Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73795/Gau-26614.inp -scrdir=/home/scan-user-1/run/73795/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 26615. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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-G09RevC.01 23-Sep-2011 5-Mar-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3961869.cx1b/rwf ----------------------------------------------- # irc=(forward,maxpoints=100,calcall) rhf/3-21g ----------------------------------------------- 1/10=4,18=10,22=1,38=1,42=100,44=3,71=1/1,23; 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=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=100,44=3,71=1/23(3); 2/29=1/2; 7/8=1,9=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=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; ------------------------ chair_TS_opt_AG_321G_IRC ------------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.9772 -1.20605 0.25679 H 0.82293 -1.27787 1.31747 H 1.30106 -2.12562 -0.19846 C 1.41248 0.00016 -0.27768 H 1.8043 0.00018 -1.27964 C 0.9769 1.20629 0.25674 H 1.30049 2.12593 -0.19859 H 0.8227 1.27812 1.31742 C -0.97689 -1.20628 -0.25679 H -0.82266 -1.27804 -1.31748 H -1.3005 -2.12594 0.19846 C -1.41247 -0.00018 0.27768 H -1.80425 -0.00025 1.27966 C -0.97721 1.20605 -0.25674 H -1.30104 2.12559 0.1986 H -0.82307 1.2779 -1.31743 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 = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Full Hessian always ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977196 -1.206046 0.256793 2 1 0 0.822927 -1.277873 1.317470 3 1 0 1.301058 -2.125622 -0.198457 4 6 0 1.412478 0.000164 -0.277677 5 1 0 1.804301 0.000184 -1.279639 6 6 0 0.976898 1.206292 0.256738 7 1 0 1.300489 2.125927 -0.198588 8 1 0 0.822704 1.278117 1.317424 9 6 0 -0.976889 -1.206279 -0.256795 10 1 0 -0.822659 -1.278043 -1.317482 11 1 0 -1.300503 -2.125937 0.198461 12 6 0 -1.412469 -0.000178 0.277678 13 1 0 -1.804246 -0.000254 1.279658 14 6 0 -0.977207 1.206048 -0.256740 15 1 0 -1.301044 2.125589 0.198596 16 1 0 -0.823072 1.277905 -1.317427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074241 0.000000 3 H 1.075992 1.801478 0.000000 4 C 1.389270 2.127308 2.130177 0.000000 5 H 2.121254 3.056387 2.437470 1.075850 0.000000 6 C 2.412338 2.705537 3.378451 1.389271 2.121261 7 H 3.378451 3.756640 4.251548 2.130180 2.437474 8 H 2.705526 2.555989 3.756615 2.127286 3.056367 9 C 2.020451 2.392232 2.457160 2.676754 3.199497 10 H 2.392280 3.106594 2.545738 2.776840 2.921680 11 H 2.457136 2.545653 2.631666 3.479551 4.042893 12 C 2.676762 2.776809 3.479576 2.879018 3.573912 13 H 3.199470 2.921606 4.042886 3.573879 4.423982 14 C 3.146682 3.447968 4.036572 2.676788 3.199566 15 H 4.036528 4.164935 5.000138 3.479579 4.042981 16 H 3.448064 4.022934 4.165095 2.776939 2.921830 6 7 8 9 10 6 C 0.000000 7 H 1.075993 0.000000 8 H 1.074239 1.801486 0.000000 9 C 3.146664 4.036512 3.448031 0.000000 10 H 3.447969 4.164935 4.022922 1.074241 0.000000 11 H 4.036545 5.000115 4.165053 1.075990 1.801484 12 C 2.676767 3.479553 2.776888 1.389270 2.127287 13 H 3.199513 4.042924 2.921733 2.121250 3.056369 14 C 2.020442 2.457124 2.392251 2.412327 2.705507 15 H 2.457134 2.631678 2.545641 3.378432 3.756601 16 H 2.392283 2.545674 3.106609 2.705507 2.555947 11 12 13 14 15 11 H 0.000000 12 C 2.130179 0.000000 13 H 2.437472 1.075850 0.000000 14 C 3.378439 1.389257 2.121245 0.000000 15 H 4.251525 2.130153 2.437441 1.075991 0.000000 16 H 3.756593 2.127262 3.056345 1.074234 1.801486 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5907270 4.0337482 2.4716856 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 231.7603897404 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687356. SCF Done: E(RHF) = -231.619322477 A.U. after 10 cycles Convg = 0.7343D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.78D+01 3.