.181021 4.172387 5.164639 14 H 3.611833 3.677296 3.079896 3.103078 4.456508 15 H 3.258727 3.828196 4.155370 3.008979 3.537212 16 H 2.767700 2.835145 3.363070 3.121984 3.008974 6 7 8 9 10 6 H 0.000000 7 H 2.430441 0.000000 8 H 3.042160 1.753910 0.000000 9 C 3.079891 2.181021 2.177488 0.000000 10 C 3.677276 3.446881 2.763527 1.505391 0.000000 11 C 3.611756 4.200975 3.641352 2.483317 1.316924 12 H 2.952657 2.481427 3.057137 1.083651 2.142931 13 H 4.011060 2.488158 2.481421 1.084037 2.147646 14 H 4.556790 4.011064 2.952659 2.208013 1.075948 15 H 4.456424 5.164586 4.372982 3.470024 2.095208 16 H 3.102966 4.172320 4.006726 2.731259 2.091364 11 12 13 14 15 11 C 0.000000 12 H 2.696018 0.000000 13 H 3.336763 1.753910 0.000000 14 H 2.074437 3.042158 2.430442 0.000000 15 H 1.074331 3.757328 4.229688 2.422954 0.000000 16 H 1.071517 2.555433 3.715477 3.040891 1.820313 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6202973 3.5396591 2.2864107 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.2972325491 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.678407646 A.U. after 10 cycles Convg = 0.7195D-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 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.04D-02 4.89D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.63D-03 1.67D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.09D-05 1.04D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.64D-07 5.08D-05. 40 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 9.28D-10 4.25D-06. 3 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.95D-12 2.52D-07. Inverted reduced A of dimension 223 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. 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 0.011856872 -0.000762649 0.000921507 2 6 0.003095220 -0.000432964 0.000141273 3 6 -0.000844406 0.001475358 0.000834305 4 1 0.000932578 0.000196284 0.000003953 5 1 0.001559016 -0.000531847 0.000286637 6 1 0.000310005 -0.000293494 0.000070882 7 1 -0.000075929 0.000047660 0.000269517 8 1 -0.000163413 0.000272344 0.000066755 9 6 0.000850537 0.001473386 -0.000834045 10 6 -0.003096044 -0.000421766 -0.000141480 11 6 -0.011861242 -0.000722096 -0.000921646 12 1 0.000164444 0.000271871 -0.000066740 13 1 0.000076217 0.000047627 -0.000269519 14 1 -0.000310846 -0.000292423 -0.000070865 15 1 -0.001561048 -0.000526788 -0.000286635 16 1 -0.000931961 0.000199495 -0.000003897 ------------------------------------------------------------------- Cartesian Forces: Max 0.011861242 RMS 0.002577864 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 4.71224 # 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 1.391594 1.186922 0.321368 2 6 0 1.442848 0.021651 -0.289472 3 6 0 0.750861 -1.212649 0.226140 4 1 0 0.924610 1.304110 1.278875 5 1 0 1.814161 2.075173 -0.110100 6 1 0 1.908454 -0.056341 -1.256363 7 1 0 1.228135 -2.109658 -0.152009 8 1 0 0.787083 -1.245671 1.308743 9 6 0 -0.754866 -1.210196 -0.226086 10 6 0 -1.442786 0.026401 0.289464 11 6 0 -1.387646 1.191473 -0.321416 12 1 0 -0.791202 -1.243160 -1.308686 13 1 0 -1.235077 -2.105612 0.152117 14 1 0 -1.908675 -0.050014 1.256345 15 1 0 -1.807273 2.081139 0.110007 16 1 0 -0.920253 1.307074 -1.278915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316666 0.000000 3 C 2.485468 1.506054 0.000000 4 H 1.071739 2.091168 2.733591 0.000000 5 H 1.074113 2.094517 3.471807 1.820739 0.000000 6 H 2.074147 1.075989 2.207915 3.040758 2.422017 7 H 3.334403 2.146503 1.084164 3.713942 4.225872 8 H 2.694041 2.142527 1.083712 2.553663 3.754466 9 C 3.263920 2.520201 1.572173 3.377467 4.172170 10 C 3.062930 2.943140 2.520187 2.866364 3.868440 11 C 2.852607 3.062875 3.263868 2.814276 3.328236 12 H 3.650613 2.762159 2.175909 4.015977 4.385871 13 H 4.215309 3.448410 2.178718 4.190470 5.181272 14 H 3.646363 3.691529 3.079963 3.140329 4.499234 15 H 3.328220 3.868380 4.172119 3.071353 3.628122 16 H 2.814246 2.866279 3.377398 3.153699 3.071340 6 7 8 9 10 6 H 0.000000 7 H 2.428691 0.000000 8 H 3.041669 1.753510 0.000000 9 C 3.079956 2.178719 2.175906 0.000000 10 C 3.691509 3.448400 2.762139 1.506053 0.000000 11 C 3.646292 4.215267 3.650553 2.485460 1.316666 12 H 2.949478 2.483232 3.056457 1.083712 2.142529 13 H 4.008132 2.481920 2.483227 1.084164 2.146506 14 H 4.569925 4.008138 2.949483 2.207917 1.075988 15 H 4.499158 5.181229 4.385809 3.471801 2.094518 16 H 3.140222 4.190411 4.015903 2.733578 2.091167 11 12 13 14 15 11 C 0.000000 12 H 2.694047 0.000000 13 H 3.334409 1.753510 0.000000 14 H 2.074148 3.041666 2.428690 0.000000 15 H 1.074113 3.754472 4.225881 2.422021 0.000000 16 H 1.071739 2.553671 3.713946 3.040758 1.820738 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6364620 3.4708341 2.2622020 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7568746950 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.680125300 A.U. after 10 cycles Convg = 0.6638D-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 0.010380115 -0.000752759 0.000713737 2 6 0.002878620 -0.000538229 0.000160222 3 6 -0.000708512 0.001441637 0.000941873 4 1 0.000850228 0.000157716 0.000011680 5 1 0.001353985 -0.000388469 0.000169789 6 1 0.000253229 -0.000268490 0.000053122 7 1 -0.000073442 0.000046865 0.000280680 8 1 -0.000165796 0.000275969 0.000073168 9 6 0.000714313 0.001439952 -0.000941665 10 6 -0.002879819 -0.000527914 -0.000160284 11 6 -0.010383974 -0.000717495 -0.000713867 12 1 0.000166817 0.000275490 -0.000073162 13 1 0.000073619 0.000046690 -0.000280688 14 1 -0.000254064 -0.000267633 -0.000053126 15 1 -0.001355500 -0.000384034 -0.000169806 16 1 -0.000849818 0.000160704 -0.000011674 ------------------------------------------------------------------- Cartesian Forces: Max 0.010383974 RMS 0.002273045 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 5.02654 # 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 1.419562 1.184909 0.323289 2 6 0 1.450684 0.019776 -0.289111 3 6 0 0.748867 -1.208598 0.228989 4 1 0 0.951666 1.309008 1.279761 5 1 0 1.858593 2.065977 -0.106658 6 1 0 1.916563 -0.065130 -1.255354 7 1 0 1.225934 -2.108749 -0.142293 8 1 0 0.781344 -1.236243 1.311933 9 6 0 -0.752856 -1.206150 -0.228934 10 6 0 -1.450627 0.024553 0.289104 11 6 0 -1.415624 1.189554 -0.323338 12 1 0 -0.785429 -1.233749 -1.311876 13 1 0 -1.232873 -2.104709 0.142401 14 1 0 -1.916812 -0.058776 1.255336 15 1 0 -1.851744 2.072089 0.106565 16 1 0 -0.947296 1.312066 -1.279802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316639 0.000000 3 C 2.487489 1.506612 0.000000 4 H 1.071991 2.091052 2.735615 0.000000 5 H 1.074190 2.094425 3.473758 1.821449 0.000000 6 H 2.074060 1.076047 2.207784 3.040738 2.421669 7 H 3.332032 2.145387 1.084304 3.711943 4.222542 8 H 2.691972 2.142182 1.083784 2.551146 3.752002 9 C 3.277424 2.522321 1.569991 3.392282 4.188249 10 C 3.096058 2.958371 2.522310 2.898662 3.908321 11 C 2.907994 3.096010 3.277381 2.861514 3.396405 12 H 3.658641 2.759995 2.174617 4.024884 4.396771 13 H 4.229623 3.449799 2.176650 4.209425 5.197481 14 H 3.680604 3.705606 3.079175 3.177986 4.541286 15 H 3.396395 3.908270 4.188207 3.133335 3.716463 16 H 2.861483 2.898584 3.392222 3.187072 3.133315 6 7 8 9 10 6 H 0.000000 7 H 2.427396 0.000000 8 H 3.041577 1.753198 0.000000 9 C 3.079166 2.176650 2.174615 0.000000 10 C 3.705585 3.449791 2.759979 1.506611 0.000000 11 C 3.680538 4.229588 3.658589 2.487483 1.316639 12 H 2.944422 2.485786 3.056004 1.083784 2.142183 13 H 4.004066 2.475237 2.485781 1.084304 2.145389 14 H 4.582398 4.004074 2.944432 2.207785 1.076047 15 H 4.541219 5.197446 4.396718 3.473754 2.094426 16 H 3.177886 4.209374 4.024819 2.735606 2.091051 11 12 13 14 15 11 C 0.000000 12 H 2.691980 0.000000 13 H 3.332039 1.753198 0.000000 14 H 2.074061 3.041574 2.427393 0.000000 15 H 1.074190 3.752009 4.222550 2.421672 0.000000 16 H 1.071990 2.551157 3.711949 3.040739 1.821448 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6538570 3.4033877 2.2382697 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2218573447 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.681636930 A.U. after 10 cycles Convg = 0.5325D-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 0.009096860 -0.000783972 0.000403362 2 6 0.002642160 -0.000400520 0.000252839 3 6 -0.000589537 0.001382890 0.001034879 4 1 0.000807168 0.000140838 0.000006127 5 1 0.001102575 -0.000439734 0.000148603 6 1 0.000193193 -0.000244913 0.000044587 7 1 -0.000071281 0.000051781 0.000295290 8 1 -0.000170860 0.000271070 0.000068669 9 6 0.000594903 0.001381476 -0.001034737 10 6 -0.002642993 -0.000391064 -0.000252890 11 6 -0.009100542 -0.000753232 -0.000403417 12 1 0.000171853 0.000270570 -0.000068659 13 1 0.000071469 0.000051599 -0.000295306 14 1 -0.000193965 -0.000244258 -0.000044589 15 1 -0.001104188 -0.000436178 -0.000148635 16 1 -0.000806813 0.000143646 -0.000006122 ------------------------------------------------------------------- Cartesian Forces: Max 0.009100542 RMS 0.002004998 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 5.34083 # 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 1.447354 1.182651 0.324792 2 6 0 1.458707 0.017763 -0.288572 3 6 0 0.746905 -1.204187 0.232484 4 1 0 0.980366 1.313785 1.281026 5 1 0 1.901240 2.056314 -0.104578 6 1 0 1.923488 -0.074177 -1.254769 7 1 0 1.223709 -2.107853 -0.130942 8 1 0 0.774661 -1.225702 1.315779 9 6 0 -0.750878 -1.201743 -0.232429 10 6 0 -1.458656 0.022568 0.288564 11 6 0 -1.443427 1.187390 -0.324841 12 1 0 -0.778708 -1.223227 -1.315722 13 1 0 -1.230644 -2.103819 0.131050 14 1 0 -1.923765 -0.067799 1.254751 15 1 0 -1.894429 2.062568 0.104485 16 1 0 -0.975983 1.316943 -1.281067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316552 0.000000 3 C 2.489205 1.507090 0.000000 4 H 1.072221 2.090962 2.737541 0.000000 5 H 1.074085 2.094130 3.475193 1.821883 0.000000 6 H 2.073965 1.076109 2.207530 3.040752 2.421245 7 H 3.329433 2.144368 1.084450 3.709512 4.219009 8 H 2.689745 2.141976 1.083864 2.548042 3.749430 9 C 3.290600 2.524404 1.568281 3.408172 4.202977 10 C 3.129216 2.973906 2.524396 2.932755 3.947098 11 C 2.962880 3.129174 3.290563 2.910250 3.462707 12 H 3.665363 2.757013 2.173660 4.034089 4.405041 13 H 4.243830 3.451058 2.174932 4.229779 5.212574 14 H 3.713878 3.718909 3.077156 3.216122 4.581517 15 H 3.462701 3.947055 4.202942 3.195211 3.801427 16 H 2.910220 2.932684 3.408119 3.223606 3.195186 6 7 8 9 10 6 H 0.000000 7 H 2.426626 0.000000 8 H 3.041961 1.752951 0.000000 9 C 3.077145 2.174932 2.173658 0.000000 10 C 3.718889 3.451052 2.757001 1.507090 0.000000 11 C 3.713817 4.243800 3.665319 2.489201 1.316552 12 H 2.936987 2.489164 3.055774 1.083864 2.141978 13 H 3.998561 2.468301 2.489161 1.084450 2.144370 14 H 4.593374 3.998570 2.937000 2.207532 1.076109 15 H 4.581456 5.212545 4.404997 3.475190 2.094131 16 H 3.216029 4.229735 4.034031 2.737534 2.090962 11 12 13 14 15 11 C 0.000000 12 H 2.689754 0.000000 13 H 3.329440 1.752951 0.000000 14 H 2.073966 3.041957 2.426623 0.000000 15 H 1.074086 3.749437 4.219016 2.421247 0.000000 16 H 1.072220 2.548055 3.709520 3.040752 1.821882 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6730084 3.3376038 2.2148975 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7057848168 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682967315 A.U. after 10 cycles Convg = 0.6114D-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 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.99D-02 4.91D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.57D-03 1.60D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.94D-05 1.00D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.70D-07 4.66D-05. 41 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 9.80D-10 3.90D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 5.06D-12 2.53D-07. Inverted reduced A of dimension 222 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. 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 0.007944689 -0.000784883 0.000235980 2 6 0.002328512 -0.000381866 0.000290664 3 6 -0.000527099 0.001295516 0.001102554 4 1 0.000742547 0.000113654 0.000007335 5 1 0.000940920 -0.000373680 0.000084918 6 1 0.000140008 -0.000215718 0.000034377 7 1 -0.000071168 0.000060484 0.000305782 8 1 -0.000171729 0.000266974 0.000057618 9 6 0.000531991 0.001294219 -0.001102474 10 6 -0.002329397 -0.000373595 -0.000290673 11 6 -0.007948127 -0.000758154 -0.000236025 12 1 0.000172678 0.000266456 -0.000057612 13 1 0.000071380 0.000060290 -0.000305805 14 1 -0.000140679 -0.000215240 -0.000034373 15 1 -0.000942266 -0.000370647 -0.000084941 16 1 -0.000742259 0.000116191 -0.000007326 ------------------------------------------------------------------- Cartesian Forces: Max 0.007948127 RMS 0.001761755 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 5.65512 # 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 1.474969 1.180146 0.325923 2 6 0 1.466651 0.015624 -0.287826 3 6 0 0.744887 -1.199446 0.236602 4 1 0 1.010596 1.318355 1.282660 5 1 0 1.942303 2.046280 -0.103904 6 1 0 1.928950 -0.083333 -1.254572 7 1 0 1.221455 -2.106838 -0.118015 8 1 0 0.767038 -1.214064 1.320170 9 6 0 -0.748842 -1.197008 -0.236546 10 6 0 -1.466605 0.020457 0.287819 11 6 0 -1.471053 1.184979 -0.325973 12 1 0 -0.771043 -1.211613 -1.320114 13 1 0 -1.228386 -2.102810 0.118122 14 1 0 -1.929255 -0.076937 1.254555 15 1 0 -1.935531 2.052669 0.103811 16 1 0 -1.006201 1.321615 -1.282702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316385 0.000000 3 C 2.490674 1.507436 0.000000 4 H 1.072422 2.090817 2.739372 0.000000 5 H 1.073937 2.093713 3.476275 1.822227 0.000000 6 H 2.073751 1.076156 2.207105 3.040666 2.420634 7 H 3.326502 2.143316 1.084541 3.706521 4.215235 8 H 2.687366 2.141785 1.083893 2.544381 3.746876 9 C 3.303417 2.526166 1.566876 3.425004 4.216488 10 C 3.162149 2.989210 2.526160 2.968294 3.984728 11 C 3.017290 3.162111 3.303386 2.960417 3.527344 12 H 3.670766 2.752999 2.172914 4.043440 4.410814 13 H 4.257829 3.451924 2.173456 4.251301 5.226616 14 H 3.745845 3.730909 3.073645 3.254282 4.619786 15 H 3.527341 3.984692 4.216459 3.257080 3.883398 16 H 2.960388 2.968230 3.424959 3.263214 3.257051 6 7 8 9 10 6 H 0.000000 7 H 2.426290 0.000000 8 H 3.042678 1.752688 0.000000 9 C 3.073632 2.173456 2.172912 0.000000 10 C 3.730889 3.451920 2.752990 1.507436 0.000000 11 C 3.745789 4.257805 3.670728 2.490671 1.316385 12 H 2.926991 2.493295 3.055617 1.083893 2.141786 13 H 3.991409 2.461199 2.493293 1.084541 2.143317 14 H 4.602337 3.991419 2.927006 2.207106 1.076156 15 H 4.619732 5.226592 4.410777 3.476273 2.093713 16 H 3.254195 4.251263 4.043389 2.739368 2.090817 11 12 13 14 15 11 C 0.000000 12 H 2.687374 0.000000 13 H 3.326509 1.752688 0.000000 14 H 2.073752 3.042674 2.426285 0.000000 15 H 1.073937 3.746883 4.215242 2.420635 0.000000 16 H 1.072421 2.544395 3.706529 3.040666 1.822226 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6939107 3.2739554 2.1922791 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2163184648 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.684137680 A.U. after 10 cycles Convg = 0.5623D-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 0.006938707 -0.000703509 0.000174557 2 6 0.001998741 -0.000455457 0.000256293 3 6 -0.000504482 0.001212978 0.001125807 4 1 0.000669656 0.000092830 0.000016077 5 1 0.000820944 -0.000279611 0.000026324 6 1 0.000092284 -0.000195329 0.000021709 7 1 -0.000061264 0.000050736 0.000300227 8 1 -0.000172479 0.000260722 0.000067965 9 6 0.000508840 0.001211552 -0.001125794 10 6 -0.001999917 -0.000448457 -0.000256242 11 6 -0.006941567 -0.000680382 -0.000174598 12 1 0.000173388 0.000260196 -0.000067967 13 1 0.000061435 0.000050559 -0.000300248 14 1 -0.000092903 -0.000195011 -0.000021687 15 1 -0.000821957 -0.000276925 -0.000026335 16 1 -0.000669426 0.000095108 -0.000016088 ------------------------------------------------------------------- Cartesian Forces: Max 0.006941567 RMS 0.001546396 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.96941 # 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 1.502408 1.177575 0.326732 2 6 0 1.474363 0.013285 -0.286993 3 6 0 0.742701 -1.194494 0.241361 4 1 0 1.041723 1.322860 1.284472 5 1 0 1.982179 2.036283 -0.104380 6 1 0 1.933076 -0.092818 -1.254774 7 1 0 1.219229 -2.105875 -0.103409 8 1 0 0.758356 -1.201311 1.325210 9 6 0 -0.746639 -1.192062 -0.241306 10 6 0 -1.474324 0.018145 0.286986 11 6 0 -1.498502 1.182498 -0.326781 12 1 0 -0.762317 -1.198886 -1.325154 13 1 0 -1.226157 -2.101854 0.103515 14 1 0 -1.933411 -0.086407 1.254759 15 1 0 -1.975443 2.042804 0.104287 16 1 0 -1.037315 1.326225 -1.284515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316440 0.000000 3 C 2.492218 1.507719 0.000000 4 H 1.072662 2.090853 2.741271 0.000000 5 H 1.073973 2.093739 3.477609 1.822729 0.000000 6 H 2.073773 1.076232 2.206605 3.040794 2.420514 7 H 3.323591 2.142344 1.084694 3.703235 4.211837 8 H 2.685082 2.141753 1.083983 2.540353 3.744794 9 C 3.316030 2.527409 1.565601 3.442538 4.229351 10 C 3.194806 3.004035 2.527404 3.004621 4.021624 11 C 3.071248 3.194772 3.316002 3.011409 3.590760 12 H 3.674952 2.747703 2.172342 4.052642 4.414620 13 H 4.271948 3.452407 2.172258 4.273944 5.240307 14 H 3.776736 3.741638 3.068616 3.292163 4.656707 15 H 3.590759 4.021593 4.229326 3.318802 3.963125 16 H 3.011380 3.004561 3.442497 3.304861 3.318772 6 7 8 9 10 6 H 0.000000 7 H 2.426441 0.000000 8 H 3.043853 1.752596 0.000000 9 C 3.068603 2.172258 2.172341 0.000000 10 C 3.741618 3.452404 2.747696 1.507719 0.000000 11 C 3.776682 4.271927 3.674919 2.492216 1.316440 12 H 2.914358 2.498362 3.055630 1.083983 2.141755 13 H 3.982703 2.454128 2.498360 1.084694 2.142345 14 H 4.609503 3.982714 2.914375 2.206606 1.076232 15 H 4.656657 5.240287 4.414588 3.477607 2.093740 16 H 3.292080 4.273911 4.052596 2.741268 2.090853 11 12 13 14 15 11 C 0.000000 12 H 2.685090 0.000000 13 H 3.323597 1.752596 0.000000 14 H 2.073773 3.043849 2.426437 0.000000 15 H 1.073973 3.744801 4.211843 2.420515 0.000000 16 H 1.072662 2.540367 3.703244 3.040794 1.822729 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7154668 3.2125781 2.1703036 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7393082792 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.685166465 A.U. after 9 cycles Convg = 0.9432D-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 0.006056386 -0.000758521 0.000008443 2 6 0.001731028 -0.000281327 0.000335330 3 6 -0.000444969 0.001104379 0.001141793 4 1 0.000632874 0.000072266 -0.000004043 5 1 0.000664597 -0.000308961 0.000019744 6 1 0.000045836 -0.000166458 0.000028091 7 1 -0.000070402 0.000075282 0.000305972 8 1 -0.000167028 0.000248922 0.000032853 9 6 0.000449012 0.001103215 -0.001141773 10 6 -0.001731795 -0.000275355 -0.000335270 11 6 -0.006059403 -0.000738183 -0.000008510 12 1 0.000167882 0.000248408 -0.000032845 13 1 0.000070651 0.000075058 -0.000305992 14 1 -0.000046322 -0.000166292 -0.000028090 15 1 -0.000665659 -0.000306810 -0.000019744 16 1 -0.000632688 0.000074377 0.000004041 ------------------------------------------------------------------- Cartesian Forces: Max 0.006059403 RMS 0.001359182 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 6.28370 # 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 1.529629 1.174749 0.327261 2 6 0 1.481837 0.010896 -0.285980 3 6 0 0.740421 -1.189281 0.246693 4 1 0 1.074252 1.327073 1.286685 5 1 0 2.020548 2.025936 -0.106030 6 1 0 1.935593 -0.102254 -1.255389 7 1 0 1.216986 -2.104797 -0.087324 8 1 0 0.748794 -1.187562 1.330719 9 6 0 -0.744340 -1.186856 -0.246637 10 6 0 -1.481805 0.015781 0.285974 11 6 0 -1.525735 1.179764 -0.327311 12 1 0 -0.752708 -1.185167 -1.330663 13 1 0 -1.223910 -2.100783 0.087429 14 1 0 -1.935957 -0.095834 1.255375 15 1 0 -2.013850 2.032584 0.105937 16 1 0 -1.069834 1.330548 -1.286729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316398 0.000000 3 C 2.493588 1.507933 0.000000 4 H 1.072877 2.090867 2.743186 0.000000 5 H 1.073901 2.093557 3.478615 1.823058 0.000000 6 H 2.073723 1.076313 2.205973 3.040892 2.420215 7 H 3.320399 2.141440 1.084827 3.699461 4.208209 8 H 2.682749 2.141814 1.084059 2.535991 3.742750 9 C 3.328283 2.528244 1.564575 3.460953 4.241038 10 C 3.227018 3.018332 2.528242 3.042094 4.057199 11 C 3.124698 3.226988 3.328261 3.063759 3.652546 12 H 3.677904 2.741372 2.171982 4.061976 4.416091 13 H 4.285861 3.452490 2.171358 4.297669 5.252975 14 H 3.806056 3.750797 3.062036 3.329715 4.691403 15 H 3.652548 4.057173 4.241019 3.380575 4.039967 16 H 3.063731 3.042040 3.460917 3.349564 3.380543 6 7 8 9 10 6 H 0.000000 7 H 2.427128 0.000000 8 H 3.045380 1.752532 0.000000 9 C 3.062022 2.171358 2.171981 0.000000 10 C 3.750778 3.452488 2.741368 1.507934 0.000000 11 C 3.806007 4.285844 3.677877 2.493587 1.316398 12 H 2.899194 2.504258 3.055727 1.084060 2.141815 13 H 3.972372 2.447147 2.504257 1.084827 2.141441 14 H 4.614420 3.972382 2.899212 2.205974 1.076313 15 H 4.691358 5.252959 4.416065 3.478614 2.093557 16 H 3.329639 4.297641 4.061935 2.743184 2.090867 11 12 13 14 15 11 C 0.000000 12 H 2.682757 0.000000 13 H 3.320405 1.752532 0.000000 14 H 2.073723 3.045376 2.427123 0.000000 15 H 1.073901 3.742756 4.208215 2.420215 0.000000 16 H 1.072877 2.536005 3.699470 3.040892 1.823058 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7385359 3.1534411 2.1491470 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2885384326 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.686070661 A.U. after 9 cycles Convg = 0.7738D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.95D-02 4.94D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.52D-03 1.54D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.64D-05 9.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.68D-07 6.30D-05. 41 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.00D-09 3.95D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 5.22D-12 2.59D-07. Inverted reduced A of dimension 222 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. 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 0.005263917 -0.000752063 -0.000045786 2 6 0.001452419 -0.000226382 0.000345035 3 6 -0.000413500 0.000997022 0.001117171 4 1 0.000575885 0.000048486 -0.000020065 5 1 0.000568420 -0.000265436 -0.000007305 6 1 0.000009710 -0.000137544 0.000033177 7 1 -0.000075039 0.000088566 0.000299559 8 1 -0.000158122 0.000235133 0.000006709 9 6 0.000416945 0.000995781 -0.001117211 10 6 -0.001452887 -0.000221248 -0.000344997 11 6 -0.005266757 -0.000734651 0.000045803 12 1 0.000158925 0.000234645 -0.000006701 13 1 0.000075349 0.000088352 -0.000299589 14 1 -0.000010135 -0.000137494 -0.000033163 15 1 -0.000569339 -0.000263579 0.000007303 16 1 -0.000575791 0.000050412 0.000020059 ------------------------------------------------------------------- Cartesian Forces: Max 0.005266757 RMS 0.001188539 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 6.59799 # 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 1.556659 1.171631 0.327573 2 6 0 1.488936 0.008496 -0.284789 3 6 0 0.738005 -1.183813 0.252465 4 1 0 1.107922 1.330864 1.289159 5 1 0 2.057705 2.015234 -0.108693 6 1 0 1.936522 -0.111475 -1.256287 7 1 0 1.214645 -2.103456 -0.070054 8 1 0 0.738517 -1.172930 1.336456 9 6 0 -0.741905 -1.181394 -0.252409 10 6 0 -1.488911 0.013406 0.284783 11 6 0 -1.552777 1.176736 -0.327623 12 1 0 -0.742382 -1.170567 -1.336402 13 1 0 -1.221565 -2.099448 0.070158 14 1 0 -1.936914 -0.105051 1.256275 15 1 0 -2.051045 2.022005 0.108601 16 1 0 -1.103495 1.334451 -1.289204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316228 0.000000 3 C 2.494785 1.508025 0.000000 4 H 1.073018 2.090727 2.745027 0.000000 5 H 1.073798 2.093204 3.479360 1.823305 0.000000 6 H 2.073468 1.076353 2.205150 3.040759 2.419617 7 H 3.316817 2.140488 1.084872 3.695051 4.204265 8 H 2.680330 2.141806 1.084046 2.531340 3.740736 9 C 3.340135 2.528545 1.563661 3.479904 4.251694 10 C 3.258652 3.031833 2.528543 3.080261 4.091531 11 C 3.177719 3.258626 3.340116 3.117220 3.713030 12 H 3.679714 2.734019 2.171685 4.071161 4.415550 13 H 4.299390 3.451990 2.170608 4.321981 5.264619 14 H 3.833726 3.758220 3.053940 3.366594 4.723953 15 H 3.713033 4.091508 4.251678 3.442451 4.114498 16 H 3.117194 3.080212 3.479873 3.396812 3.442420 6 7 8 9 10 6 H 0.000000 7 H 2.428218 0.000000 8 H 3.047002 1.752383 0.000000 9 C 3.053927 2.170608 2.171685 0.000000 10 C 3.758202 3.451989 2.734017 1.508026 0.000000 11 C 3.833682 4.299375 3.679690 2.494784 1.316228 12 H 2.881774 2.510752 3.055690 1.084046 2.141807 13 H 3.960431 2.440245 2.510751 1.084872 2.140488 14 H 4.616982 3.960441 2.881793 2.205151 1.076353 15 H 4.723913 5.264606 4.415529 3.479359 2.093204 16 H 3.366525 4.321956 4.071126 2.745026 2.090727 11 12 13 14 15 11 C 0.000000 12 H 2.680337 0.000000 13 H 3.316823 1.752383 0.000000 14 H 2.073468 3.046999 2.428213 0.000000 15 H 1.073798 3.740742 4.204270 2.419617 0.000000 16 H 1.073018 2.531353 3.695060 3.040759 1.823305 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7634022 3.0966417 2.1288810 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8707499131 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.686864141 A.U. after 9 cycles Convg = 0.7617D-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 0.004588109 -0.000630754 -0.000017031 2 6 0.001205728 -0.000294124 0.000276053 3 6 -0.000396531 0.000916674 0.001033818 4 1 0.000515079 0.000043381 0.000005713 5 1 0.000498565 -0.000202712 -0.000027626 6 1 -0.000008524 -0.000124287 0.000017786 7 1 -0.000056552 0.000064459 0.000268442 8 1 -0.000148871 0.000216921 0.000031574 9 6 0.000399695 0.000915484 -0.001033864 10 6 -0.001206519 -0.000289957 -0.000275971 11 6 -0.004590454 -0.000615541 0.000017002 12 1 0.000149602 0.000216458 -0.000031576 13 1 0.000056762 0.000064278 -0.000268462 14 1 0.000008160 -0.000124298 -0.000017767 15 1 -0.000499257 -0.000201075 0.000027631 16 1 -0.000514991 0.000045092 -0.000005722 ------------------------------------------------------------------- Cartesian Forces: Max 0.004590454 RMS 0.001037948 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 6.91230 # 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 1.583558 1.168438 0.327833 2 6 0 1.495672 0.006042 -0.283544 3 6 0 0.735470 -1.178254 0.258578 4 1 0 1.142536 1.334446 1.292091 5 1 0 2.094004 2.004575 -0.111958 6 1 0 1.936125 -0.120631 -1.257563 7 1 0 1.212345 -2.102081 -0.051931 8 1 0 0.727668 -1.157733 1.342506 9 6 0 -0.739351 -1.175843 -0.258523 10 6 0 -1.495654 0.010975 0.283538 11 6 0 -1.579689 1.173632 -0.327883 12 1 0 -0.731482 -1.155404 -1.342452 13 1 0 -1.219260 -2.098081 0.052033 14 1 0 -1.936544 -0.114207 1.257553 15 1 0 -2.087381 2.011466 0.111865 16 1 0 -1.138100 1.338148 -1.292138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316309 0.000000 3 C 2.496199 1.508098 0.000000 4 H 1.073245 2.090930 2.747274 0.000000 5 H 1.073823 2.093222 3.480418 1.823655 0.000000 6 H 2.073519 1.076456 2.204273 3.041015 2.419470 7 H 3.313354 2.139650 1.085026 3.690662 4.200661 8 H 2.678279 2.142018 1.084150 2.526978 3.739322 9 C 3.351920 2.528400 1.562848 3.499636 4.261976 10 C 3.289868 3.044608 2.528399 3.119102 4.125106 11 C 3.230499 3.289844 3.351904 3.171858 3.772679 12 H 3.680965 2.725886 2.171581 4.080700 4.413950 13 H 4.313004 3.451203 2.170188 4.347191 5.276021 14 H 3.860139 3.764245 3.044635 3.403016 4.755009 15 H 3.772682 4.125087 4.261962 3.504804 4.187377 16 H 3.171834 3.119058 3.499609 3.446673 3.504775 6 7 8 9 10 6 H 0.000000 7 H 2.429723 0.000000 8 H 3.048984 1.752472 0.000000 9 C 3.044622 2.170188 2.171581 0.000000 10 C 3.764229 3.451203 2.725885 1.508098 0.000000 11 C 3.860099 4.312992 3.680945 2.496199 1.316309 12 H 2.862532 2.517956 3.055834 1.084150 2.142018 13 H 3.947380 2.433830 2.517956 1.085026 2.139650 14 H 4.617728 3.947390 2.862549 2.204274 1.076456 15 H 4.754973 5.276010 4.413932 3.480418 2.093222 16 H 3.402953 4.347170 4.080669 2.747274 2.090931 11 12 13 14 15 11 C 0.000000 12 H 2.678286 0.000000 13 H 3.313359 1.752471 0.000000 14 H 2.073519 3.048981 2.429718 0.000000 15 H 1.073823 3.739327 4.200665 2.419470 0.000000 16 H 1.073244 2.526989 3.690672 3.041015 1.823655 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7885096 3.0417563 2.1091138 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4576232532 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.687557722 A.U. after 9 cycles Convg = 0.5395D-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 0.003974917 -0.000717386 -0.000092771 2 6 0.001036663 -0.000087680 0.000340430 3 6 -0.000337758 0.000800140 0.000968247 4 1 0.000478982 0.000013243 -0.000040057 5 1 0.000399714 -0.000225067 -0.000018902 6 1 -0.000036103 -0.000089270 0.000043654 7 1 -0.000076666 0.000101196 0.000258916 8 1 -0.000130578 0.000195926 -0.000029056 9 6 0.000340464 0.000799062 -0.000968310 10 6 -0.001036787 -0.000084081 -0.000340359 11 6 -0.003977487 -0.000704244 0.000092770 12 1 0.000131224 0.000195507 0.000029059 13 1 0.000077013 0.000100977 -0.000258942 14 1 0.000035862 -0.000089349 -0.000043670 15 1 -0.000400468 -0.000223782 0.000018927 16 1 -0.000478992 0.000014808 0.000040065 ------------------------------------------------------------------- Cartesian Forces: Max 0.003977487 RMS 0.000908449 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 7.22662 # 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 1.610336 1.164910 0.328071 2 6 0 1.502195 0.003688 -0.282186 3 6 0 0.732879 -1.172477 0.264845 4 1 0 1.177908 1.337368 1.295268 5 1 0 2.129481 1.993561 -0.115591 6 1 0 1.934684 -0.129325 -1.259017 7 1 0 1.209872 -2.100414 -0.033340 8 1 0 0.716587 -1.142067 1.348494 9 6 0 -0.736741 -1.170074 -0.264790 10 6 0 -1.502183 0.008643 0.282181 11 6 0 -1.606480 1.170193 -0.328121 12 1 0 -0.720349 -1.139774 -1.348441 13 1 0 -1.216783 -2.096422 0.033443 14 1 0 -1.935128 -0.122905 1.259009 15 1 0 -2.122895 2.000569 0.115499 16 1 0 -1.173466 1.341186 -1.295316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316261 0.000000 3 C 2.497459 1.508128 0.000000 4 H 1.073409 2.090986 2.749389 0.000000 5 H 1.073783 2.093045 3.481239 1.823897 0.000000 6 H 2.073425 1.076540 2.203328 3.041096 2.419094 7 H 3.309581 2.138836 1.085129 3.685724 4.196794 8 H 2.676228 2.142207 1.084198 2.522548 3.737911 9 C 3.363392 2.528013 1.562147 3.519506 4.271543 10 C 3.320668 3.056929 2.528012 3.158281 4.157776 11 C 3.283066 3.320647 3.363377 3.227406 3.831515 12 H 3.681624 2.717371 2.171551 4.090087 4.411263 13 H 4.326164 3.450061 2.169886 4.372375 5.286554 14 H 3.885284 3.769150 3.034506 3.438707 4.784349 15 H 3.831518 4.157759 4.271530 3.567491 4.258656 16 H 3.227385 3.158242 3.519482 3.498585 3.567465 6 7 8 9 10 6 H 0.000000 7 H 2.431630 0.000000 8 H 3.050987 1.752491 0.000000 9 C 3.034494 2.169886 2.171551 0.000000 10 C 3.769135 3.450061 2.717370 1.508128 0.000000 11 C 3.885248 4.326153 3.681606 2.497459 1.316261 12 H 2.842218 2.525485 3.055855 1.084198 2.142208 13 H 3.933404 2.427577 2.525485 1.085129 2.138837 14 H 4.616919 3.933413 2.842234 2.203329 1.076540 15 H 4.784317 5.286545 4.411247 3.481239 2.093045 16 H 3.438651 4.372356 4.090059 2.749389 2.090986 11 12 13 14 15 11 C 0.000000 12 H 2.676234 0.000000 13 H 3.309587 1.752491 0.000000 14 H 2.073425 3.050984 2.431626 0.000000 15 H 1.073783 3.737916 4.196798 2.419093 0.000000 16 H 1.073409 2.522559 3.685733 3.041096 1.823897 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8154812 2.9885432 2.0899533 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0683426403 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.688161465 A.U. after 9 cycles Convg = 0.5181D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.92D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.47D-03 1.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.26D-05 8.12D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.57D-07 5.78D-05. 40 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 9.66D-10 4.35D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 5.10D-12 2.59D-07. Inverted reduced A of dimension 221 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. 