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.07D-01 2.28D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.66D-03 2.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-05 1.23D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.73D-07 1.00D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-09 7.09D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-12 3.98D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-14 2.25D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03225 -0.95522 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50792 -0.50754 -0.50298 Alpha occ. eigenvalues -- -0.47901 -0.33711 -0.28105 Alpha virt. eigenvalues -- 0.14414 0.20677 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32783 0.33096 0.34109 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41867 0.53029 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57355 0.88002 0.88843 0.89369 Alpha virt. eigenvalues -- 0.93601 0.97945 0.98264 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09164 1.12131 1.14695 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28951 1.29576 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40630 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45974 1.48857 1.61264 1.62741 1.67684 Alpha virt. eigenvalues -- 1.77719 1.95841 2.00061 2.28240 2.30811 Alpha virt. eigenvalues -- 2.75416 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373136 0.397083 0.387643 0.438455 -0.042376 -0.112854 2 H 0.397083 0.474393 -0.024077 -0.049728 0.002274 0.000555 3 H 0.387643 -0.024077 0.471753 -0.044479 -0.002378 0.003385 4 C 0.438455 -0.049728 -0.044479 5.303750 0.407689 0.438451 5 H -0.042376 0.002274 -0.002378 0.407689 0.468726 -0.042374 6 C -0.112854 0.000555 0.003385 0.438451 -0.042374 5.373138 7 H 0.003385 -0.000042 -0.000062 -0.044479 -0.002378 0.387643 8 H 0.000555 0.001855 -0.000042 -0.049732 0.002274 0.397085 9 C 0.093315 -0.021005 -0.010549 -0.055811 0.000216 -0.018450 10 H -0.021002 0.000959 -0.000563 -0.006388 0.000398 0.000461 11 H -0.010550 -0.000563 -0.000292 0.001083 -0.000016 0.000187 12 C -0.055810 -0.006388 0.001083 -0.052660 0.000010 -0.055811 13 H 0.000216 0.000398 -0.000016 0.000010 0.000004 0.000217 14 C -0.018449 0.000461 0.000187 -0.055806 0.000217 0.093317 15 H 0.000187 -0.000011 0.000000 0.001083 -0.000016 -0.010550 16 H 0.000461 -0.000005 -0.000011 -0.006387 0.000398 -0.021001 7 8 9 10 11 12 1 C 0.003385 0.000555 0.093315 -0.021002 -0.010550 -0.055810 2 H -0.000042 0.001855 -0.021005 0.000959 -0.000563 -0.006388 3 H -0.000062 -0.000042 -0.010549 -0.000563 -0.000292 0.001083 4 C -0.044479 -0.049732 -0.055811 -0.006388 0.001083 -0.052660 5 H -0.002378 0.002274 0.000216 0.000398 -0.000016 0.000010 6 C 0.387643 0.397085 -0.018450 0.000461 0.000187 -0.055811 7 H 0.471755 -0.024076 0.000187 -0.000011 0.000000 0.001083 8 H -0.024076 0.474393 0.000461 -0.000005 -0.000011 -0.006387 9 C 0.000187 0.000461 5.373146 0.397083 0.387643 0.438456 10 H -0.000011 -0.000005 0.397083 0.474395 -0.024076 -0.049732 11 H 0.000000 -0.000011 0.387643 -0.024076 0.471753 -0.044479 12 C 0.001083 -0.006387 0.438456 -0.049732 -0.044479 5.303761 13 H -0.000016 0.000398 -0.042377 0.002274 -0.002378 0.407690 14 C -0.010550 -0.021003 -0.112858 0.000555 0.003386 0.438447 15 H -0.000292 -0.000563 0.003386 -0.000042 -0.000062 -0.044482 16 H -0.000563 0.000959 0.000554 0.001855 -0.000042 -0.049734 13 14 15 16 1 C 0.000216 -0.018449 0.000187 0.000461 2 H 0.000398 0.000461 -0.000011 -0.000005 3 H -0.000016 0.000187 0.000000 -0.000011 4 C 0.000010 -0.055806 0.001083 -0.006387 5 H 0.000004 0.000217 -0.000016 0.000398 6 C 0.000217 0.093317 -0.010550 -0.021001 7 H -0.000016 -0.010550 -0.000292 -0.000563 