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 0.003420067 -0.000703030 -0.000085738 2 6 0.000863564 -0.000017477 0.000324634 3 6 -0.000292588 0.000703036 0.000857710 4 1 0.000427543 -0.000004744 -0.000052261 5 1 0.000336788 -0.000201043 -0.000019588 6 1 -0.000047176 -0.000064782 0.000052995 7 1 -0.000077429 0.000107560 0.000232551 8 1 -0.000111417 0.000172912 -0.000047958 9 6 0.000294984 0.000702182 -0.000857766 10 6 -0.000863491 -0.000014477 -0.000324604 11 6 -0.003422509 -0.000691815 0.000085746 12 1 0.000112008 0.000172578 0.000047955 13 1 0.000077757 0.000107258 -0.000232559 14 1 0.000046987 -0.000064958 -0.000052956 15 1 -0.000337472 -0.000199873 0.000019570 16 1 -0.000427615 -0.000003327 0.000052268 ------------------------------------------------------------------- Cartesian Forces: Max 0.003422509 RMS 0.000786111 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 7.54095 # 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 1.637081 1.160985 0.328434 2 6 0 1.508407 0.001523 -0.280755 3 6 0 0.730275 -1.166501 0.271063 4 1 0 1.214194 1.339417 1.298844 5 1 0 2.164309 1.982173 -0.119345 6 1 0 1.932128 -0.137273 -1.260645 7 1 0 1.207222 -2.098336 -0.014814 8 1 0 0.705610 -1.126195 1.354184 9 6 0 -0.734116 -1.164106 -0.271009 10 6 0 -1.508401 0.006499 0.280751 11 6 0 -1.633238 1.166356 -0.328485 12 1 0 -0.709319 -1.123936 -1.354131 13 1 0 -1.214126 -2.094353 0.014915 14 1 0 -1.932596 -0.130860 1.260639 15 1 0 -2.157761 1.989296 0.119254 16 1 0 -1.209748 1.343355 -1.298894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316063 0.000000 3 C 2.498556 1.508069 0.000000 4 H 1.073483 2.090850 2.751388 0.000000 5 H 1.073697 2.092662 3.481813 1.824038 0.000000 6 H 2.073089 1.076564 2.202247 3.040892 2.418372 7 H 3.305416 2.137953 1.085137 3.680203 4.192553 8 H 2.674135 2.142255 1.084151 2.518127 3.736448 9 C 3.374605 2.527389 1.561502 3.539488 4.280531 10 C 3.350996 3.068623 2.527389 3.197766 4.189531 11 C 3.335649 3.350977 3.374592 3.284207 3.889815 12 H 3.682049 2.708709 2.171520 4.099547 4.407987 13 H 4.338768 3.448522 2.169612 4.397271 5.296217 14 H 3.909023 3.772787 3.023688 3.473537 4.811849 15 H 3.889818 4.189516 4.280521 3.630958 4.328657 16 H 3.284188 3.197731 3.539467 3.552991 3.630934 6 7 8 9 10 6 H 0.000000 7 H 2.433794 0.000000 8 H 3.052809 1.752378 0.000000 9 C 3.023678 2.169612 2.171520 0.000000 10 C 3.772773 3.448522 2.708708 1.508069 0.000000 11 C 3.908991 4.338758 3.682034 2.498556 1.316063 12 H 2.821256 2.533053 3.055650 1.084151 2.142255 13 H 3.918691 2.421534 2.533053 1.085137 2.137954 14 H 4.614434 3.918699 2.821271 2.202248 1.076563 15 H 4.811820 5.296209 4.407974 3.481813 2.092662 16 H 3.473486 4.397254 4.099523 2.751388 2.090850 11 12 13 14 15 11 C 0.000000 12 H 2.674139 0.000000 13 H 3.305421 1.752378 0.000000 14 H 2.073089 3.052807 2.433790 0.000000 15 H 1.073697 3.736451 4.192556 2.418372 0.000000 16 H 1.073483 2.518135 3.680211 3.040892 1.824037 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8445481 2.9368729 2.0713722 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7051331847 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.688683490 A.U. after 9 cycles Convg = 0.6135D-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 0.002961032 -0.000558244 -0.000002886 2 6 0.000714502 -0.000096977 0.000230964 3 6 -0.000261804 0.000636946 0.000703125 4 1 0.000367468 -0.000000667 -0.000011362 5 1 0.000300099 -0.000147949 -0.000022818 6 1 -0.000041986 -0.000057584 0.000027134 7 1 -0.000052018 0.000069379 0.000184745 8 1 -0.000096047 0.000148603 -0.000008683 9 6 0.000263946 0.000636116 -0.000703182 10 6 -0.000714712 -0.000094529 -0.000230900 11 6 -0.002962988 -0.000548486 0.000002879 12 1 0.000096541 0.000148304 0.000008688 13 1 0.000052241 0.000069208 -0.000184761 14 1 0.000041827 -0.000057707 -0.000027128 15 1 -0.000300598 -0.000146953 0.000022829 16 1 -0.000367504 0.000000540 0.000011356 ------------------------------------------------------------------- Cartesian Forces: Max 0.002962988 RMS 0.000675405 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 7.85525 # 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 1.663917 1.156913 0.329169 2 6 0 1.514443 -0.000491 -0.279394 3 6 0 0.727744 -1.160521 0.277058 4 1 0 1.251239 1.340828 1.303161 5 1 0 2.198876 1.970863 -0.122690 6 1 0 1.928815 -0.144580 -1.262636 7 1 0 1.204575 -2.096137 0.003076 8 1 0 0.695027 -1.110609 1.359649 9 6 0 -0.731565 -1.158134 -0.277004 10 6 0 -1.514443 0.004505 0.279390 11 6 0 -1.660088 1.162372 -0.329220 12 1 0 -0.698684 -1.108383 -1.359597 13 1 0 -1.211471 -2.092163 -0.002976 14 1 0 -1.929303 -0.138177 1.262632 15 1 0 -2.192366 1.978101 0.122600 16 1 0 -1.246791 1.344887 -1.303213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316159 0.000000 3 C 2.499927 1.508046 0.000000 4 H 1.073680 2.091146 2.753848 0.000000 5 H 1.073719 2.092664 3.482757 1.824284 0.000000 6 H 2.073137 1.076676 2.201220 3.041194 2.418162 7 H 3.301464 2.137180 1.085270 3.674932 4.188668 8 H 2.672506 2.142490 1.084235 2.514379 3.735553 9 C 3.386033 2.526795 1.560952 3.559950 4.289746 10 C 3.381197 3.080002 2.526795 3.237725 4.221015 11 C 3.388586 3.381181 3.386022 3.342505 3.948153 12 H 3.683120 2.700406 2.171647 4.109880 4.405400 13 H 4.351399 3.447043 2.169546 4.422258 5.305938 14 H 3.931900 3.775737 3.012714 3.507841 4.838288 15 H 3.948156 4.221002 4.289737 3.695708 4.398094 16 H 3.342488 3.237694 3.559932 3.610174 3.695687 6 7 8 9 10 6 H 0.000000 7 H 2.436212 0.000000 8 H 3.054804 1.752482 0.000000 9 C 3.012704 2.169546 2.171647 0.000000 10 C 3.775725 3.447043 2.700406 1.508046 0.000000 11 C 3.931872 4.351390 3.683108 2.499927 1.316159 12 H 2.800369 2.540655 3.055606 1.084235 2.142490 13 H 3.904001 2.416057 2.540655 1.085270 2.137181 14 H 4.611085 3.904009 2.800383 2.201220 1.076676 15 H 4.838263 5.305931 4.405389 3.482757 2.092664 16 H 3.507796 4.422243 4.109860 2.753848 2.091146 11 12 13 14 15 11 C 0.000000 12 H 2.672510 0.000000 13 H 3.301468 1.752482 0.000000 14 H 2.073137 3.054802 2.436208 0.000000 15 H 1.073719 3.735556 4.188672 2.418162 0.000000 16 H 1.073680 2.514386 3.674939 3.041194 1.824284 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8738740 2.8860890 2.0528107 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3316189702 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.689129996 A.U. after 9 cycles Convg = 0.6461D-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 0.002499757 -0.000673993 -0.000039745 2 6 0.000627779 0.000131961 0.000282989 3 6 -0.000197111 0.000535671 0.000599072 4 1 0.000339961 -0.000035426 -0.000065031 5 1 0.000233112 -0.000167289 -0.000006821 6 1 -0.000054572 -0.000020198 0.000062559 7 1 -0.000068826 0.000100926 0.000163622 8 1 -0.000070761 0.000122832 -0.000060960 9 6 0.000198899 0.000535045 -0.000599128 10 6 -0.000627262 0.000134140 -0.000282961 11 6 -0.002502056 -0.000665797 0.000039765 12 1 0.000071167 0.000122609 0.000060968 13 1 0.000069164 0.000100708 -0.000163637 14 1 0.000054535 -0.000020361 -0.000062572 15 1 -0.000233667 -0.000166516 0.000006832 16 1 -0.000340121 -0.000034313 0.000065047 ------------------------------------------------------------------- Cartesian Forces: Max 0.002502056 RMS 0.000583004 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 8.16956 # 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 1.690827 1.152348 0.330370 2 6 0 1.520348 -0.002150 -0.278088 3 6 0 0.725340 -1.154373 0.282645 4 1 0 1.289005 1.340849 1.308147 5 1 0 2.233174 1.959229 -0.125272 6 1 0 1.924823 -0.150672 -1.264865 7 1 0 1.201749 -2.093512 0.019968 8 1 0 0.685196 -1.095324 1.364534 9 6 0 -0.729141 -1.151994 -0.282592 10 6 0 -1.520353 0.002867 0.278085 11 6 0 -1.687015 1.157897 -0.330421 12 1 0 -0.688802 -1.093130 -1.364484 13 1 0 -1.208638 -2.089547 -0.019869 14 1 0 -1.925328 -0.144281 1.264863 15 1 0 -2.226703 1.966581 0.125182 16 1 0 -1.284561 1.345033 -1.308200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316111 0.000000 3 C 2.501081 1.508005 0.000000 4 H 1.073797 2.091245 2.755995 0.000000 5 H 1.073689 2.092482 3.483458 1.824428 0.000000 6 H 2.073015 1.076749 2.200219 3.041265 2.417734 7 H 3.297143 2.136385 1.085333 3.669040 4.184453 8 H 2.670733 2.142595 1.084243 2.510518 3.734441 9 C 3.397346 2.526334 1.560453 3.580172 4.298810 10 C 3.411117 3.091151 2.526334 3.277761 4.251942 11 C 3.441873 3.411103 3.397337 3.402216 4.006507 12 H 3.684744 2.692738 2.171770 4.120550 4.403463 13 H 4.363422 3.445471 2.169409 4.446287 5.315051 14 H 3.953619 3.778039 3.001846 3.541105 4.863164 15 H 4.006509 4.251931 4.298803 3.761801 4.466909 16 H 3.402201 3.277735 3.580156 3.669950 3.761783 6 7 8 9 10 6 H 0.000000 7 H 2.438905 0.000000 8 H 3.056597 1.752446 0.000000 9 C 3.001837 2.169409 2.171770 0.000000 10 C 3.778029 3.445471 2.692738 1.508005 0.000000 11 C 3.953594 4.363415 3.684733 2.501081 1.316111 12 H 2.780141 2.547873 3.055391 1.084243 2.142596 13 H 3.889451 2.410719 2.547873 1.085333 2.136385 14 H 4.606867 3.889457 2.780153 2.200219 1.076749 15 H 4.863142 5.315045 4.403454 3.483458 2.092482 16 H 3.541067 4.446274 4.120533 2.755995 2.091245 11 12 13 14 15 11 C 0.000000 12 H 2.670736 0.000000 13 H 3.297147 1.752446 0.000000 14 H 2.073015 3.056595 2.438902 0.000000 15 H 1.073689 3.734444 4.184456 2.417734 0.000000 16 H 1.073797 2.510524 3.669047 3.041265 1.824428 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9055300 2.8361903 2.0345481 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9747906937 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.689508760 A.U. after 9 cycles Convg = 0.7812D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.88D-02 4.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.39D-03 1.50D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.84D-05 7.42D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.38D-07 5.89D-05. 40 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 8.73D-10 4.48D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.56D-12 2.33D-07. Inverted reduced A of dimension 221 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. 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 0.002094479 -0.000664287 -0.000010586 2 6 0.000517205 0.000208258 0.000260544 3 6 -0.000148734 0.000458595 0.000465319 4 1 0.000296724 -0.000049610 -0.000069892 5 1 0.000189640 -0.000146779 -0.000002137 6 1 -0.000054972 0.000002576 0.000066360 7 1 -0.000057787 0.000087824 0.000128108 8 1 -0.000052833 0.000098791 -0.000053970 9 6 0.000150263 0.000458128 -0.000465359 10 6 -0.000516453 0.000210061 -0.000260527 11 6 -0.002096726 -0.000657421 0.000010602 12 1 0.000053156 0.000098625 0.000053963 13 1 0.000058074 0.000087634 -0.000128119 14 1 0.000055019 0.000002412 -0.000066383 15 1 -0.000190136 -0.000146150 0.000002145 16 1 -0.000296917 -0.000048657 0.000069932 ------------------------------------------------------------------- Cartesian Forces: Max 0.002096726 RMS 0.000494107 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 = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 8.48381 # 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 1.717878 1.147206 0.332274 2 6 0 1.525857 -0.003260 -0.276932 3 6 0 0.723163 -1.148157 0.287598 4 1 0 1.328053 1.339006 1.314291 5 1 0 2.266945 1.947407 -0.126912 6 1 0 1.919413 -0.154865 -1.267661 7 1 0 1.198931 -2.090436 0.035134 8 1 0 0.676524 -1.080814 1.368705 9 6 0 -0.726943 -1.145785 -0.287545 10 6 0 -1.525864 0.001776 0.276929 11 6 0 -1.714083 1.152844 -0.332325 12 1 0 -0.680082 -1.078647 -1.368656 13 1 0 -1.205809 -2.086480 -0.035036 14 1 0 -1.919929 -0.148491 1.267660 15 1 0 -2.260513 1.954870 0.126823 16 1 0 -1.323617 1.343317 -1.314346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315894 0.000000 3 C 2.502029 1.507913 0.000000 4 H 1.073829 2.091123 2.757892 0.000000 5 H 1.073614 2.092085 3.483906 1.824483 0.000000 6 H 2.072630 1.076761 2.199199 3.041025 2.416947 7 H 3.292404 2.135549 1.085349 3.662510 4.179843 8 H 2.668835 2.142571 1.084206 2.506587 3.733153 9 C 3.408684 2.525981 1.560000 3.600426 4.307783 10 C 3.440485 3.101578 2.525981 3.318004 4.281818 11 C 3.495723 3.440473 3.408677 3.464187 4.064739 12 H 3.687519 2.685979 2.171889 4.132294 4.402715 13 H 4.374882 3.443881 2.169210 4.469351 5.323599 14 H 3.973338 3.778928 2.990951 3.572703 4.885441 15 H 4.064741 4.281809 4.307777 3.829775 4.534569 16 H 3.464175 3.317981 3.600413 3.733779 3.829760 6 7 8 9 10 6 H 0.000000 7 H 2.441885 0.000000 8 H 3.058199 1.752329 0.000000 9 C 2.990944 2.169210 2.171889 0.000000 10 C 3.778919 3.443881 2.685980 1.507913 0.000000 11 C 3.973318 4.374876 3.687510 2.502029 1.315894 12 H 2.760607 2.554414 3.055082 1.084206 2.142571 13 H 3.875244 2.405766 2.554414 1.085349 2.135549 14 H 4.600918 3.875249 2.760617 2.199199 1.076761 15 H 4.885422 5.323594 4.402707 3.483905 2.092085 16 H 3.572671 4.469340 4.132280 2.757892 2.091123 11 12 13 14 15 11 C 0.000000 12 H 2.668837 0.000000 13 H 3.292407 1.752329 0.000000 14 H 2.072630 3.058198 2.441882 0.000000 15 H 1.073614 3.733154 4.179845 2.416947 0.000000 16 H 1.073829 2.506591 3.662516 3.041025 1.824483 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9393873 2.7873089 2.0166660 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6363694921 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.689826748 A.U. after 9 cycles Convg = 0.8926D-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 0.001775666 -0.000500175 0.000091630 2 6 0.000399913 0.000106501 0.000151356 3 6 -0.000116940 0.000395209 0.000320693 4 1 0.000243580 -0.000040828 -0.000022982 5 1 0.000170783 -0.000098806 -0.000000196 6 1 -0.000047380 0.000003039 0.000035793 7 1 -0.000034568 0.000053419 0.000086826 8 1 -0.000039668 0.000077732 -0.000021478 9 6 0.000118263 0.000394841 -0.000320729 10 6 -0.000399509 0.000107884 -0.000151333 11 6 -0.001777365 -0.000494349 -0.000091621 12 1 0.000039926 0.000077609 0.000021479 13 1 0.000034739 0.000053302 -0.000086834 14 1 0.000047411 0.000002895 -0.000035803 15 1 -0.000171113 -0.000098239 0.000000204 16 1 -0.000243738 -0.000040033 0.000022993 ------------------------------------------------------------------- Cartesian Forces: Max 0.001777365 RMS 0.000408363 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 8.79808 # 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 1.745102 1.141757 0.335193 2 6 0 1.531023 -0.003863 -0.276082 3 6 0 0.721289 -1.142090 0.291740 4 1 0 1.368176 1.335497 1.322061 5 1 0 2.300443 1.935904 -0.126960 6 1 0 1.912753 -0.157270 -1.271287 7 1 0 1.196292 -2.087174 0.048065 8 1 0 0.669288 -1.067536 1.372171 9 6 0 -0.725049 -1.139723 -0.291688 10 6 0 -1.531032 0.001190 0.276080 11 6 0 -1.741327 1.147484 -0.335244 12 1 0 -0.672802 -1.065392 -1.372122 13 1 0 -1.203160 -2.083227 -0.047968 14 1 0 -1.913274 -0.150917 1.271288 15 1 0 -2.294049 1.943477 0.126871 16 1 0 -1.363754 1.339940 -1.322116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316028 0.000000 3 C 2.503205 1.507863 0.000000 4 H 1.074019 2.091522 2.760156 0.000000 5 H 1.073619 2.092113 3.484692 1.824629 0.000000 6 H 2.072765 1.076886 2.198297 3.041442 2.416850 7 H 3.287800 2.134784 1.085444 3.656130 4.175516 8 H 2.667147 2.142598 1.084247 2.503103 3.732118 9 C 3.420494 2.525922 1.559579 3.621117 4.317431 10 C 3.469501 3.111445 2.525922 3.358549 4.311120 11 C 3.550311 3.469492 3.420487 3.528599 4.123213 12 H 3.692248 2.680484 2.172052 4.145899 4.404360 13 H 4.386295 3.442608 2.169020 4.491817 5.332437 14 H 3.991365 3.778778 2.980413 3.602765 4.905642 15 H 4.123215 4.311112 4.317426 3.900001 4.601505 16 H 3.528589 3.358531 3.621106 3.801991 3.899989 6 7 8 9 10 6 H 0.000000 7 H 2.445104 0.000000 8 H 3.059846 1.752327 0.000000 9 C 2.980407 2.169019 2.172052 0.000000 10 C 3.778771 3.442608 2.680484 1.507863 0.000000 11 C 3.991348 4.386290 3.692240 2.503205 1.316028 12 H 2.742253 2.560172 3.054890 1.084247 2.142598 13 H 3.861960 2.401376 2.560173 1.085444 2.134784 14 H 4.593823 3.861964 2.742261 2.198297 1.076886 15 H 4.905627 5.332433 4.404354 3.484692 2.092113 16 H 3.602738 4.491809 4.145887 2.760155 2.091522 11 12 13 14 15 11 C 0.000000 12 H 2.667149 0.000000 13 H 3.287803 1.752327 0.000000 14 H 2.072765 3.059845 2.445102 0.000000 15 H 1.073619 3.732119 4.175519 2.416850 0.000000 16 H 1.074019 2.503106 3.656134 3.041442 1.824629 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9734518 2.7391060 1.9987448 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2835512317 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690090362 A.U. after 10 cycles Convg = 0.4101D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001415592 -0.000659135 0.000049406 2 6 0.000363389 0.000362980 0.000211384 3 6 -0.000067491 0.000320924 0.000236062 4 1 0.000230264 -0.000084258 -0.000092911 5 1 0.000126474 -0.000107310 0.000006627 6 1 -0.000058644 0.000047942 0.000086268 7 1 -0.000036315 0.000060830 0.000064170 8 1 -0.000022066 0.000054795 -0.000037475 