8 H 0.000398 -0.021003 -0.000563 0.000959 9 C -0.042377 -0.112858 0.003386 0.000554 10 H 0.002274 0.000555 -0.000042 0.001855 11 H -0.002378 0.003386 -0.000062 -0.000042 12 C 0.407690 0.438447 -0.044482 -0.049734 13 H 0.468733 -0.042377 -0.002378 0.002274 14 C -0.042377 5.373143 0.387645 0.397085 15 H -0.002378 0.387645 0.471756 -0.024075 16 H 0.002274 0.397085 -0.024075 0.474392 Mulliken atomic charges: 1 1 C -0.433396 2 H 0.223841 3 H 0.218416 4 C -0.225050 5 H 0.207333 6 C -0.433397 7 H 0.218416 8 H 0.223840 9 C -0.433398 10 H 0.223837 11 H 0.218417 12 C -0.225045 13 H 0.207329 14 C -0.433399 15 H 0.218416 16 H 0.223840 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008862 4 C -0.017718 6 C 0.008859 9 C 0.008857 12 C -0.017717 14 C 0.008857 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084207 2 H -0.009722 3 H 0.018027 4 C -0.212463 5 H 0.027452 6 C 0.084198 7 H 0.018026 8 H -0.009722 9 C 0.084199 10 H -0.009724 11 H 0.018028 12 C -0.212470 13 H 0.027449 14 C 0.084213 15 H 0.018024 16 H -0.009722 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092513 2 H 0.000000 3 H 0.000000 4 C -0.185011 5 H 0.000000 6 C 0.092502 7 H 0.000000 8 H 0.000000 9 C 0.092503 10 H 0.000000 11 H 0.000000 12 C -0.185021 13 H 0.000000 14 C 0.092515 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8817 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3752 YY= -35.6418 ZZ= -36.8765 XY= -0.0012 XZ= -2.0253 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4107 YY= 3.3227 ZZ= 2.0880 XY= -0.0012 XZ= -2.0253 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= -0.0004 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0002 XXZ= -0.0005 XZZ= -0.0002 YZZ= 0.0002 YYZ= 0.0002 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6413 YYYY= -308.2134 ZZZZ= -86.4977 XXXY= -0.0083 XXXZ= -13.2361 YYYX= -0.0026 YYYZ= -0.0018 ZZZX= -2.6544 ZZZY= -0.0004 XXYY= -111.4799 XXZZ= -73.4626 YYZZ= -68.8254 XXYZ= -0.0006 YYXZ= -4.0254 ZZXY= -0.0003 N-N= 2.317603897404D+02 E-N=-1.001861629055D+03 KE= 2.312267745090D+02 Exact polarizability: 64.160 -0.001 70.939 -5.802 -0.001 49.764 Approx polarizability: 63.867 -0.001 69.190 -7.399 -0.001 45.877 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003427 0.000002629 -0.000000475 2 1 0.000003665 0.000001630 -0.000000238 3 1 -0.000000203 0.000000785 -0.000001962 4 6 -0.000000030 -0.000000045 0.000001989 5 1 -0.000000334 -0.000000033 0.000000157 6 6 -0.000002519 -0.000002322 -0.000001824 7 1 0.000002069 -0.000001846 0.000000574 8 1 -0.000000769 0.000001657 0.000000810 9 6 -0.000000619 0.000003795 -0.000002544 10 1 0.000000238 -0.000001502 0.000000489 11 1 -0.000001190 -0.000000088 0.000001499 12 6 -0.000001161 -0.000013350 0.000007228 13 1 -0.000001010 -0.000000167 0.000000128 14 6 0.000001244 0.000003856 -0.000000324 15 1 -0.000000160 0.000001363 -0.000000825 16 1 0.000004206 0.000003638 -0.000004683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013350 RMS 0.000002898 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3144 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.999972 -1.202558 0.260015 2 1 0 0.812394 -1.275481 1.314666 3 1 0 1.300962 -2.126737 -0.200630 4 6 0 1.412478 -0.006780 -0.277676 5 1 0 1.804304 -0.002698 -1.279637 6 6 0 0.954120 1.209774 0.253517 7 1 0 1.300586 2.124811 -0.196415 8 1 0 0.833237 1.280512 1.320227 9 6 0 -0.999667 -1.202796 -0.260016 10 1 0 -0.812128 -1.275648 -1.314679 11 1 0 -1.300405 -2.127052 0.200635 12 6 0 -1.412469 -0.007121 0.277678 13 1 0 -1.804248 -0.003137 1.279657 14 6 0 -0.954431 1.209536 -0.253519 15 1 0 -1.301141 2.124473 0.196424 16 1 0 -0.833607 1.280297 -1.320228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073682 0.000000 3 H 1.075591 1.805397 0.000000 4 C 1.374466 2.122559 2.124286 0.000000 5 H 2.111195 3.055204 2.434985 1.075858 0.000000 6 C 2.412777 2.706034 3.385094 1.404373 2.131541 7 H 3.371956 3.752824 4.251551 2.136072 2.439959 8 H 2.705086 2.556084 3.760468 2.132120 3.057596 9 C 2.066153 2.401764 2.479937 2.692436 3.215916 10 H 2.401814 3.090717 2.535864 2.763019 2.909871 11 H 2.479910 2.535776 2.632133 3.476215 4.042685 12 C 2.692444 2.762987 3.476242 2.879018 3.573916 13 H 3.215888 2.909795 4.042680 3.573882 4.423984 14 C 3.146682 3.428730 4.027445 2.661253 3.183245 15 H 4.045776 4.156583 5.000138 3.482921 4.043192 16 H 3.467528 4.022933 4.173460 2.790767 2.933649 6 7 8 9 10 6 C 0.000000 7 H 1.076927 0.000000 8 H 1.075865 1.797626 0.000000 9 C 3.146664 4.045760 3.467495 0.000000 10 H 3.428731 4.156585 4.022923 1.073682 0.000000 11 H 4.027417 5.000114 4.173417 1.075589 1.805403 12 C 2.661233 3.482896 2.790717 1.374467 2.122539 13 H 3.183192 4.043136 2.933552 2.111191 3.055187 14 C 1.974754 2.434356 2.382744 2.412765 2.706003 15 H 2.434365 2.631217 2.555537 3.371935 3.752784 16 H 2.382775 2.555570 3.122559 2.705065 2.556041 11 12 13 14 15 11 H 0.000000 12 C 2.124288 0.000000 13 H 2.434987 1.075858 0.000000 14 C 3.385081 1.404359 2.131524 0.000000 15 H 4.251527 2.136045 2.439925 1.076924 0.000000 16 H 3.760446 2.132095 3.057573 1.075860 1.797625 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5906344 4.0329145 2.4713565 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 231.7592107169 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.620548573 A.U. after 10 cycles Convg = 0.7775D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D+01 3.30D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.84D-01 2.25D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.82D-03 2.10D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.13D-05 1.15D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-07 9.74D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-09 6.11D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-12 3.57D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-14 2.26D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 61.36 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012548983 0.001231067 0.002193706 2 1 -0.000488702 0.000161358 -0.000497534 3 1 0.000058741 0.000090853 -0.000012774 4 6 0.000060078 -0.003556375 -0.000349840 5 1 0.000049664 -0.000133521 0.000015059 6 6 -0.012685361 0.002335440 -0.001546656 7 1 -0.000002248 -0.000195391 0.000166607 8 1 0.000398469 0.000068861 -0.000251895 9 6 -0.012553369 0.001229341 -0.002196579 10 1 0.000492540 0.000158371 0.000497663 11 1 -0.000060009 0.000090004 0.000012305 12 6 -0.000060481 -0.003569459 0.000358962 13 1 -0.000050922 -0.000133683 -0.000014758 14 6 0.012683438 0.002344603 0.001544488 15 1 0.000004221 -0.000192205 -0.000166843 16 1 -0.000395044 0.000070736 0.000248087 ------------------------------------------------------------------- Cartesian Forces: Max 0.012685361 RMS 0.003798480 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 = 0.31438 NET REACTION COORDINATE UP TO THIS POINT = 0.31438 # 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 1.022757 -1.199880 0.263379 2 1 0 0.801103 -1.272807 1.310520 3 1 0 1.303391 -2.127623 -0.201727 4 6 0 1.412455 -0.013297 -0.278114 5 1 0 1.805907 -0.005357 -1.279378 6 6 0 0.931184 1.213637 0.250154 7 1 0 1.301063 2.123440 -0.193806 8 1 0 0.841183 1.282513 1.321216 9 6 0 -1.022456 -1.200127 -0.263381 10 1 0 -0.800798 -1.272993 -1.310527 11 1 0 -1.302849 -2.127943 0.201724 12 6 0 -1.412446 -0.013645 0.278120 13 1 0 -1.805875 -0.005805 1.279394 14 6 0 -0.931495 1.213408 -0.250157 15 1 0 -1.301595 2.123119 0.193807 16 1 0 -0.841523 1.282304 -1.321220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072825 0.000000 3 H 1.075075 1.808285 0.000000 4 C 1.361271 2.117516 