9 6 0.000068568 0.000320716 -0.000236088 10 6 -0.000362170 0.000364275 -0.000211380 11 6 -0.001417790 -0.000654514 -0.000049373 12 1 0.000022237 0.000054692 0.000037451 13 1 0.000036514 0.000060713 -0.000064177 14 1 0.000058838 0.000047754 -0.000086313 15 1 -0.000126843 -0.000106882 -0.000006620 16 1 -0.000230556 -0.000083524 0.000092968 ------------------------------------------------------------------- Cartesian Forces: Max 0.001417790 RMS 0.000355681 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 9.11229 # 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 1.772289 1.135635 0.339266 2 6 0 1.535707 -0.003660 -0.275501 3 6 0 0.719786 -1.136083 0.294933 4 1 0 1.409453 1.329283 1.331556 5 1 0 2.333205 1.924479 -0.125126 6 1 0 1.904509 -0.156936 -1.275689 7 1 0 1.193835 -2.083503 0.058369 8 1 0 0.663785 -1.055649 1.374736 9 6 0 -0.723526 -1.133722 -0.294881 10 6 0 -1.535715 0.001408 0.275500 11 6 0 -1.768533 1.141452 -0.339317 12 1 0 -0.667261 -1.053525 -1.374687 13 1 0 -1.200691 -2.079564 -0.058271 14 1 0 -1.905027 -0.150609 1.275691 15 1 0 -2.326850 1.932160 0.125038 16 1 0 -1.405052 1.333862 -1.331612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316019 0.000000 3 C 2.504083 1.507814 0.000000 4 H 1.074146 2.091725 2.761930 0.000000 5 H 1.073574 2.091969 3.485199 1.824692 0.000000 6 H 2.072753 1.076979 2.197533 3.041654 2.416581 7 H 3.282737 2.134031 1.085490 3.648919 4.170821 8 H 2.665090 2.142478 1.084241 2.499158 3.730645 9 C 3.432378 2.526173 1.559179 3.641606 4.327241 10 C 3.497631 3.120459 2.526173 3.398900 4.339037 11 C 3.605264 3.497622 3.432372 3.595371 4.181300 12 H 3.698846 2.676470 2.172176 4.161042 4.408254 13 H 4.397061 3.441575 2.168673 4.512728 5.340903 14 H 4.006740 3.777095 2.970302 3.630286 4.922488 15 H 4.181301 4.339030 4.327236 3.972292 4.666771 16 H 3.595361 3.398883 3.641596 3.874780 3.972280 6 7 8 9 10 6 H 0.000000 7 H 2.448760 0.000000 8 H 3.061345 1.752215 0.000000 9 C 2.970297 2.168673 2.172176 0.000000 10 C 3.777088 3.441575 2.676470 1.507814 0.000000 11 C 4.006725 4.397057 3.698838 2.504083 1.316019 12 H 2.725375 2.564796 3.054671 1.084241 2.142478 13 H 3.849788 2.397368 2.564796 1.085490 2.134031 14 H 4.584991 3.849792 2.725382 2.197533 1.076979 15 H 4.922474 5.340900 4.408248 3.485199 2.091970 16 H 3.630262 4.512720 4.161030 2.761930 2.091725 11 12 13 14 15 11 C 0.000000 12 H 2.665092 0.000000 13 H 3.282740 1.752215 0.000000 14 H 2.072753 3.061344 2.448757 0.000000 15 H 1.073574 3.730647 4.170824 2.416581 0.000000 16 H 1.074146 2.499161 3.648923 3.041654 1.824692 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0095801 2.6920644 1.9812858 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9476381139 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690308330 A.U. after 10 cycles Convg = 0.1956D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.82D-02 4.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.27D-03 1.46D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.42D-05 6.63D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.16D-07 5.54D-05. 40 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 7.38D-10 4.20D-06. Inverted reduced A of dimension 220 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. 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 0.001127793 -0.000683376 0.000067505 2 6 0.000290774 0.000457561 0.000201457 3 6 -0.000040844 0.000264971 0.000144450 4 1 0.000203169 -0.000105887 -0.000123738 5 1 0.000103778 -0.000078900 0.000002634 6 1 -0.000066005 0.000075455 0.000111730 7 1 -0.000016576 0.000032418 0.000035036 8 1 -0.000013811 0.000035117 -0.000010277 9 6 0.000041713 0.000264844 -0.000144470 10 6 -0.000289234 0.000458511 -0.000201492 11 6 -0.001130048 -0.000679690 -0.000067470 12 1 0.000013945 0.000035140 0.000010312 13 1 0.000016677 0.000032351 -0.000035032 14 1 0.000066245 0.000075252 -0.000111719 15 1 -0.000104021 -0.000078573 -0.000002632 16 1 -0.000203555 -0.000105194 0.000123707 ------------------------------------------------------------------- Cartesian Forces: Max 0.001130048 RMS 0.000308367 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 = 0.31411 NET REACTION COORDINATE UP TO THIS POINT = 9.42640 # 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 1.799249 1.128749 0.344700 2 6 0 1.539224 -0.002249 -0.275383 3 6 0 0.718796 -1.130429 0.296847 4 1 0 1.452609 1.319405 1.343336 5 1 0 2.364300 1.913587 -0.121353 6 1 0 1.892952 -0.152477 -1.281451 7 1 0 1.192013 -2.079468 0.064810 8 1 0 0.660621 -1.046178 1.376268 9 6 0 -0.722517 -1.128070 -0.296795 10 6 0 -1.539225 0.002832 0.275382 11 6 0 -1.795518 1.134654 -0.344750 12 1 0 -0.664065 -1.044061 -1.376220 13 1 0 -1.198857 -2.075535 -0.064714 14 1 0 -1.893452 -0.146186 1.281454 15 1 0 -2.357981 1.921371 0.121266 16 1 0 -1.448245 1.324125 -1.343392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315778 0.000000 3 C 2.504706 1.507759 0.000000 4 H 1.074143 2.091535 2.763206 0.000000 5 H 1.073527 2.091627 3.485486 1.824705 0.000000 6 H 2.072362 1.076970 2.196828 3.041355 2.415909 7 H 3.277153 2.133337 1.085565 3.640725 4.165742 8 H 2.662877 2.142354 1.084266 2.494857 3.729021 9 C 3.444424 2.526540 1.558782 3.662149 4.337154 10 C 3.523905 3.127334 2.526540 3.438744 4.364160 11 C 3.660291 3.523899 3.444420 3.665255 4.238010 12 H 3.708179 2.674266 2.172307 4.178788 4.415130 13 H 4.407232 3.440928 2.168258 4.531941 5.349055 14 H 4.017339 3.771965 2.960073 3.653479 4.933456 15 H 4.238011 4.364155 4.337150 4.046778 4.728516 16 H 3.665248 3.438732 3.662142 3.953919 4.046769 6 7 8 9 10 6 H 0.000000 7 H 2.452963 0.000000 8 H 3.062811 1.752139 0.000000 9 C 2.960069 2.168258 2.172307 0.000000 10 C 3.771961 3.440927 2.674266 1.507760 0.000000 11 C 4.017328 4.407229 3.708174 2.504706 1.315778 12 H 2.709656 2.567813 3.054667 1.084266 2.142354 13 H 3.838995 2.394379 2.567813 1.085565 2.133337 14 H 4.572240 3.838998 2.709662 2.196829 1.076970 15 H 4.933446 5.349053 4.415126 3.485486 2.091627 16 H 3.653461 4.531936 4.178780 2.763206 2.091536 11 12 13 14 15 11 C 0.000000 12 H 2.662878 0.000000 13 H 3.277155 1.752139 0.000000 14 H 2.072362 3.062810 2.452961 0.000000 15 H 1.073527 3.729022 4.165743 2.415909 0.000000 16 H 1.074143 2.494859 3.640728 3.041356 1.824705 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0469586 2.6471175 1.9647362 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6386826329 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690489540 A.U. after 10 cycles Convg = 0.4477D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000941527 -0.000485683 0.000158220 2 6 0.000184378 0.000300001 0.000092753 3 6 -0.000020663 0.000206343 0.000057564 4 1 0.000168421 -0.000083886 -0.000067453 5 1 0.000090987 -0.000048964 0.000011158 6 1 -0.000061685 0.000061282 0.000076513 7 1 -0.000009773 0.000023759 0.000015366 8 1 -0.000005408 0.000025009 -0.000009642 9 6 0.000021359 0.000206295 -0.000057601 10 6 -0.000183369 0.000300658 -0.000092761 11 6 -0.000943134 -0.000482620 -0.000158223 12 1 0.000005491 0.000024991 0.000009664 13 1 0.000009847 0.000023718 -0.000015371 14 1 0.000061900 0.000061091 -0.000076536 15 1 -0.000091161 -0.000048650 -0.000011146 16 1 -0.000168718 -0.000083344 0.000067495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000943134 RMS 0.000240848 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 = 0.31406 NET REACTION COORDINATE UP TO THIS POINT = 9.74046 # 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 1.825690 1.121518 0.351667 2 6 0 1.541727 0.000080 -0.275719 3 6 0 0.718280 -1.125283 0.297521 4 1 0 1.496851 1.306763 1.357628 5 1 0 2.393776 1.903633 -0.115210 6 1 0 1.878758 -0.144782 -1.288521 7 1 0 1.190750 -2.075311 0.067656 8 1 0 0.659642 -1.039038 1.376785 9 6 0 -0.721984 -1.122925 -0.297470 10 6 0 -1.541720 0.005170 0.275718 11 6 0 -1.821983 1.127510 -0.351717 12 1 0 -0.663062 -1.036924 -1.376738 13 1 0 -1.197579 -2.071382 -0.067561 14 1 0 -1.879231 -0.138537 1.288526 15 1 0 -2.387490 1.911514 0.115124 16 1 0 -1.492531 1.311627 -1.357685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316005 0.000000 3 C 2.505474 1.507684 0.000000 4 H 1.074434 2.092189 2.764931 0.000000 5 H 1.073500 2.091713 3.485967 1.824824 0.000000 6 H 2.072811 1.077192 2.196274 3.042194 2.416176 7 H 3.271624 2.132684 1.085642 3.632650 4.160854 8 H 2.660552 2.142104 1.084292 2.490797 3.727276 9 C 3.456811 2.527053 1.558325 3.683199 4.347555 10 C 3.548443 3.132372 2.527053 3.478158 4.386926 11 C 3.714875 3.548438 3.456808 3.737465 4.293126 12 H 3.720233 2.673708 2.172339 4.199387 4.425222 13 H 4.417071 3.440652 2.167696 4.550053 5.357317 14 H 4.023913 3.764176 2.950054 3.673090 4.939587 15 H 4.293126 4.386922 4.347552 4.122820 4.786818 16 H 3.737461 3.478149 3.683194 4.038484 4.122814 6 7 8 9 10 6 H 0.000000 7 H 2.457543 0.000000 8 H 3.064278 1.752072 0.000000 9 C 2.950051 2.167696 2.172339 0.000000 10 C 3.764173 3.440651 2.673708 1.507684 0.000000 11 C 4.023904 4.417068 3.720230 2.505474 1.316005 12 H 2.695282 2.569268 3.054740 1.084292 2.142105 13 H 3.829671 2.392157 2.569268 1.085642 2.132684 14 H 4.556719 3.829673 2.695286 2.196274 1.077192 15 H 4.939579 5.357316 4.425219 3.485967 2.091713 16 H 3.673077 4.550049 4.199381 2.764931 2.092189 11 12 13 14 15 11 C 0.000000 12 H 2.660553 0.000000 13 H 3.271625 1.752072 0.000000 14 H 2.072811 3.064277 2.457541 0.000000 15 H 1.073500 3.727277 4.160856 2.416176 0.000000 16 H 1.074435 2.490798 3.632653 3.042194 1.824824 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0833203 2.6042889 1.9488504 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3269461011 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690640205 A.U. after 10 cycles Convg = 0.5907D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000664331 -0.000724145 0.000093148 2 6 0.000228100 0.000611100 0.000175036 3 6 -0.000002344 0.000157805 0.000019784 4 1 0.000180781 -0.000153687 -0.000230150 5 1 0.000073489 -0.000039301 0.000005919 6 1 -0.000087917 0.000127608 0.000210526 7 1 -0.000001283 0.000009605 0.000000776 8 1 0.000000022 0.000009297 0.000000747 9 6 0.000002822 0.000157787 -0.000019799 10 6 -0.000226095 0.000611972 -0.000175111 11 6 -0.000666703 -0.000722031 -0.000093116 12 1 0.000000013 0.000009305 -0.000000742 13 1 0.000001327 0.000009598 -0.000000777 14 1 0.000088356 0.000127327 -0.000210586 15 1 -0.000073587 -0.000039095 -0.000005912 16 1 -0.000181312 -0.000153145 0.000230257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000724145 RMS 0.000261467 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 = 0.31401 NET REACTION COORDINATE UP TO THIS POINT = 10.05448 # 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 1.851371 1.113701 0.359828 2 6 0 1.543431 0.003464 -0.276147 3 6 0 0.718193 -1.120528 0.297161 4 1 0 1.541286 1.290939 1.373329 5 1 0 2.421659 1.894237 -0.106936 6 1 0 1.862828 -0.133538 -1.295869 7 1 0 1.190059 -2.070948 0.067246 8 1 0 0.660516 -1.034172 1.376513 9 6 0 -0.721882 -1.118171 -0.297110 10 6 0 -1.543413 0.008559 0.276146 11 6 0 -1.847689 1.119777 -0.359878 12 1 0 -0.663921 -1.032055 -1.376466 13 1 0 -1.196874 -2.067021 -0.067151 14 1 0 -1.863264 -0.127345 1.295873 15 1 0 -2.415403 1.902209 0.106850 16 1 0 -1.537017 1.295948 -1.373385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316023 0.000000 3 C 2.505953 1.507666 0.000000 4 H 1.074593 2.092455 2.766007 0.000000 5 H 1.073468 2.091635 3.486244 1.824886 0.000000 6 H 2.072937 1.077319 2.195924 3.042555 2.416138 7 H 3.265720 2.132129 1.085732 3.623741 4.155703 8 H 2.658033 2.141847 1.084336 2.486343 3.725294 9 C 3.469071 2.527874 1.557877 3.703526 4.358052 10 C 3.571120 3.135866 2.527873 3.516202 4.407304 11 C 3.768430 3.571115 3.469067 3.810309 4.346390 12 H 3.734391 2.674958 2.172347 4.221446 4.437982 13 H 4.426184 3.440909 2.167038 4.566004 5.365345 14 H 4.026771 3.754187 2.940707 3.688968 4.941176 15 H 4.346389 4.407298 4.358048 4.199167 4.841790 16 H 3.810305 3.516192 3.703520 4.125581 4.199162 6 7 8 9 10 6 H 0.000000 7 H 2.462571 0.000000 8 H 3.065668 1.751999 0.000000 9 C 2.940705 2.167038 2.172347 0.000000 10 C 3.754184 3.440909 2.674957 1.507666 0.000000 11 C 4.026762 4.426181 3.734387 2.505952 1.316023 12 H 2.682962 2.569210 3.055000 1.084336 2.141847 13 H 3.822287 2.390716 2.569210 1.085732 2.132130 14 H 4.538824 3.822289 2.682965 2.195924 1.077319 15 H 4.941168 5.365342 4.437978 3.486243 2.091635 16 H 3.688954 4.565999 4.221439 2.766006 2.092454 11 12 13 14 15 11 C 0.000000 12 H 2.658033 0.000000 13 H 3.265721 1.751999 0.000000 14 H 2.072937 3.065667 2.462570 0.000000 15 H 1.073467 3.725294 4.155704 2.416138 0.000000 16 H 1.074593 2.486343 3.623742 3.042555 1.824886 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1207369 2.5637566 1.9338390 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0405881564 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690769575 A.U. after 10 cycles Convg = 0.3167D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.74D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.07D-03 1.40D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.04D-05 5.66D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 9.23D-08 4.88D-05. 40 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 5.87D-10 3.68D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 2.75D-12 2.02D-07. Inverted reduced A of dimension 221 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. 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 0.000494000 -0.000754028 0.000095035 2 6 0.000203115 0.000680698 0.000176995 3 6 0.000003458 0.000118408 -0.000009117 4 1 0.000173334 -0.000176127 -0.000301982 5 1 0.000057115 -0.000017706 0.000004213 6 1 -0.000104337 0.000150914 0.000275894 7 1 0.000004875 -0.000002754 -0.000009739 8 1 0.000002285 -0.000000820 0.000006933 9 6 -0.000002968 0.000118461 0.000009121 10 6 -0.000200825 0.000681188 -0.000176895 11 6 -0.000496513 -0.000752332 -0.000095034 12 1 -0.000002293 -0.000000823 -0.000006939 13 1 -0.000004916 -0.000002740 0.000009738 14 1 0.000104833 0.000150552 -0.000275890 15 1 -0.000057242 -0.000017434 -0.000004219 16 1 -0.000173922 -0.000175458 0.000301886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000754028 RMS 0.000261188 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 = 0.31383 NET REACTION COORDINATE UP TO THIS POINT = 10.36831 # 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 1.875677 1.105289 0.368926 2 6 0 1.543130 0.008385 -0.277108 3 6 0 0.718680 -1.116606 0.295338 4 1 0 1.586948 1.270761 1.390591 5 1 0 2.445797 1.886310 -0.097198 6 1 0 1.842074 -0.116985 -1.304400 7 1 0 1.190408 -2.066440 0.062135 8 1 0 0.664020 -1.032768 1.375125 9 6 0 -0.722355 -1.114246 -0.295288 10 6 0 -1.543095 0.013480 0.277107 11 6 0 -1.872024 1.111446 -0.368976 12 1 0 -0.667419 -1.030638 -1.375078 13 1 0 -1.197209 -2.062511 -0.062041 14 1 0 -1.842453 -0.110859 1.304404 15 1 0 -2.439569 1.894361 0.097113 16 1 0 -1.582749 1.275920 -1.390647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315730 0.000000 3 C 2.506167 1.507653 0.000000 4 H 1.074497 2.092064 2.766403 0.000000 5 H 1.073453 2.091358 3.486333 1.824839 0.000000 6 H 2.072463 1.077225 2.195545 3.042023 2.415576 7 H 3.259384 2.131760 1.085862 3.613717 4.150376 8 H 2.655529 2.141660 1.084415 2.481588 3.723369 9 C 3.480989 2.528449 1.557378 3.723349 4.368039 10 C 3.590053 3.135597 2.528449 3.552150 4.422540 11 C 3.819660 3.590050 3.480988 3.884063 4.395209 12 H 3.751143 2.677991 2.172315 4.245884 4.453502 13 H 4.434334 3.441558 2.166354 4.579560 5.372701 14 H 4.022266 3.738659 2.930724 3.698255 4.933788 15 H 4.395209 4.422537 4.368037 4.274904 4.889235 16 H 3.884060 3.552145 3.723345 4.216905 4.274900 6 7 8 9 10 6 H 0.000000 7 H 2.468291 0.000000 8 H 3.066973 1.752001 0.000000 9 C 2.930722 2.166354 2.172315 0.000000 10 C 3.738657 3.441558 2.677991 1.507653 0.000000 11 C 4.022261 4.434333 3.751141 2.506167 1.315730 12 H 2.671575 2.567097 3.055544 1.084415 2.141660 13 H 3.816513 2.390847 2.567097 1.085862 2.131760 14 H 4.514602 3.816514 2.671577 2.195545 1.077225 15 H 4.933783 5.372700 4.453500 3.486333 2.091358 16 H 3.698247 4.579557 4.245881 2.766403 2.092064 11 12 13 14 15 11 C 0.000000 12 H 2.655530 0.000000 13 H 3.259385 1.752001 0.000000 14 H 2.072463 3.066973 2.468291 0.000000 15 H 1.073453 3.723370 4.150377 2.415576 0.000000 16 H 1.074497 2.481588 3.613718 3.042023 1.824839 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1575061 2.5275847 1.9207424 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8063838494 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690885424 A.U. after 10 cycles Convg = 0.3688D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000462497 -0.000495068 0.000166912 2 6 0.000107417 0.000426701 0.000071870 3 6 0.000014990 0.000084932 -0.000047683 4 1 0.000144423 -0.000124949 -0.000192447 5 1 0.000049114 -0.000015581 0.000020880 6 1 -0.000088101 0.000107620 0.000194762 7 1 -0.000003339 0.000014826 -0.000011984 8 1 0.000008783 0.000000367 -0.000016483 9 6 -0.000014692 0.000085005 0.000047659 10 6 -0.000106015 0.000427100 -0.000071900 11 6 -0.000464108 -0.000493595 -0.000166907 12 1 -0.000008786 0.000000392 0.000016499 13 1 0.000003381 0.000014803 0.000011982 14 1 0.000088461 0.000107330 -0.000194788 15 1 -0.000049177 -0.000015405 -0.000020866 16 1 -0.000144846 -0.000124480 0.000192493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000495068 RMS 0.000185966 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 = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 10.68248 # 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 1.899118 1.096816 0.378900 2 6 0 1.542201 0.013799 -0.278075 3 6 0 0.719403 -1.113096 0.292852 4 1 0 1.632304 1.249172 1.408958 5 1 0 2.468544 1.879081 -0.085934 6 1 0 1.820189 -0.098647 -1.313068 7 1 0 1.191086 -2.061917 0.054954 8 1 0 0.668651 -1.032917 1.373171 9 6 0 -0.723067 -1.110734 -0.292802 10 6 0 -1.542148 0.018891 0.278074 11 6 0 -1.895493 1.103049 -0.378950 12 1 0 -0.672051 -1.030772 -1.373124 13 1 0 -1.197872 -2.057985 -0.054860 14 1 0 -1.820508 -0.092592 1.313072 15 1 0 -2.462339 1.887207 0.085849 16 1 0 -1.628176 1.254480 -1.409014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316029 0.000000 3 C 2.506560 1.507597 0.000000 4 H 1.074905 2.092928 2.767561 0.000000 5 H 1.073432 2.091484 3.486560 1.825044 0.000000 6 H 2.073190 1.077559 2.195409 3.043246 2.416119 7 H 3.253282 2.131381 1.085974 3.604346 4.145264 8 H 2.652996 2.141335 1.084478 2.477466 3.721335 9 C 3.492895 2.529077 1.556829 3.743383 4.378147 10 C 3.607548 3.134093 2.529077 3.587428 4.436041 11 C 3.869553 3.607545 3.492893 3.957691 4.442173 12 H 3.769234 2.682009 2.172188 4.271789 4.470731 13 H 4.442101 3.442399 2.165563 4.592379 5.379968 14 H 4.015343 3.721677 2.921203 3.705595 4.923482 15 H 4.442173 4.436039 4.378145 4.350150 4.933881 16 H 3.957688 3.587423 3.743381 4.309492 4.350147 6 7 8 9 10 6 H 0.000000 7 H 2.474204 0.000000 8 H 3.068352 1.751992 0.000000 9 C 2.921201 2.165563 2.172188 0.000000 10 C 3.721675 3.442399 2.682009 1.507597 0.000000 11 C 4.015339 4.442100 3.769232 2.506560 1.316029 12 H 2.661527 2.563970 3.056079 1.084478 2.141335 13 H 3.811927 2.391483 2.563970 1.085974 2.131381 14 H 4.489023 3.811928 2.661528 2.195409 1.077559 15 H 4.923478 5.379967 4.470729 3.486560 2.091484 16 H 3.705588 4.592377 4.271786 2.767561 2.092928 11 12 13 14 15 11 C 0.000000 12 H 2.652996 0.000000 13 H 3.253283 1.751992 0.000000 14 H 2.073191 3.068352 2.474203 0.000000 15 H 1.073432 3.721335 4.145264 2.416119 0.000000 16 H 1.074905 2.477467 3.604347 3.043246 1.825044 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1930310 2.4934038 1.9081882 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5633657050 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690987074 A.U. after 10 cycles Convg = 0.6986D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000255934 -0.000764642 0.000100758 2 6 0.000227813 0.000741762 0.000158668 3 6 0.000021214 0.000045880 -0.000048979 4 1 0.000171955 -0.000205405 -0.000462855 5 1 0.000042189 -0.000006032 0.000023091 6 1 -0.000121528 0.000179665 0.000430258 7 1 -0.000007148 0.000014546 -0.000012222 8 1 0.000011840 -0.000006738 -0.000024039 9 6 -0.000021078 0.000045958 0.000048962 10 6 -0.000225363 0.000742476 -0.000158691 11 6 -0.000258412 -0.000763866 -0.000100726 12 1 -0.000011866 -0.000006659 0.000024062 13 1 0.000007173 0.000014492 0.000012220 14 1 0.000122123 0.000179253 -0.000430286 15 1 -0.000042205 -0.000005873 -0.000023095 16 1 -0.000172641 -0.000204817 0.000462873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000764642 RMS 0.000274947 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 = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 10.99666 # 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 1.922031 1.087941 0.389273 2 6 0 1.541189 0.019763 -0.278472 3 6 0 0.720260 -1.109751 0.290043 4 1 0 1.676661 1.225901 1.426727 5 1 0 2.490966 1.871833 -0.073397 6 1 0 1.798736 -0.078544 -1.320202 7 1 0 1.191967 -2.057230 0.046335 8 1 0 0.673842 -1.034354 1.370979 9 6 0 -0.723913 -1.107386 -0.289994 10 6 0 -1.541117 0.024851 0.278471 11 6 0 -1.918435 1.094249 -0.389322 12 1 0 -0.677247 -1.032190 -1.370932 13 1 0 -1.198738 -2.053296 -0.046244 14 1 0 -1.798989 -0.072561 1.320204 15 1 0 -2.484783 1.880033 0.073312 16 1 0 -1.672608 1.231355 -1.426781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316028 0.000000 3 C 2.506781 1.507626 0.000000 4 H 1.074965 2.093042 2.768037 0.000000 5 H 1.073423 2.091481 3.486737 1.825018 0.000000 6 H 2.073209 1.077588 2.195310 3.043370 2.416129 7 H 3.246953 2.131046 1.086102 3.594351 4.139960 8 H 2.650633 2.141061 1.084555 2.473360 3.719419 9 C 3.504552 2.530076 1.556304 3.762196 4.388406 10 C 3.624339 3.132224 2.530076 3.621479 4.448915 11 C 3.918600 3.624335 3.504549 4.029898 4.488569 12 H 3.788077 2.687291 2.172068 4.297296 4.489378 13 H 4.449297 3.443647 2.164698 4.603335 5.387141 14 H 4.007417 3.704198 2.912664 3.711805 4.911874 15 H 4.488569 4.448911 4.388404 4.424618 4.977918 16 H 4.029895 3.621473 3.762191 4.400017 4.424614 6 7 8 9 10 6 H 0.000000 7 H 2.480079 0.000000 8 H 3.069432 1.751973 0.000000 9 C 2.912662 2.164697 2.172068 0.000000 10 C 3.704196 3.443646 2.687291 1.507626 0.000000 11 C 4.007411 4.449294 3.788075 2.506781 1.316028 12 H 2.653772 2.559944 3.056717 1.084555 2.141060 13 H 3.808866 2.392500 2.559944 1.086102 2.131046 14 H 4.462668 3.808867 2.653774 2.195311 1.077588 15 H 4.911867 5.387138 4.489377 3.486736 2.091482 16 H 3.711796 4.603331 4.297293 2.768035 2.093042 11 12 13 14 15 11 C 0.000000 12 H 2.650632 0.000000 13 H 3.246953 1.751973 0.000000 14 H 2.073209 3.069431 2.480079 0.000000 15 H 1.073423 3.719418 4.139961 2.416129 0.000000 16 H 1.074965 2.473358 3.594352 3.043370 1.825018 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2308080 2.4604506 1.8958657 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3405697463 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691081996 A.U. after 10 cycles Convg = 0.2401D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.65D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.81D-03 1.30D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 7.86D-06 5.68D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 7.25D-08 4.56D-05. 41 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 4.52D-10 2.99D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 1.96D-12 2.00D-07. Inverted reduced A of dimension 222 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. 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 0.000188955 -0.000758093 0.000085729 2 6 0.000216592 0.000746595 0.000175670 3 6 0.000023761 0.000026726 -0.000037189 4 1 0.000153091 -0.000203019 -0.000477217 5 1 0.000020713 -0.000002278 0.000017494 6 1 -0.000122586 0.000176251 0.000439744 7 1 -0.000013420 0.000021244 -0.000005392 8 1 0.000009888 -0.000008267 -0.000035433 9 6 -0.000023644 0.000026802 0.000037215 10 6 -0.000214128 0.000747288 -0.000175670 11 6 -0.000191555 -0.000757282 -0.000085724 12 1 -0.000009888 -0.000008293 0.000035387 13 1 0.000013530 0.000021250 0.000005394 14 1 0.000123169 0.000175808 -0.000439720 15 1 -0.000020722 -0.000002250 -0.000017489 16 1 -0.000153756 -0.000202480 0.000477202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000758093 RMS 0.000273108 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 NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.921562 1.087697 0.388986 2 6 0 1.540523 0.020185 -0.278394 3 6 0 0.720283 -1.109908 0.289976 4 1 0 1.677195 1.224476 1.426132 5 1 0 2.489495 1.872243 -0.073795 6 1 0 1.796920 -0.076933 -1.319888 7 1 0 1.192182 -2.057165 0.045931 8 1 0 0.673960 -1.034841 1.370901 9 6 0 -0.723936 -1.107543 -0.289926 10 6 0 -1.540449 0.025272 0.278392 11 6 0 -1.917967 1.094004 -0.389035 12 1 0 -0.677366 -1.032677 -1.370855 13 1 0 -1.198952 -2.053230 -0.045838 14 1 0 -1.797167 -0.070955 1.319890 15 1 0 -2.483312 1.880437 0.073711 16 1 0 -1.673149 1.229932 -1.426186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315358 0.000000 3 C 2.506460 1.507630 0.000000 4 H 1.074289 2.091507 2.766926 0.000000 5 H 1.073418 2.091058 3.486497 1.824613 0.000000 6 H 2.071750 1.076978 2.194959 3.041155 2.414890 7 H 3.246512 2.131177 1.086068 3.592960 4.139759 8 H 2.650629 2.141071 1.084519 2.472659 3.719469 9 C 3.504091 2.529759 1.556297 3.761462 4.387707 10 C 3.623051 3.130883 2.529758 3.620585 4.446998 11 C 3.917567 3.623049 3.504090 4.029521 4.486730 12 H 3.787803 2.687196 2.172037 4.296724 4.488868 13 H 4.448831 3.443524 2.164738 4.602420 5.386534 14 H 4.004747 3.701755 2.911649 3.709531 4.908548 15 H 4.486731 4.446996 4.387705 4.423703 4.975001 16 H 4.029519 3.620580 3.761459 4.400063 4.423700 6 7 8 9 10 6 H 0.000000 7 H 2.480421 0.000000 8 H 3.069034 1.751927 0.000000 9 C 2.911648 2.164738 2.172037 0.000000 10 C 3.701754 3.443524 2.687196 1.507630 0.000000 11 C 4.004743 4.448830 3.787801 2.506460 1.315358 12 H 2.652949 2.559700 3.056683 1.084519 2.141071 13 H 3.808438 2.392897 2.559700 1.086068 2.131177 14 H 4.459363 3.808439 2.652951 2.194959 1.076978 15 H 4.908544 5.386533 4.488866 3.486497 2.091058 16 H 3.709524 4.602418 4.296721 2.766926 2.091507 11 12 13 14 15 11 C 0.000000 12 H 2.650629 0.000000 13 H 3.246513 1.751927 0.000000 14 H 2.071750 3.069034 2.480420 0.000000 15 H 1.073418 3.719469 4.139759 2.414890 0.000000 16 H 1.074289 2.472659 3.592961 3.041155 1.824613 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2318471 2.4619791 1.8967363 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3895883916 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691084960 A.U. after 8 cycles Convg = 0.9758D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000460877 -0.000193707 0.000214168 2 6 -0.000054475 0.000139130 -0.000015416 3 6 0.000021437 0.000063435 -0.000074297 4 1 0.000081788 -0.000045790 0.000028938 5 1 0.000032935 -0.000012627 0.000021713 6 1 -0.000047008 0.000040639 -0.000008247 7 1 0.000001111 0.000012187 -0.000018754 8 1 0.000011019 -0.000004079 -0.000009982 9 6 -0.000021245 0.000063509 0.000074282 10 6 0.000054943 0.000138960 0.000015409 11 6 -0.000461521 -0.000192202 -0.000214159 12 1 -0.000011037 -0.000004044 0.000009976 13 1 -0.000001088 0.000012179 0.000018760 14 1 0.000047164 0.000040474 0.000008236 15 1 -0.000032980 -0.000012518 -0.000021711 16 1 -0.000081919 -0.000045545 -0.000028915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000461521 RMS 0.000119787 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000125 Magnitude of corrector gradient = 0.0008268677 Magnitude of analytic gradient = 0.0008299118 Magnitude of difference = 0.0000175880 Angle between gradients (degrees)= 1.1981 Pt 36 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: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31364 NET REACTION COORDINATE UP TO THIS POINT = 11.31031 # OF POINTS ALONG THE PATH = 36 # 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 1.943545 1.078848 0.399277 2 6 0 1.538187 0.026654 -0.279369 3 6 0 0.721320 -1.107022 0.286646 4 1 0 1.722555 1.199775 1.444474 5 1 0 2.509104 1.866171 -0.061669 6 1 0 1.771956 -0.054829 -1.328281 7 1 0 1.193491 -2.052544 0.035879 8 1 0 0.680071 -1.037341 1.368235 9 6 0 -0.724963 -1.104653 -0.286597 10 6 0 -1.538092 0.031733 0.279368 11 6 0 -1.939979 1.085228 -0.399326 12 1 0 -0.683486 -1.035158 -1.368189 13 1 0 -1.200247 -2.048604 -0.035786 14 1 0 -1.772130 -0.048934 1.328283 15 1 0 -2.502941 1.874430 0.061585 16 1 0 -1.718589 1.205379 -1.444527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316051 0.000000 3 C 2.506900 1.507603 0.000000 4 H 1.075126 2.093285 2.768456 0.000000 5 H 1.073408 2.091387 3.486742 1.825160 0.000000 6 H 2.073434 1.077731 2.195208 3.043788 2.416183 7 H 3.240410 2.131023 1.086206 3.583522 4.134813 8 H 2.648302 2.140806 1.084616 2.469266 3.717576 9 C 3.515542 2.530169 1.555747 3.781183 4.397224 10 C 3.637668 3.126612 2.530169 3.654260 4.456598 11 C 3.964791 3.637665 3.515540 4.102058 4.529705 12 H 3.807132 2.692360 2.171894 4.323776 4.507476 13 H 4.455745 3.444567 2.164014 4.613665 5.393090 14 H 3.992641 3.680823 2.902042 3.712896 4.891683 15 H 4.529705 4.456595 4.397222 4.496928 5.013567 16 H 4.102055 3.654255 3.781179 4.493088 4.496925 6 7 8 9 10 6 H 0.000000 7 H 2.487251 0.000000 8 H 3.070626 1.751973 0.000000 9 C 2.902041 2.164014 2.171894 0.000000 10 C 3.680821 3.444567 2.692360 1.507603 0.000000 11 C 3.992637 4.455743 3.807129 2.506900 1.316051 12 H 2.644207 2.555294 3.057338 1.084616 2.140806 13 H 3.805216 2.394814 2.555293 1.086206 2.131023 14 H 4.429211 3.805216 2.644208 2.195207 1.077731 15 H 4.891678 5.393088 4.507474 3.486742 2.091387 16 H 3.712889 4.613662 4.323772 2.768455 2.093284 11 12 13 14 15 11 C 0.000000 12 H 2.648303 0.000000 13 H 3.240411 1.751973 0.000000 14 H 2.073434 3.070626 2.487250 0.000000 15 H 1.073408 3.717577 4.134814 2.416183 0.000000 16 H 1.075126 2.469266 3.583523 3.043788 1.825160 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2673420 2.4318250 1.8855067 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1631320774 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691170096 A.U. after 10 cycles Convg = 0.8348D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000111488 -0.000771087 0.000076107 2 6 0.000245188 0.000769237 0.000159481 3 6 0.000029847 0.000009208 -0.000079531 4 1 0.000151870 -0.000203176 -0.000577726 5 1 0.000038356 -0.000006712 0.000043314 6 1 -0.000110266 0.000180113 0.000552877 7 1 -0.000013943 0.000030856 -0.000017955 8 1 0.000019664 -0.000009275 -0.000047568 9 6 -0.000029773 0.000009331 0.000079546 10 6 -0.000242640 0.000770001 -0.000159520 11 6 -0.000114000 -0.000770703 -0.000076063 12 1 -0.000019698 -0.000009184 0.000047603 13 1 0.000014046 0.000030807 0.000017935 14 1 0.000110813 0.000179747 -0.000552864 15 1 -0.000038372 -0.000006570 -0.000043316 16 1 -0.000152580 -0.000202591 0.000577680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000771087 RMS 0.000292494 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 Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31410 NET REACTION COORDINATE UP TO THIS POINT = 11.62441 # OF POINTS ALONG THE PATH = 37 # 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 1.964995 1.069493 0.409851 2 6 0 1.535977 0.033795 -0.279529 3 6 0 0.722544 -1.104237 0.282773 4 1 0 1.766182 1.173301 1.461334 5 1 0 2.529016 1.859768 -0.047892 6 1 0 1.748474 -0.030847 -1.334090 7 1 0 1.194945 -2.047536 0.023622 8 1 0 0.687107 -1.041568 1.365078 9 6 0 -0.726179 -1.101864 -0.282723 10 6 0 -1.535858 0.038868 0.279527 11 6 0 -1.961459 1.075944 -0.409898 12 1 0 -0.690535 -1.039360 -1.365032 13 1 0 -1.201685 -2.043589 -0.023530 14 1 0 -1.748570 -0.025028 1.334091 15 1 0 -2.522873 1.868094 0.047809 16 1 0 -1.762302 1.179052 -1.461386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316044 0.000000 3 C 2.506978 1.507639 0.000000 4 H 1.075138 2.093340 2.768640 0.000000 5 H 1.073398 2.091401 3.486834 1.825080 0.000000 6 H 2.073393 1.077698 2.195210 3.043794 2.416191 7 H 3.233886 2.130761 1.086340 3.573110 4.129393 8 H 2.646136 2.140496 1.084697 2.465626 3.715759 9 C 3.526594 2.531221 1.555181 3.798680 4.407119 10 C 3.651732 3.122297 2.531221 3.686065 4.466104 11 C 4.011119 3.651729 3.526593 4.172085 4.572722 12 H 3.827441 2.699506 2.171695 4.349674 4.528278 13 H 4.461722 3.446136 2.163067 4.621843 5.399530 14 H 3.980297 3.659984 2.894195 3.715597 4.874431 15 H 4.572723 4.466102 4.407118 4.569112 5.052802 16 H 4.172083 3.686060 3.798678 4.581760 4.569108 6 7 8 9 10 6 H 0.000000 7 H 2.493353 0.000000 8 H 3.071411 