2.118515 0.000000 5 H 2.102452 3.053462 2.432666 1.075824 0.000000 6 C 2.415289 2.706234 3.392160 1.419878 2.142558 7 H 3.366144 3.747993 4.251071 2.141298 2.442358 8 H 2.704489 2.555657 3.763246 2.136195 3.058168 9 C 2.111960 2.409941 2.504718 2.708796 3.234093 10 H 2.409954 3.071803 2.527338 2.747945 2.898755 11 H 2.504705 2.527311 2.637282 3.474888 4.045169 12 C 2.708797 2.747934 3.474899 2.879142 3.575425 13 H 3.234078 2.898724 4.045166 3.575407 4.426317 14 C 3.147504 3.408647 4.019894 2.645692 3.168289 15 H 4.055832 4.147373 5.001120 3.486122 4.044410 16 H 3.485359 4.019063 4.181091 2.801262 2.944267 6 7 8 9 10 6 C 0.000000 7 H 1.077800 0.000000 8 H 1.077041 1.792747 0.000000 9 C 3.147489 4.055820 3.485340 0.000000 10 H 3.408638 4.147365 4.019052 1.072826 0.000000 11 H 4.019876 5.001106 4.181069 1.075075 1.808286 12 C 2.645676 3.486111 2.801234 1.361270 2.117515 13 H 3.168259 4.044387 2.944219 2.102452 3.053463 14 C 1.928701 2.411565 2.369889 2.415285 2.706226 15 H 2.411563 2.631363 2.563038 3.366141 3.747985 16 H 2.369899 2.563053 3.132724 2.704482 2.555644 11 12 13 14 15 11 H 0.000000 12 C 2.118515 0.000000 13 H 2.432669 1.075824 0.000000 14 C 3.392157 1.419876 2.142556 0.000000 15 H 4.251069 2.141297 2.442358 1.077799 0.000000 16 H 3.763239 2.136194 3.058168 1.077040 1.792747 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5883254 4.0306065 2.4695508 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 231.7438965165 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.623970197 A.U. after 10 cycles Convg = 0.6542D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.52D+01 3.13D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.74D-01 2.18D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.22D-03 1.80D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.73D-05 1.46D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-07 9.75D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-09 8.18D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-12 4.27D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-14 2.49D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 60.63 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022690652 0.001870811 0.003940840 2 1 -0.000828631 0.000254461 -0.000673957 3 1 0.000350826 0.000019744 0.000003534 4 6 0.000013255 -0.005626669 -0.000694017 5 1 0.000163306 -0.000213319 0.000034984 6 6 -0.022897649 0.003813847 -0.003346165 7 1 -0.000088161 -0.000252681 0.000248158 8 1 0.000530264 0.000134997 -0.000223775 9 6 -0.022691303 0.001864136 -0.003941597 10 1 0.000828698 0.000254595 0.000674919 11 1 -0.000351084 0.000019456 -0.000003527 12 6 -0.000012815 -0.005627670 0.000693761 13 1 -0.000163771 -0.000213432 -0.000035242 14 6 0.022898028 0.003819303 0.003346836 15 1 0.000088265 -0.000252423 -0.000248132 16 1 -0.000529880 0.000134842 0.000223381 ------------------------------------------------------------------- Cartesian Forces: Max 0.022898028 RMS 0.006825228 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 0.62865 # 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 1.045702 -1.197949 0.267070 2 1 0 0.790851 -1.270215 1.305934 3 1 0 1.309235 -2.128454 -0.201628 4 6 0 1.412393 -0.018875 -0.278800 5 1 0 1.808390 -0.007512 -1.278974 6 6 0 0.908096 1.217307 0.246500 7 1 0 1.299911 2.121902 -0.191480 8 1 0 0.846461 1.284183 1.320923 9 6 0 -1.045402 -1.198203 -0.267072 10 1 0 -0.790544 -1.270399 -1.305940 11 1 0 -1.308694 -2.128777 0.201624 12 6 0 -1.412383 -0.019224 0.278805 13 1 0 -1.808363 -0.007961 1.278988 14 6 0 -0.908407 1.217084 -0.246503 15 1 0 -1.300442 2.121582 0.191480 16 1 0 -0.846798 1.283973 -1.320927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072106 0.000000 3 H 1.074694 1.810536 0.000000 4 C 1.350056 2.112711 2.113510 0.000000 5 H 