1.751964 0.000000 9 C 2.894193 2.163067 2.171695 0.000000 10 C 3.659981 3.446137 2.699507 1.507639 0.000000 11 C 3.980291 4.461721 3.827440 2.506978 1.316044 12 H 2.639473 2.549473 3.058006 1.084697 2.140496 13 H 3.804226 2.397097 2.549473 1.086340 2.130761 14 H 4.398698 3.804228 2.639477 2.195210 1.077698 15 H 4.874426 5.399529 4.528278 3.486834 2.091401 16 H 3.715589 4.621842 4.349673 2.768641 2.093340 11 12 13 14 15 11 C 0.000000 12 H 2.646137 0.000000 13 H 3.233887 1.751964 0.000000 14 H 2.073393 3.071411 2.493353 0.000000 15 H 1.073398 3.715760 4.129394 2.416190 0.000000 16 H 1.075138 2.465627 3.573112 3.043794 1.825080 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3066608 2.4026780 1.8743820 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9744651416 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691253165 A.U. after 10 cycles Convg = 0.2371D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068577 -0.000740980 0.000054075 2 6 0.000254710 0.000737455 0.000187200 3 6 0.000028877 -0.000002720 -0.000040753 4 1 0.000134778 -0.000197056 -0.000562541 5 1 0.000017896 -0.000005321 0.000031664 6 1 -0.000110742 0.000169483 0.000528900 7 1 -0.000026391 0.000044586 -0.000000826 8 1 0.000014644 -0.000006065 -0.000066408 9 6 -0.000028928 -0.000002637 0.000040736 10 6 -0.000252263 0.000738313 -0.000187255 11 6 -0.000071014 -0.000740795 -0.000054035 12 1 -0.000014679 -0.000006006 0.000066388 13 1 0.000026553 0.000044499 0.000000843 14 1 0.000111324 0.000169080 -0.000528876 15 1 -0.000017927 -0.000005240 -0.000031657 16 1 -0.000135416 -0.000196597 0.000562547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000740980 RMS 0.000281798 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 Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31409 NET REACTION COORDINATE UP TO THIS POINT = 11.93850 # OF POINTS ALONG THE PATH = 38 # 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 1.986073 1.059856 0.420381 2 6 0 1.533412 0.041122 -0.279100 3 6 0 0.723628 -1.101499 0.279231 4 1 0 1.810122 1.145650 1.477662 5 1 0 2.547948 1.853462 -0.034209 6 1 0 1.723865 -0.005829 -1.338876 7 1 0 1.196410 -2.042437 0.011918 8 1 0 0.693545 -1.045806 1.362121 9 6 0 -0.727254 -1.099121 -0.279182 10 6 0 -1.533268 0.046187 0.279098 11 6 0 -1.982569 1.066376 -0.420428 12 1 0 -0.696988 -1.043576 -1.362075 13 1 0 -1.203133 -2.038485 -0.011827 14 1 0 -1.723876 -0.000090 1.338876 15 1 0 -2.541826 1.861850 0.034127 16 1 0 -1.806336 1.151544 -1.477714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316052 0.000000 3 C 2.507019 1.507669 0.000000 4 H 1.075251 2.093505 2.768824 0.000000 5 H 1.073390 2.091371 3.486858 1.825142 0.000000 6 H 2.073505 1.077777 2.195276 3.044049 2.416243 7 H 3.227171 2.130606 1.086436 3.562155 4.123932 8 H 2.644109 2.140186 1.084739 2.462229 3.714068 9 C 3.537331 2.531949 1.554635 3.816252 4.416413 10 C 3.665139 3.117072 2.531949 3.718015 4.474453 11 C 4.056737 3.665138 3.537330 4.241879 4.614570 12 H 3.847127 2.706305 2.171495 4.375205 4.548150 13 H 4.467388 3.447445 2.162190 4.630011 5.405401 14 H 3.966212 3.637234 2.885520 3.717677 4.854843 15 H 4.614570 4.474452 4.416413 4.640710 5.090240 16 H 4.241878 3.718014 3.816251 4.670444 4.640709 6 7 8 9 10 6 H 0.000000 7 H 2.500126 0.000000 8 H 3.072214 1.751912 0.000000 9 C 2.885520 2.162190 2.171495 0.000000 10 C 3.637233 3.447445 2.706305 1.507669 0.000000 11 C 3.966211 4.467388 3.847126 2.507019 1.316052 12 H 2.634006 2.543725 3.058567 1.084739 2.140186 13 H 3.802640 2.399664 2.543725 1.086436 2.130606 14 H 4.365468 3.802640 2.634006 2.195276 1.077777 15 H 4.854841 5.405401 4.548149 3.486859 2.091371 16 H 3.717675 4.630011 4.375205 2.768825 2.093506 11 12 13 14 15 11 C 0.000000 12 H 2.644110 0.000000 13 H 3.227172 1.751912 0.000000 14 H 2.073505 3.072214 2.500125 0.000000 15 H 1.073390 3.714069 4.123933 2.416243 0.000000 16 H 1.075251 2.462230 3.562157 3.044050 1.825142 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3478609 2.3748084 1.8636563 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7997578364 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691330076 A.U. after 10 cycles Convg = 0.2369D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.55D-02 4.95D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.73D-03 1.20D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 8.00D-06 5.77D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 5.86D-08 4.47D-05. 42 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 3.46D-10 2.86D-06. Inverted reduced A of dimension 222 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. 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 0.000037796 -0.000719956 0.000079249 2 6 0.000252752 0.000726233 0.000151413 3 6 0.000029970 -0.000014605 -0.000045985 4 1 0.000120414 -0.000188036 -0.000627473 5 1 0.000007189 -0.000000699 0.000036446 6 1 -0.000106281 0.000163832 0.000587482 7 1 -0.000024309 0.000037866 0.000003944 8 1 0.000012466 -0.000005172 -0.000056984 9 6 -0.000030022 -0.000014466 0.000045972 10 6 -0.000250401 0.000727159 -0.000151429 11 6 -0.000040128 -0.000719917 -0.000079217 12 1 -0.000012474 -0.000005129 0.000057006 13 1 0.000024406 0.000037780 -0.000003954 14 1 0.000106836 0.000163483 -0.000587662 15 1 -0.000007179 -0.000000701 -0.000036460 16 1 -0.000121034 -0.000187672 0.000627653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727159 RMS 0.000287052 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 1.985594 1.059655 0.419898 2 6 0 1.532702 0.041531 -0.279006 3 6 0 0.723646 -1.101672 0.279158 4 1 0 1.810731 1.144262 1.476595 5 1 0 2.546440 1.853947 -0.034710 6 1 0 1.721918 -0.004211 -1.338256 7 1 0 1.196608 -2.042364 0.011576 8 1 0 0.693664 -1.046240 1.362001 9 6 0 -0.727272 -1.099294 -0.279109 10 6 0 -1.532557 0.046593 0.279004 11 6 0 -1.982090 1.066174 -0.419946 12 1 0 -0.697108 -1.044009 -1.361954 13 1 0 -1.203331 -2.038411 -0.011485 14 1 0 -1.721924 0.001521 1.338256 15 1 0 -2.540317 1.862330 0.034627 16 1 0 -1.806949 1.150157 -1.476646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315354 0.000000 3 C 2.506722 1.507658 0.000000 4 H 1.074404 2.091758 2.767640 0.000000 5 H 1.073367 2.090980 3.486657 1.824545 0.000000 6 H 2.071821 1.076989 2.194766 3.041425 2.414917 7 H 3.226724 2.130732 1.086368 3.560620 4.123764 8 H 2.644132 2.140125 1.084675 2.461558 3.714117 9 C 3.536851 2.531594 1.554616 3.815430 4.415717 10 C 3.663814 3.115641 2.531594 3.717079 4.472490 11 C 4.055601 3.663812 3.536850 4.241281 4.612654 12 H 3.846725 2.706147 2.171432 4.374375 4.547564 13 H 4.466917 3.447261 2.162220 4.629078 5.404792 14 H 3.963422 3.634519 2.884360 3.715460 4.851334 15 H 4.612655 4.472489 4.415717 4.639667 5.087236 16 H 4.241280 3.717077 3.815428 4.670041 4.639666 6 7 8 9 10 6 H 0.000000 7 H 2.500413 0.000000 8 H 3.071566 1.751818 0.000000 9 C 2.884360 2.162219 2.171432 0.000000 10 C 3.634518 3.447261 2.706147 1.507658 0.000000 11 C 3.963419 4.466916 3.846724 2.506722 1.315354 12 H 2.633141 2.543513 3.058462 1.084675 2.140125 13 H 3.802022 2.400053 2.543513 1.086368 2.130732 14 H 4.361627 3.802023 2.633141 2.194766 1.076989 15 H 4.851332 5.404792 4.547563 3.486657 2.090980 16 H 3.715457 4.629077 4.374374 2.767640 2.091758 11 12 13 14 15 11 C 0.000000 12 H 2.644132 0.000000 13 H 3.226725 1.751818 0.000000 14 H 2.071821 3.071566 2.500412 0.000000 15 H 1.073367 3.714117 4.123765 2.414917 0.000000 16 H 1.074404 2.461558 3.560621 3.041425 1.824545 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3490769 2.3764027 1.8645160 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8543007989 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691334056 A.U. after 8 cycles Convg = 0.6859D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000348710 -0.000170324 0.000168334 2 6 -0.000063305 0.000132600 0.000003420 3 6 0.000019941 0.000045430 -0.000071559 4 1 0.000065793 -0.000042873 0.000018446 5 1 0.000023129 -0.000008968 0.000018474 6 1 -0.000041120 0.000038768 -0.000001296 7 1 0.000001121 0.000011120 -0.000018961 8 1 0.000010476 -0.000006351 -0.000010255 9 6 -0.000019718 0.000045371 0.000071561 10 6 0.000063747 0.000132396 -0.000003421 11 6 -0.000349343 -0.000169059 -0.000168333 12 1 -0.000010500 -0.000006316 0.000010253 13 1 -0.000001088 0.000011130 0.000018958 14 1 0.000041249 0.000038633 0.000001296 15 1 -0.000023158 -0.000008894 -0.000018473 16 1 -0.000065934 -0.000042662 -0.000018443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349343 RMS 0.000095640 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000157 Magnitude of corrector gradient = 0.0006604778 Magnitude of analytic gradient = 0.0006626142 Magnitude of difference = 0.0000184855 Angle between gradients (degrees)= 1.5903 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 = 0.31456 NET REACTION COORDINATE UP TO THIS POINT = 12.25307 # 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 2.006133 1.050114 0.429908 2 6 0 1.529171 0.049196 -0.279162 3 6 0 0.724865 -1.099224 0.275223 4 1 0 1.855644 1.115802 1.492628 5 1 0 2.563454 1.848526 -0.021837 6 1 0 1.694670 0.022116 -1.343870 7 1 0 1.198370 -2.037317 -0.001032 8 1 0 0.700794 -1.051033 1.358681 9 6 0 -0.728483 -1.096842 -0.275174 10 6 0 -1.529001 0.054247 0.279160 11 6 0 -2.002662 1.056700 -0.429954 12 1 0 -0.704253 -1.048780 -1.358634 13 1 0 -1.205076 -2.033357 0.001123 14 1 0 -1.694589 0.027760 1.343868 15 1 0 -2.557349 1.856964 0.021755 16 1 0 -1.851957 1.121845 -1.492678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316096 0.000000 3 C 2.507036 1.507687 0.000000 4 H 1.075331 2.093675 2.768949 0.000000 5 H 1.073378 2.091302 3.486816 1.825235 0.000000 6 H 2.073662 1.077833 2.195310 3.044303 2.416263 7 H 3.220314 2.130804 1.086528 3.550379 4.118697 8 H 2.642225 2.139917 1.084797 2.459023 3.712516 9 C 3.547490 2.531881 1.554078 3.833879 4.424502 10 C 3.675820 3.108725 2.531881 3.749030 4.478641 11 C 4.099982 3.675820 3.547490 4.311188 4.652200 12 H 3.866579 2.712747 2.171269 4.400930 4.567201 13 H 4.472529 3.448434 2.161575 4.637866 5.410302 14 H 3.946628 3.609337 2.875039 3.716197 4.828174 15 H 4.652200 4.478641 4.424502 4.710340 5.120996 16 H 4.311188 3.749030 3.833879 4.760084 4.710339 6 7 8 9 10 6 H 0.000000 7 H 2.508145 0.000000 8 H 3.072982 1.751901 0.000000 9 C 2.875039 2.161575 2.171269 0.000000 10 C 3.609337 3.448434 2.712747 1.507688 0.000000 11 C 3.946628 4.472530 3.866579 2.507037 1.316096 12 H 2.627141 2.537768 3.059079 1.084797 2.139917 13 H 3.800330 2.403450 2.537768 1.086528 2.130804 14 H 4.325626 3.800330 2.627141 2.195310 1.077833 15 H 4.828174 5.410302 4.567200 3.486817 2.091302 16 H 3.716196 4.637866 4.400930 2.768950 2.093675 11 12 13 14 15 11 C 0.000000 12 H 2.642226 0.000000 13 H 3.220315 1.751901 0.000000 14 H 2.073662 3.072982 2.508145 0.000000 15 H 1.073378 3.712518 4.118697 2.416263 0.000000 16 H 1.075331 2.459025 3.550380 3.044303 1.825235 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3885945 2.3503483 1.8543832 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6622943091 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691401682 A.U. after 10 cycles Convg = 0.8704D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010463 -0.000738378 0.000036812 2 6 0.000284789 0.000746159 0.000169614 3 6 0.000032024 -0.000018634 -0.000076306 4 1 0.000100272 -0.000168638 -0.000677767 5 1 0.000027909 -0.000009679 0.000057495 6 1 -0.000073958 0.000146670 0.000649220 7 1 -0.000024910 0.000049468 -0.000011339 8 1 0.000021918 -0.000007580 -0.000071746 9 6 -0.000032208 -0.000018289 0.000076309 10 6 -0.000282353 0.000747102 -0.000169671 11 6 0.000008161 -0.000738653 -0.000036764 12 1 -0.000021951 -0.000007506 0.000071732 13 1 0.000025103 0.000049395 0.000011348 14 1 0.000074442 0.000146398 -0.000649223 15 1 -0.000027941 -0.000009578 -0.000057491 16 1 -0.000100834 -0.000168256 0.000677776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747102 RMS 0.000301391 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 2.006224 1.049855 0.429796 2 6 0 1.529544 0.049348 -0.278681 3 6 0 0.724877 -1.099075 0.275136 4 1 0 1.854746 1.115460 1.491446 5 1 0 2.564345 1.847997 -0.021365 6 1 0 1.696098 0.022320 -1.342331 7 1 0 1.198261 -2.037028 -0.001541 8 1 0 0.700931 -1.051367 1.358540 9 6 0 -0.728495 -1.096693 -0.275088 10 6 0 -1.529374 0.054400 0.278679 11 6 0 -2.002753 1.056441 -0.429842 12 1 0 -0.704392 -1.049112 -1.358494 13 1 0 -1.204966 -2.033069 0.001632 14 1 0 -1.696016 0.027968 1.342330 15 1 0 -2.558241 1.856438 0.021283 16 1 0 -1.851059 1.121500 -1.491496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315362 0.000000 3 C 2.506725 1.507674 0.000000 4 H 1.074408 2.091818 2.767703 0.000000 5 H 1.073348 2.090972 3.486659 1.824483 0.000000 6 H 2.071820 1.076950 2.194767 3.041450 2.414933 7 H 3.219891 2.130615 1.086461 3.549389 4.118252 8 H 2.642250 2.139782 1.084718 2.458473 3.712514 9 C 3.547283 2.532225 1.554040 3.832413 4.424745 10 C 3.676169 3.109286 2.532225 3.748189 4.479459 11 C 4.100112 3.676168 3.547282 4.309888 4.653150 12 H 3.866663 2.713500 2.171187 4.399627 4.567910 13 H 4.472078 3.448563 2.161352 4.636229 5.410259 14 H 3.947601 3.610038 2.875735 3.716555 4.829373 15 H 4.653150 4.479458 4.424744 4.710083 5.122770 16 H 4.309887 3.748187 3.832413 4.757201 4.710082 6 7 8 9 10 6 H 0.000000 7 H 2.507285 0.000000 8 H 3.072111 1.751767 0.000000 9 C 2.875735 2.161352 2.171187 0.000000 10 C 3.610038 3.448563 2.713500 1.507674 0.000000 11 C 3.947600 4.472078 3.866662 2.506725 1.315362 12 H 2.628799 2.537200 3.058956 1.084718 2.139782 13 H 3.800926 2.403232 2.537200 1.086461 2.130615 14 H 4.325954 3.800926 2.628799 2.194767 1.076950 15 H 4.829372 5.410259 4.567909 3.486659 2.090972 16 H 3.716553 4.636228 4.399626 2.767703 2.091818 11 12 13 14 15 11 C 0.000000 12 H 2.642251 0.000000 13 H 3.219892 1.751767 0.000000 14 H 2.071820 3.072111 2.507284 0.000000 15 H 1.073348 3.712514 4.118252 2.414933 0.000000 16 H 1.074408 2.458473 3.549390 3.041450 1.824483 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3916617 2.3501023 1.8542345 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6970677074 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691405830 A.U. after 8 cycles Convg = 0.2969D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000314411 -0.000151366 0.000143902 2 6 -0.000049917 0.000119181 0.000015083 3 6 0.000020051 0.000039315 -0.000054019 4 1 0.000059970 -0.000042712 0.000036493 5 1 0.000019767 -0.000005942 0.000011489 6 1 -0.000038992 0.000038493 -0.000024336 7 1 0.000000313 0.000008579 -0.000013428 8 1 0.000008170 -0.000006057 -0.000006552 9 6 -0.000019958 0.000039356 0.000053994 10 6 0.000050275 0.000119289 -0.000015042 11 6 -0.000314896 -0.000150341 -0.000143892 12 1 -0.000008181 -0.000006033 0.000006560 13 1 -0.000000262 0.000008296 0.000013385 14 1 0.000039115 0.000038363 0.000024345 15 1 -0.000019778 -0.000005890 -0.000011492 16 1 -0.000060088 -0.000042530 -0.000036488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314896 RMS 0.000085535 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001813 Magnitude of corrector gradient = 0.0005814033 Magnitude of analytic gradient = 0.0005926033 Magnitude of difference = 0.0000491440 Angle between gradients (degrees)= 4.6721 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 = 0.31404 NET REACTION COORDINATE UP TO THIS POINT = 12.56711 # 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 2.026286 1.040124 0.439463 2 6 0 1.525622 0.057392 -0.278683 3 6 0 0.726181 -1.096773 0.270940 4 1 0 1.899517 1.085869 1.506398 5 1 0 2.580572 1.842776 -0.008488 6 1 0 1.668106 0.049941 -1.347074 7 1 0 1.200157 -2.031814 -0.015100 8 1 0 0.708537 -1.056919 1.354919 9 6 0 -0.729792 -1.094387 -0.270892 10 6 0 -1.525426 0.062430 0.278680 11 6 0 -2.022845 1.046776 -0.439510 12 1 0 -0.712017 -1.054640 -1.354872 13 1 0 -1.206844 -2.027852 0.015189 14 1 0 -1.667937 0.055495 1.347071 15 1 0 -2.574482 1.851271 0.008405 16 1 0 -1.895923 1.092056 -1.506446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316116 0.000000 3 C 2.506991 1.507743 0.000000 4 H 1.075413 2.093819 2.768935 0.000000 5 H 1.073379 2.091296 3.486802 1.825274 0.000000 6 H 2.073758 1.077876 2.195483 3.044503 2.416332 7 H 3.213397 2.130771 1.086634 3.538928 4.113154 8 H 2.640476 2.139620 1.084855 2.456201 3.711014 9 C 3.557627 2.532499 1.553527 3.850396 4.433317 10 C 3.687329 3.101544 2.532498 3.779545 4.484564 11 C 4.143441 3.687325 3.557624 4.378700 4.691571 12 H 3.886641 2.720629 2.171049 4.425919 4.587909 13 H 4.477233 3.449778 2.160764 4.644184 5.415426 14 H 3.929444 3.583560 2.866633 3.716691 4.804347 15 H 4.691571 4.484560 4.433313 4.779801 5.155089 16 H 4.378696 3.779537 3.850390 4.845888 4.779797 6 7 8 9 10 6 H 0.000000 7 H 2.515320 0.000000 8 H 3.073545 1.751874 0.000000 9 C 2.866631 2.160764 2.171049 0.000000 10 C 3.583557 3.449778 2.720629 1.507743 0.000000 11 C 3.929437 4.477229 3.886638 2.506990 1.316116 12 H 2.623956 2.531060 3.059566 1.084855 2.139620 13 H 3.799779 2.407194 2.531061 1.086635 2.130775 14 H 4.288081 3.799781 2.623958 2.195484 1.077876 15 H 4.804339 5.415423 4.587907 3.486802 2.091296 16 H 3.716679 4.644178 4.425914 2.768933 2.093818 11 12 13 14 15 11 C 0.000000 12 H 2.640475 0.000000 13 H 3.213401 1.751874 0.000000 14 H 2.073758 3.073545 2.515323 0.000000 15 H 1.073379 3.711013 4.113159 2.416333 0.000000 16 H 1.075413 2.456198 3.538930 3.044503 1.825274 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4324590 2.3253545 1.8444404 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5141962631 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691466865 A.U. after 10 cycles Convg = 0.8837D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039955 -0.000704882 0.000041729 2 6 0.000311683 0.000713379 0.000150739 3 6 0.000033137 -0.000025981 -0.000068484 4 1 0.000083101 -0.000156527 -0.000723896 5 1 0.000015448 -0.000013040 0.000061526 6 1 -0.000065904 0.000132536 0.000693406 7 1 -0.000033024 0.000057061 -0.000000275 8 1 0.000019615 -0.000003118 -0.000082536 9 6 -0.000033097 -0.000025903 0.000068544 10 6 -0.000309175 0.000713681 -0.000150772 11 6 0.000037512 -0.000704762 -0.000041756 12 1 -0.000019622 -0.000003043 0.000082522 13 1 0.000033116 0.000057465 0.000000341 14 1 0.000066337 0.000132265 -0.000693310 15 1 -0.000015515 -0.000012967 -0.000061534 16 1 -0.000083655 -0.000156165 0.000723758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000723896 RMS 0.000303346 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 2.026680 1.039840 0.439324 2 6 0 1.526350 0.057361 -0.278079 3 6 0 0.726129 -1.096474 0.271041 4 1 0 1.898550 1.085876 1.505068 5 1 0 2.582107 1.841956 -0.008054 6 1 0 1.670266 0.049562 -1.345293 7 1 0 1.199887 -2.031517 -0.015031 8 1 0 0.708341 -1.056811 1.354928 9 6 0 -0.729739 -1.094088 -0.270992 10 6 0 -1.526153 0.062402 0.278076 11 6 0 -2.023242 1.046493 -0.439370 12 1 0 -0.711820 -1.054532 -1.354880 13 1 0 -1.206574 -2.027553 0.015122 14 1 0 -1.670096 0.055124 1.345290 15 1 0 -2.576022 1.850455 0.007972 16 1 0 -1.894959 1.092060 -1.505116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315394 0.000000 3 C 2.506709 1.507720 0.000000 4 H 1.074405 2.091886 2.767678 0.000000 5 H 1.073329 2.091008 3.486677 1.824403 0.000000 6 H 2.071844 1.076902 2.194841 3.041482 2.415023 7 H 3.212983 2.130537 1.086550 3.537933 4.112709 8 H 2.640510 2.139445 1.084758 2.455656 3.711006 9 C 3.557533 2.532947 1.553498 3.848965 4.433713 10 C 3.688362 3.102758 2.532947 3.779100 4.486255 11 C 4.144155 3.688360 3.557532 4.377538 4.693403 12 H 3.886509 2.721252 2.170962 4.424328 4.588413 13 H 4.476917 3.449885 2.160497 4.642755 5.415509 14 H 3.931488 3.585052 2.867418 3.717958 4.806823 15 H 4.693403 4.486253 4.433712 4.779924 5.158161 16 H 4.377537 3.779097 3.848963 4.842722 4.779922 6 7 8 9 10 6 H 0.000000 7 H 2.514308 0.000000 8 H 3.072548 1.751701 0.000000 9 C 2.867417 2.160496 2.170962 0.000000 10 C 3.585051 3.449885 2.721252 1.507720 0.000000 11 C 3.931484 4.476916 3.886507 2.506709 1.315394 12 H 2.625538 2.530676 3.059399 1.084758 2.139445 13 H 3.800177 2.406654 2.530676 1.086550 2.130537 14 H 4.289206 3.800178 2.625539 2.194841 1.076902 15 H 4.806819 5.415508 4.588413 3.486677 2.091008 16 H 3.717953 4.642753 4.424326 2.767678 2.091886 11 12 13 14 15 11 C 0.000000 12 H 2.640510 0.000000 13 H 3.212984 1.751701 0.000000 14 H 2.071844 3.072548 2.514308 0.000000 15 H 1.073329 3.711006 4.112710 2.415023 0.000000 16 H 1.074405 2.455656 3.537934 3.041482 1.824403 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4363777 2.3244591 1.8439514 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5438367935 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691471181 A.U. after 8 cycles Convg = 0.6975D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000280931 -0.000150654 0.000111195 2 6 -0.000040906 0.000116370 0.000040078 3 6 0.000017607 0.000039906 -0.000036524 4 1 0.000050489 -0.000042431 0.000056960 5 1 0.000011760 -0.000002497 -0.000001334 6 1 -0.000036512 0.000037927 -0.000050075 7 1 0.000000124 0.000005660 -0.000006944 8 1 0.000003693 -0.000004772 -0.000003303 9 6 -0.000017473 0.000039966 0.000036514 10 6 0.000041262 0.000116308 -0.000040126 11 6 -0.000281413 -0.000149792 -0.000111162 12 1 -0.000003698 -0.000004777 0.000003307 13 1 -0.000000093 0.000005695 0.000006946 14 1 0.000036636 0.000037820 0.000050018 15 1 -0.000011776 -0.000002452 0.000001344 16 1 -0.000050629 -0.000042278 -0.000056895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281413 RMS 0.000078314 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000004076 Magnitude of corrector gradient = 0.0005267573 Magnitude of analytic gradient = 0.0005425763 Magnitude of difference = 0.0001148714 Angle between gradients (degrees)= 12.2170 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 = 0.31389 NET REACTION COORDINATE UP TO THIS POINT = 12.88100 # 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 2.046414 1.029890 0.448555 2 6 0 1.522110 0.065710 -0.277862 3 6 0 0.727449 -1.094201 0.266772 4 1 0 1.943396 1.055217 1.518821 5 1 0 2.597521 1.836903 0.004537 6 1 0 1.641449 0.078323 -1.349101 7 1 0 1.201831 -2.026130 -0.028927 8 1 0 0.716060 -1.062676 1.351152 9 6 0 -0.731051 -1.091810 -0.266723 10 6 0 -1.521886 0.070737 0.277859 11 6 0 -2.043008 1.036609 -0.448601 12 1 0 -0.719558 -1.060372 -1.351105 13 1 0 -1.208501 -2.022157 0.029018 14 1 0 -1.641187 0.083788 1.349096 15 1 0 -2.591453 1.845452 -0.004618 16 1 0 -1.939905 1.061550 -1.518868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316139 0.000000 3 C 2.506886 1.507815 0.000000 4 H 1.075511 2.093962 2.768781 0.000000 5 H 1.073378 2.091263 3.486732 1.825368 0.000000 6 H 2.073896 1.077939 2.195735 3.044745 2.416405 7 H 3.206333 2.130808 1.086724 3.527058 4.107565 8 H 2.638817 2.139313 1.084898 2.453555 3.709558 9 C 3.567569 2.533123 1.553012 3.866595 4.441883 10 C 3.698903 3.094312 2.533123 3.810167 4.490386 11 C 4.186682 3.698900 3.567568 4.445505 4.730783 12 H 3.906223 2.728550 2.170829 4.450114 4.608143 13 H 4.481683 3.451029 2.159985 4.650183 5.420216 14 H 3.912095 3.557214 2.858237 3.717757 4.779947 15 H 4.730784 4.490384 4.441883 4.848732 5.188989 16 H 4.445502 3.810162 3.866594 4.930276 4.848728 6 7 8 9 10 6 H 0.000000 7 H 2.522864 0.000000 8 H 3.074018 1.751809 0.000000 9 C 2.858235 2.159985 2.170829 0.000000 10 C 3.557211 3.451029 2.728550 1.507815 0.000000 11 C 3.912089 4.481682 3.906221 2.506886 1.316139 12 H 2.621257 2.524397 3.059934 1.084898 2.139313 13 H 3.799138 2.411032 2.524397 1.086724 2.130806 14 H 4.249235 3.799138 2.621258 2.195735 1.077939 15 H 4.779942 5.420216 4.608141 3.486732 2.091263 16 H 3.717748 4.650182 4.450112 2.768782 2.093962 11 12 13 14 15 11 C 0.000000 12 H 2.638818 0.000000 13 H 3.206333 1.751809 0.000000 14 H 2.073896 3.074018 2.522861 0.000000 15 H 1.073378 3.709559 4.107565 2.416405 0.000000 16 H 1.075511 2.453557 3.527060 3.044745 1.825368 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4790703 2.3008091 1.8344415 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3708546171 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691524601 A.U. after 10 cycles Convg = 0.8968D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.55D-02 4.92D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.90D-03 1.28D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 8.16D-06 5.78D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 5.90D-08 4.00D-05. 41 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 2.86D-10 2.76D-06. Inverted reduced A of dimension 221 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. 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 -0.000070442 -0.000663059 0.000052659 2 6 0.000314284 0.000681113 0.000113308 3 6 0.000029664 -0.000038793 -0.000064761 4 1 0.000065264 -0.000135188 -0.000782831 5 1 0.000014585 -0.000013683 0.000073421 6 1 -0.000051646 0.000113765 0.000752166 7 1 -0.000033475 0.000056214 0.000004551 8 1 0.000019036 -0.000000834 -0.000080016 9 6 -0.000029814 -0.000038731 0.000064716 10 6 -0.000312050 0.000682438 -0.000113358 11 6 0.000068240 -0.000663328 -0.000052596 12 1 -0.000019065 -0.000000733 0.000080048 13 1 0.000033707 0.000055860 -0.000004588 14 1 0.000052023 0.000113562 -0.000752073 15 1 -0.000014619 -0.000013651 -0.000073399 16 1 -0.000065690 -0.000134954 0.000782753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000782831 RMS 0.000307080 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 Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31407 NET REACTION COORDINATE UP TO THIS POINT = 13.19507 # OF POINTS ALONG THE PATH = 42 # 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 2.067802 1.019235 0.456495 2 6 0 1.519753 0.073787 -0.276417 3 6 0 0.728496 -1.090907 0.263146 4 1 0 1.986924 1.025181 1.528343 5 1 0 2.617312 1.829507 0.016569 6 1 0 1.617609 0.105419 -1.348811 7 1 0 1.203017 -2.020003 -0.041231 8 1 0 0.722597 -1.067092 1.347751 9 6 0 -0.732087 -1.088513 -0.263098 10 6 0 -1.519502 0.078806 0.276413 11 6 0 -2.064432 1.026023 -0.456541 12 1 0 -0.726110 -1.064764 -1.347704 13 1 0 -1.209667 -2.016026 0.041320 14 1 0 -1.617255 0.110807 1.348807 15 1 0 -2.611269 1.838121 -0.016651 16 1 0 -1.983533 1.031657 -1.528388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315823 0.000000 3 C 2.506756 1.507889 0.000000 4 H 1.074911 2.092978 2.768067 0.000000 5 H 1.073330 2.091179 3.486724 1.824771 0.000000 6 H 2.072888 1.077315 2.195478 3.043086 2.415812 7 H 3.198836 2.130631 1.086754 3.514430 4.101499 8 H 2.637550 2.138921 1.084883 2.451273 3.708405 9 C 3.577680 2.534146 1.552494 3.882007 4.451014 10 C 3.712895 3.089129 2.534146 3.841611 4.499523 11 C 4.231907 3.712894 3.577679 4.511457 4.773693 12 H 3.924810 2.736394 2.170575 4.472143 4.627798 13 H 4.486311 3.452247 2.159057 4.656004 5.425358 14 H 3.898860 3.533205 2.850495 3.722689 4.760288 15 H 4.773693 4.499521 4.451013 4.918460 5.228694 16 H 4.511456 3.841608 3.882006 5.010805 4.918458 6 7 8 9 10 6 H 0.000000 7 H 2.529638 0.000000 8 H 3.073642 1.751603 0.000000 9 C 2.850494 2.159057 2.170575 0.000000 10 C 3.533204 3.452247 2.736394 1.507889 0.000000 11 C 3.898857 4.486311 3.924809 2.506756 1.315823 12 H 2.619608 2.518111 3.060103 1.084883 2.138921 13 H 3.798221 2.414100 2.518111 1.086754 2.130631 14 H 4.212068 3.798222 2.619609 2.195478 1.077315 15 H 4.760285 5.425357 4.627798 3.486724 2.091179 16 H 3.722685 4.656003 4.472142 2.768067 2.092978 11 12 13 14 15 11 C 0.000000 12 H 2.637550 0.000000 13 H 3.198836 1.751603 0.000000 14 H 2.072889 3.073642 2.529638 0.000000 15 H 1.073330 3.708405 4.101499 2.415813 0.000000 16 H 1.074911 2.451273 3.514431 3.043086 1.824771 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5329093 2.2744684 1.8231819 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2313241732 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691578349 A.U. after 10 cycles Convg = 0.6478D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011538 -0.000374026 0.000006110 2 6 0.000160876 0.000357787 0.000120222 3 6 0.000012759 0.000008163 -0.000021805 4 1 0.000042907 -0.000081226 -0.000306152 5 1 0.000009145 -0.000008196 0.000022594 6 1 -0.000031882 0.000067581 0.000298551 7 1 -0.000015189 0.000029829 0.000000114 8 1 0.000007051 -0.000000222 -0.000041204 9 6 -0.000012708 0.000008140 0.000021820 10 6 -0.000159678 0.000358320 -0.000120210 11 6 -0.000012766 -0.000373986 -0.000006116 12 1 -0.000007067 -0.000000196 0.000041196 13 1 0.000015280 0.000029778 -0.000000110 14 1 0.000032106 0.000067469 -0.000298602 15 1 -0.000009172 -0.000008168 -0.000022590 16 1 -0.000043199 -0.000081047 0.000306185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374026 RMS 0.000145709 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 Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 13.50925 # OF POINTS ALONG THE PATH = 43 # 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 2.088241 1.008571 0.465452 2 6 0 1.516757 0.082052 -0.274405 3 6 0 0.729464 -1.087929 0.259708 4 1 0 2.030407 0.994062 1.539206 5 1 0 2.635237 1.822814 0.029735 6 1 0 1.592229 0.133739 -1.348251 7 1 0 1.204441 -2.013985 -0.053486 8 1 0 0.728769 -1.072040 1.344535 9 6 0 -0.733045 -1.085531 -0.259660 10 6 0 -1.516478 0.087062 0.274401 11 6 0 -2.084906 1.015427 -0.465496 12 1 0 -0.732298 -1.069693 -1.344488 13 1 0 -1.211071 -2.010003 0.053576 14 1 0 -1.591780 0.139044 1.348245 15 1 0 -2.629216 1.831487 -0.029815 16 1 0 -2.027121 1.000681 -1.539250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316214 0.000000 3 C 2.506774 1.507967 0.000000 4 H 1.075409 2.093988 2.768439 0.000000 5 H 1.073334 2.091351 3.486730 1.825145 0.000000 6 H 2.073855 1.077734 2.195989 3.044596 2.416544 7 H 3.191589 2.130662 1.086865 3.502461 4.095745 8 H 2.636265 2.138650 1.084943 2.449681 3.707223 9 C 3.587577 2.534774 1.551993 3.898370 4.459545 10 C 3.725545 3.082488 2.534773 3.873341 4.506600 11 C 4.275730 3.725545 3.587576 4.577673 4.814237 12 H 3.943413 2.744056 2.170375 4.495255 4.647083 13 H 4.490756 3.453305 2.158330 4.662476 5.430022 14 H 3.883034 3.507028 2.842278 3.726628 4.737216 15 H 4.814237 4.506599 4.459545 4.987503 5.264797 16 H 4.577673 3.873342 3.898371 5.093178 4.987504 6 7 8 9 10 6 H 0.000000 7 H 2.537620 0.000000 8 H 3.074177 1.751567 0.000000 9 C 2.842279 2.158330 2.170375 0.000000 10 C 3.507028 3.453305 2.744056 1.507967 0.000000 11 C 3.883034 4.490757 3.943412 2.506775 1.316214 12 H 2.617574 2.511839 3.060322 1.084944 2.138650 13 H 3.797268 2.417887 2.511838 1.086865 2.130662 14 H 4.172413 3.797267 2.617573 2.195989 1.077734 15 H 4.737216 5.430022 4.647082 3.486730 2.091351 16 H 3.726629 4.662478 4.495255 2.768440 2.093988 11 12 13 14 15 11 C 0.000000 12 H 2.636266 0.000000 13 H 3.191590 1.751567 0.000000 14 H 2.073855 3.074177 2.537619 0.000000 15 H 1.073334 3.707224 4.095746 2.416543 0.000000 16 H 1.075409 2.449683 3.502463 3.044596 1.825145 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5853571 2.2498192 1.8125426 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0701358499 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691615489 A.U. after 10 cycles Convg = 0.7135D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000192962 -0.000614305 -0.000050435 2 6 0.000343617 0.000629564 0.000179593 3 6 0.000022334 -0.000037535 -0.000018824 4 1 0.000012295 -0.000101238 -0.000679880 5 1 0.000006458 -0.000006854 0.000041729 6 1 -0.000012054 0.000083113 0.000641529 7 1 -0.000027275 0.000046521 0.000012726 8 1 0.000010122 0.000000458 -0.000064723 9 6 -0.000022499 -0.000037396 0.000018771 10 6 -0.000341600 0.000630734 -0.000179632 11 6 0.000190947 -0.000614965 0.000050458 12 1 -0.000010105 0.000000504 0.000064740 13 1 0.000027438 0.000046435 -0.000012734 14 1 0.000012312 0.000083054 -0.000641588 15 1 -0.000006486 -0.000006823 -0.000041726 16 1 -0.000012543 -0.000101267 0.000679995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679995 RMS 0.000278891 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 2.088272 1.008321 0.465527 2 6 0 1.517153 0.082068 -0.273690 3 6 0 0.729371 -1.087782 0.259967 4 1 0 2.029581 0.993783 1.538330 5 1 0 2.635905 1.822316 0.030219 6 1 0 1.593505 0.133745 -1.346608 7 1 0 1.204331 -2.013796 -0.053105 8 1 0 0.728313 -1.071993 1.344713 9 6 0 -0.732952 -1.085385 -0.259919 10 6 0 -1.516876 0.087078 0.273686 11 6 0 -2.084937 1.015177 -0.465572 12 1 0 -0.731842 -1.069647 -1.344666 13 1 0 -1.210960 -2.009815 0.053193 14 1 0 -1.593059 0.139052 1.346602 15 1 0 -2.629884 1.830990 -0.030300 16 1 0 -2.026291 1.000399 -1.538374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315509 0.000000 3 C 2.506495 1.507959 0.000000 4 H 1.074505 2.092181 2.767250 0.000000 5 H 1.073304 2.091035 3.486593 1.824416 0.000000 6 H 2.072079 1.076873 2.195436 3.041824 2.415269 7 H 3.191163 2.130530 1.086785 3.501318 4.095376 8 H 2.636316 2.138540 1.084862 2.449125 3.707267 9 C 3.587364 2.534977 1.551990 3.897207 4.459607 10 C 3.725934 3.083014 2.534977 3.872827 4.507317 11 C 4.275823 3.725931 3.587363 4.576608 4.814938 12 H 3.943069 2.744342 2.170327 4.493869 4.647093 13 H 4.490445 3.453321 2.158189 4.661366 5.429928 14 H 3.883828 3.507423 2.842460 3.727043 4.738183 15 H 4.814938 4.507315 4.459606 4.987197 5.266144 16 H 4.576605 3.872822 3.897204 5.090800 4.987193 6 7 8 9 10 6 H 0.000000 7 H 2.537034 0.000000 8 H 3.073365 1.751423 0.000000 9 C 2.842459 2.158189 2.170327 0.000000 10 C 3.507420 3.453321 2.744343 1.507959 0.000000 11 C 3.883823 4.490444 3.943068 2.506495 1.315509 12 H 2.618281 2.511635 3.060199 1.084862 2.138540 13 H 3.797277 2.417632 2.511635 1.086785 2.130531 14 H 4.172242 3.797279 2.618283 2.195436 1.076872 15 H 4.738177 5.429926 4.647092 3.486592 2.091035 16 H 3.727034 4.661363 4.493867 2.767249 2.092181 11 12 13 14 15 11 C 0.000000 12 H 2.636316 0.000000 13 H 3.191164 1.751422 0.000000 14 H 2.072079 3.073365 2.537033 0.000000 15 H 1.073303 3.707265 4.095375 2.415268 0.000000 16 H 1.074506 2.449124 3.501320 3.041824 1.824416 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5884644 2.2496450 1.8124432 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1049162939 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691619252 A.U. after 8 cycles Convg = 0.4729D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154994 -0.000081351 0.000057066 2 6 -0.000026882 0.000061842 0.000026886 3 6 0.000008054 0.000025169 -0.000013051 4 1 0.000030437 -0.000028695 0.000025906 5 1 -0.000000772 -0.000002278 -0.000000940 6 1 -0.000026487 0.000025722 -0.000022420 7 1 0.000000877 0.000000966 -0.000000910 8 1 0.000000169 -0.000001599 0.000001249 9 6 -0.000007955 0.000025218 0.000013028 10 6 0.000027128 0.000061663 -0.000027103 11 6 -0.000154768 -0.000081480 -0.000058060 12 1 -0.000000180 -0.000001601 -0.000001237 13 1 -0.000000887 0.000000959 0.000000921 14 1 0.000026564 0.000025623 0.000022739 15 1 0.000000302 -0.000001586 0.000001314 16 1 -0.000030595 -0.000028572 -0.000025390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154994 RMS 0.000042994 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000002090 Magnitude of corrector gradient = 0.0002805453 Magnitude of analytic gradient = 0.0002978735 Magnitude of difference = 0.0000643619 Angle between gradients (degrees)= 12.3092 Pt 44 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.087932 1.008369 0.465285 2 6 0 1.516567 0.082260 -0.273914 3 6 0 0.729416 -1.087964 0.259846 4 1 0 2.030283 0.993185 1.538210 5 1 0 2.634667 1.822881 0.029804 6 1 0 1.591787 0.134608 -1.346965 7 1 0 1.204505 -2.013857 -0.053382 8 1 0 0.728530 -1.072239 1.344598 9 6 0 -0.732997 -1.085566 -0.259798 10 6 0 -1.516289 0.087269 0.273911 11 6 0 -2.084597 1.015223 -0.465330 12 1 0 -0.732060 -1.069892 -1.344551 13 1 0 -1.211134 -2.009875 0.053471 14 1 0 -1.591337 0.139910 1.346959 15 1 0 -2.628645 1.831551 -0.029885 16 1 0 -2.026996 0.999803 -1.538254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315504 0.000000 3 C 2.506468 1.507957 0.000000 4 H 1.074580 2.092243 2.767246 0.000000 5 H 1.073309 2.090969 3.486534 1.824544 0.000000 6 H 2.072165 1.076957 2.195497 3.041984 2.415235 7 H 3.191129 2.130663 1.086784 3.501053 4.095465 8 H 2.636303 2.138563 1.084866 2.449085 3.707257 9 C 3.587193 2.534671 1.551994 3.897404 4.459158 10 C 3.724978 3.081940 2.534671 3.872636 4.505815 11 C 4.275055 3.724976 3.587192 4.576778 4.813411 12 H 3.942972 2.744092 2.170329 4.494122 4.646701 13 H 4.490348 3.453197 2.158297 4.661502 5.429619 14 H 3.881829 3.505656 2.841722 3.725693 4.735651 15 H 4.813411 4.505813 4.459157 4.986721 5.263657 16 H 4.576776 3.872632 3.897402 5.091777 4.986719 6 7 8 9 10 6 H 0.000000 7 H 2.537566 0.000000 8 H 3.073468 1.751441 0.000000 9 C 2.841721 2.158297 2.170329 0.000000 10 C 3.505655 3.453197 2.744092 1.507957 0.000000 11 C 3.881825 4.490347 3.942971 2.506468 1.315504 12 H 2.617459 2.511667 3.060205 1.084866 2.138563 13 H 3.796893 2.418005 2.511667 1.086784 2.130663 14 H 4.170076 3.796893 2.617460 2.195498 1.076957 15 H 4.735648 5.429618 4.646700 3.486533 2.090969 16 H 3.725687 4.661501 4.494121 2.767246 2.092244 11 12 13 14 15 11 C 0.000000 12 H 2.636303 0.000000 13 H 3.191130 1.751441 0.000000 14 H 2.072166 3.073468 2.537566 0.000000 15 H 1.073308 3.707257 4.095465 2.415235 0.000000 16 H 1.074580 2.449085 3.501054 3.041985 1.824544 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5874633 2.2506011 1.8129573 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1156611472 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691619389 A.U. after 8 cycles Convg = 0.3091D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000163150 -0.000078493 0.000087048 2 6 -0.000032208 0.000064467 -0.000011712 3 6 0.000007156 0.000018111 -0.000035876 4 1 0.000031757 -0.000020058 -0.000032435 5 1 0.000010948 -0.000005157 0.000016707 6 1 -0.000020173 0.000018469 0.000041817 7 1 0.000000046 0.000004880 -0.000008026 8 1 0.000005021 -0.000002486 -0.000003773 9 6 -0.000007109 0.000018134 0.000035878 10 6 0.000032401 0.000064389 0.000011664 11 6 -0.000163260 -0.000078101 -0.000087230 12 1 -0.000005026 -0.000002463 0.000003793 13 1 -0.000000027 0.000004864 0.000008021 14 1 0.000020240 0.000018397 -0.000041842 15 1 -0.000011069 -0.000004979 -0.000016632 16 1 -0.000031847 -0.000019973 0.000032598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163260 RMS 0.000046941 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000061 Magnitude of corrector gradient = 0.0003079178 Magnitude of analytic gradient = 0.0003252167 Magnitude of difference = 0.0000961691 Angle between gradients (degrees)= 17.1926 Pt 44 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 13.82356 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 3 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.619322 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy Rx Coord 1 0.00000 0.00000 2 -0.00124 0.31434 3 -0.00467 0.62854 4 -0.00967 0.94275 5 -0.01554 1.25697 6 -0.02169 1.57115 7 -0.02770 1.88533 8 -0.03327 2.19945 9 -0.03825 2.51347 10 -0.04258 2.82740 11 -0.04632 3.14128 12 -0.04957 3.45531 13 -0.05242 3.76946 14 -0.05492 4.08369 15 -0.05714 4.39796 16 -0.05909 4.71224 17 -0.06080 5.02654 18 -0.06231 5.34083 19 -0.06365 5.65512 20 -0.06482 5.96941 21 -0.06584 6.28370 22 -0.06675 6.59799 23 -0.06754 6.91230 24 -0.06824 7.22662 25 -0.06884 7.54095 26 -0.06936 7.85525 27 -0.06981 8.16956 28 -0.07019 8.48381 29 -0.07050 8.79808 30 -0.07077 9.11229 31 -0.07099 9.42640 32 -0.07117 9.74046 33 -0.07132 10.05448 34 -0.07145 10.36831 35 -0.07156 10.68248 36 -0.07167 10.99666 37 -0.07176 11.31031 38 -0.07185 11.62441 39 -0.07193 11.93850 40 -0.07201 12.25307 41 -0.07208 12.56711 42 -0.07215 12.88100 43 -0.07221 13.19507 44 -0.07226 13.50925 45 -0.07230 13.82356 -------------------------------------------------------------------------- Total number of points: 44 Total number of gradient calculations: 51 Total number of Hessian calculations: 15 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.087932 1.008369 0.465285 2 6 0 1.516567 0.082260 -0.273914 3 6 0 0.729416 -1.087964 0.259846 4 1 0 2.030283 0.993185 1.538210 5 1 0 2.634667 1.822881 0.029804 6 1 0 1.591787 0.134608 -1.346965 7 1 0 1.204505 -2.013857 -0.053382 8 1 0 0.728530 -1.072239 1.344598 9 6 0 -0.732997 -1.085566 -0.259798 10 6 0 -1.516289 0.087269 0.273911 11 6 0 -2.084597 1.015223 -0.465330 12 1 0 -0.732060 -1.069892 -1.344551 13 1 0 -1.211134 -2.009875 0.053471 14 1 0 -1.591337 0.139910 1.346959 15 1 0 -2.628645 1.831551 -0.029885 16 1 0 -2.026996 0.999803 -1.538254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315504 0.000000 3 C 2.506468 1.507957 0.000000 4 H 1.074580 2.092243 2.767246 0.000000 5 H 1.073309 2.090969 3.486534 1.824544 0.000000 6 H 2.072165 1.076957 2.195497 3.041984 2.415235 7 H 3.191129 2.130663 1.086784 3.501053 4.095465 8 H 2.636303 2.138563 1.084866 2.449085 3.707257 9 C 3.587193 2.534671 1.551994 3.897404 4.459158 10 C 3.724978 3.081940 2.534671 3.872636 4.505815 11 C 4.275055 3.724976 3.587192 4.576778 4.813411 12 H 3.942972 2.744092 2.170329 4.494122 4.646701 13 H 4.490348 3.453197 2.158297 4.661502 5.429619 14 H 3.881829 3.505656 2.841722 3.725693 4.735651 15 H 4.813411 4.505813 4.459157 4.986721 5.263657 16 H 4.576776 3.872632 3.897402 5.091777 4.986719 6 7 8 9 10 6 H 0.000000 7 H 2.537566 0.000000 8 H 3.073468 1.751441 0.000000 9 C 2.841721 2.158297 2.170329 0.000000 10 C 3.505655 3.453197 2.744092 1.507957 0.000000 11 C 3.881825 4.490347 3.942971 2.506468 1.315504 12 H 2.617459 2.511667 3.060205 1.084866 2.138563 13 H 3.796893 2.418005 2.511667 1.086784 2.130663 14 H 4.170076 3.796893 2.617460 2.195498 1.076957 15 H 4.735648 5.429618 4.646700 3.486533 2.090969 16 H 3.725687 4.661501 4.494121 2.767246 2.092244 11 12 13 14 15 11 C 0.000000 12 H 2.636303 0.000000 13 H 3.191130 1.751441 0.000000 14 H 2.072166 3.073468 2.537566 0.000000 15 H 1.073308 3.707257 4.095465 2.415235 0.000000 16 H 1.074580 2.449085 3.501054 3.041985 1.824544 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5874633 2.2506011 1.8129573 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16959 -11.16935 -11.16863 -11.16842 -11.15414 Alpha occ. eigenvalues -- -11.15413 -1.09893 -1.04782 -0.97690 -0.86519 Alpha occ. eigenvalues -- -0.75767 -0.75509 -0.64776 -0.63617 -0.60041 Alpha occ. eigenvalues -- -0.59623 -0.55534 -0.52093 -0.50145 -0.47284 Alpha occ. eigenvalues -- -0.46651 -0.36022 -0.35731 Alpha virt. eigenvalues -- 0.19291 0.19348 0.28426 0.28920 0.30630 Alpha virt. eigenvalues -- 0.32657 0.33156 0.36034 0.36169 0.37634 Alpha virt. eigenvalues -- 0.38418 0.38697 0.43770 0.50251 0.52792 Alpha virt. eigenvalues -- 0.59441 0.61915 0.84826 0.89995 0.93235 Alpha virt. eigenvalues -- 0.94444 0.94951 1.01833 1.02627 1.05367 Alpha virt. eigenvalues -- 1.08904 1.09181 1.11936 1.12281 1.14797 Alpha virt. eigenvalues -- 1.19789 1.22881 1.28081 1.30672 1.34608 Alpha virt. eigenvalues -- 1.34996 1.37154 1.40211 1.40383 1.44184 Alpha virt. eigenvalues -- 1.46289 1.48888 1.62417 1.62954 1.66430 Alpha virt. eigenvalues -- 1.71991 1.77618 1.97662 2.18523 2.27053 Alpha virt. eigenvalues -- 2.48442 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.186312 0.548526 -0.078514 0.399922 0.396340 -0.040411 2 C 0.548526 5.267493 0.268381 -0.054916 -0.051176 0.398256 3 C -0.078514 0.268381 5.459375 -0.001996 0.002624 -0.041323 4 H 0.399922 -0.054916 -0.001996 0.471669 -0.021806 0.002334 5 H 0.396340 -0.051176 0.002624 -0.021806 0.467517 -0.002174 6 H -0.040411 0.398256 -0.041323 0.002334 -0.002174 0.462093 7 H 0.000813 -0.048564 0.387670 0.000070 -0.000063 -0.000364 8 H 0.001917 -0.050134 0.391185 0.002358 0.000055 0.002267 9 C 0.000766 -0.091393 0.247201 -0.000004 -0.000071 -0.000262 10 C 0.000787 0.001295 -0.091393 0.000049 0.000007 0.000152 11 C -0.000035 0.000787 0.000766 0.000001 0.000007 0.000034 12 H 0.000107 -0.001433 -0.041254 0.000005 0.000000 0.001943 13 H -0.000048 0.003918 -0.044822 0.000000 0.000001 -0.000030 14 H 0.000034 0.000152 -0.000262 0.000031 0.000001 0.000014 15 H 0.000007 0.000007 -0.000071 0.000000 0.000000 0.000001 16 H 0.000001 0.000049 -0.000004 0.000000 0.000000 0.000031 7 8 9 10 11 12 1 C 0.000813 0.001917 0.000766 0.000787 -0.000035 0.000107 2 C -0.048564 -0.050134 -0.091393 0.001295 0.000787 -0.001433 3 C 0.387670 0.391185 0.247201 -0.091393 0.000766 -0.041254 4 H 0.000070 0.002358 -0.000004 0.000049 0.000001 0.000005 5 H -0.000063 0.000055 -0.000071 0.000007 0.000007 0.000000 6 H -0.000364 0.002267 -0.000262 0.000152 0.000034 0.001943 7 H 0.504298 -0.023277 -0.044822 0.003918 -0.000048 -0.001073 8 H -0.023277 0.500536 -0.041254 -0.001433 0.000107 0.002899 9 C -0.044822 -0.041254 5.459375 0.268381 -0.078514 0.391185 10 C 0.003918 -0.001433 0.268381 5.267494 0.548526 -0.050134 11 C -0.000048 0.000107 -0.078514 0.548526 5.186312 0.001917 12 H -0.001073 0.002899 0.391185 -0.050134 0.001917 0.500536 13 H -0.001504 -0.001073 0.387670 -0.048564 0.000813 -0.023277 14 H -0.000030 0.001943 -0.041323 0.398256 -0.040411 0.002267 15 H 0.000001 0.000000 0.002624 -0.051176 0.396340 0.000055 16 H 0.000000 0.000005 -0.001996 -0.054916 0.399922 0.002358 13 14 15 16 1 C -0.000048 0.000034 0.000007 0.000001 2 C 0.003918 0.000152 0.000007 0.000049 3 C -0.044822 -0.000262 -0.000071 -0.000004 4 H 0.000000 0.000031 0.000000 0.000000 5 H 0.000001 0.000001 0.000000 0.000000 6 H -0.000030 0.000014 0.000001 0.000031 7 H -0.001504 -0.000030 0.000001 0.000000 8 H -0.001073 0.001943 0.000000 0.000005 9 C 0.387670 -0.041323 0.002624 -0.001996 10 C -0.048564 0.398256 -0.051176 -0.054916 11 C 0.000813 -0.040411 0.396340 0.399922 12 H -0.023277 0.002267 0.000055 0.002358 13 H 0.504298 -0.000364 -0.000063 0.000070 14 H -0.000364 0.462093 -0.002174 0.002334 15 H -0.000063 -0.002174 0.467517 -0.021806 16 H 0.000070 0.002334 -0.021806 0.471669 Mulliken atomic charges: 1 1 C -0.416524 2 C -0.191248 3 C -0.457564 4 H 0.202283 5 H 0.208738 6 H 0.217438 7 H 0.222975 8 H 0.213901 9 C -0.457564 10 C -0.191248 11 C -0.416524 12 H 0.213901 13 H 0.222975 14 H 0.217438 15 H 0.208738 16 H 0.202283 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005503 2 C 0.026190 3 C -0.020688 9 C -0.020688 10 C 0.026190 11 C -0.005503 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.905369 2 C -0.477937 3 C -0.914699 4 H 0.399273 5 H 0.595957 6 H 0.418936 7 H 0.501084 8 H 0.382755 9 C -0.914699 10 C -0.477937 11 C -0.905369 12 H 0.382755 13 H 0.501084 14 H 0.418937 15 H 0.595957 16 H 0.399272 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.089861 2 C -0.059001 3 C -0.030860 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.030861 10 C -0.059000 11 C 0.089861 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 726.8848 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0006 Y= -0.3680 Z= 0.0000 Tot= 0.3680 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9126 YY= -38.2498 ZZ= -36.3051 XY= 0.0060 XZ= -0.4629 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0901 YY= 0.5727 ZZ= 2.5174 XY= 0.0060 XZ= -0.4629 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0389 YYY= -0.6711 ZZZ= -0.0001 XYY= -0.0270 XXY= 7.8699 XXZ= 0.0027 XZZ= 0.0019 YZZ= 1.1464 YYZ= -0.0028 XYZ= 0.8800 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -686.4444 YYYY= -256.4665 ZZZZ= -100.2713 XXXY= 0.4759 XXXZ= -38.5039 YYYX= 0.2308 YYYZ= 0.0621 ZZZX= -30.0506 ZZZY= 0.0515 XXYY= -132.3651 XXZZ= -118.6483 YYZZ= -62.8111 XXYZ= 0.0233 YYXZ= -12.2644 ZZXY= 0.0919 N-N= 2.191156611472D+02 E-N=-9.764927599098D+02 KE= 2.312802559492D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 37.013 0.025 51.921 5.151 -0.008 52.173 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000163150 -0.000078493 0.000087048 2 6 -0.000032208 0.000064467 -0.000011712 3 6 0.000007156 0.000018111 -0.000035876 4 1 0.000031757 -0.000020058 -0.000032435 5 1 0.000010948 -0.000005157 0.000016707 6 1 -0.000020173 0.000018469 0.000041817 7 1 0.000000046 0.000004880 -0.000008026 8 1 0.000005021 -0.000002486 -0.000003773 9 6 -0.000007109 0.000018134 0.000035878 10 6 0.000032401 0.000064389 0.000011664 11 6 -0.000163260 -0.000078101 -0.000087230 12 1 -0.000005026 -0.000002463 0.000003793 13 1 -0.000000027 0.000004864 0.000008021 14 1 0.000020240 0.000018397 -0.000041842 15 1 -0.000011069 -0.000004979 -0.000016632 16 1 -0.000031847 -0.000019973 0.000032598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163260 RMS 0.000046941 This type of calculation cannot be archived. ADAM SMITH SAID, "THE REAL PRICE OF ANYTHING IS THE TOIL AND TROUBLE OF ACQUIRING IT." BUT IN ALL UNDERTAKINGS WITH NATURE WE SHOULD FIRST READ CAREFULLY THE SMALL PRINT IN THE CONTRACT. THIS MIGHT DISCLOSE THAT THE REAL PRICE IS TO BE PAID BY THOSE WHO INHERIT THE DEPLETION AND DESPOILATION THAT FOLLOWS. -- E. R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 0 days 0 hours 8 minutes 11.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 15 22:10:03 2010.