2.095014 3.051484 2.430685 1.075775 0.000000 6 C 2.419260 2.706272 3.399390 1.434713 2.153552 7 H 3.360997 3.742706 4.250379 2.145508 2.444504 8 H 2.703939 2.555047 3.765424 2.139475 3.058309 9 C 2.158245 2.418958 2.532581 2.726116 3.253586 10 H 2.418968 3.053309 2.522862 2.733909 2.889649 11 H 2.532569 2.522840 2.648804 3.476609 4.050698 12 C 2.726117 2.733901 3.476618 2.879285 3.577736 13 H 3.253573 2.889624 4.050695 3.577722 4.429907 14 C 3.148759 3.388834 4.014047 2.629591 3.153826 15 H 4.065635 4.137608 5.002775 3.487434 4.044764 16 H 3.501889 4.013249 4.188791 2.808449 2.952917 6 7 8 9 10 6 C 0.000000 7 H 1.078721 0.000000 8 H 1.078265 1.787387 0.000000 9 C 3.148745 4.065625 3.501873 0.000000 10 H 3.388825 4.137600 4.013239 1.072106 0.000000 11 H 4.014032 5.002762 4.188773 1.074694 1.810536 12 C 2.629577 3.487424 2.808426 1.350055 2.112709 13 H 3.153802 4.044745 2.952878 2.095015 3.051484 14 C 1.882215 2.387131 2.353909 2.419256 2.706265 15 H 2.387128 2.628402 2.566334 3.360995 3.742699 16 H 2.353917 2.566347 3.137913 2.703933 2.555036 11 12 13 14 15 11 H 0.000000 12 C 2.113510 0.000000 13 H 2.430687 1.075775 0.000000 14 C 3.399387 1.434712 2.153551 0.000000 15 H 4.250379 2.145508 2.444506 1.078720 0.000000 16 H 3.765418 2.139475 3.058310 1.078265 1.787388 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5849684 4.0265563 2.4666627 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 231.7212789318 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.628963299 A.U. after 11 cycles Convg = 0.3463D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D+01 2.90D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-01 2.08D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.71D-03 2.00D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.03D-05 1.70D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-07 1.07D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-09 9.11D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.47D-12 4.87D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.60D-14 2.35D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 59.64 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.029243114 0.001584069 0.005333021 2 1 -0.000919158 0.000290749 -0.000777089 3 1 0.000880239 -0.000032071 0.000123791 4 6 -0.000093894 -0.006007332 -0.001168873 5 1 0.000314988 -0.000202399 0.000059273 6 6 -0.029368929 0.004489634 -0.004761834 7 1 -0.000288195 -0.000272324 0.000261412 8 1 0.000355391 0.000150705 -0.000300842 9 6 -0.029243808 0.001576021 -0.005332776 10 1 0.000919247 0.000290889 0.000777168 11 1 -0.000880309 -0.000032361 -0.000123802 12 6 0.000094460 -0.006007828 0.001168258 13 1 -0.000315346 -0.000202546 -0.000059449 14 6 0.029369021 0.004496491 0.004762310 15 1 0.000288318 -0.000272267 -0.000261448 16 1 -0.000355139 0.000150571 0.000300880 ------------------------------------------------------------------- Cartesian Forces: Max 0.029369021 RMS 0.008736697 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 0.94291 # 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 1.068834 -1.196786 0.271116 2 1 0 0.782396 -1.267923 1.301202 3 1 0 1.319628 -2.129264 -0.200034 4 6 0 1.412243 -0.023347 -0.279742 5 1 0 1.811852 -0.008898 -1.278387 6 6 0 0.885025 1.220628 0.242528 7 1 0 1.296649 2.120348 -0.189587 8 1 0 0.848494 1.285507 1.319383 9 6 0 -1.068534 -1.197046 -0.271118 10 1 0 -0.782088 -1.268106 -1.301207 11 1 0 -1.319088 -2.129590 0.200030 12 6 0 -1.412233 -0.023696 0.279747 13 1 0 -1.811827 -0.009349 1.278399 14 6 0 -0.885335 1.220411 -0.242530 15 1 0 -1.297180 2.120028 0.189587 16 1 0 -0.848829 1.285297 -1.319386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071533 0.000000 3 H 1.074428 1.812246 0.000000 4 C 1.341019 2.108331 2.109459 0.000000 5 H 2.089046 3.049459 2.429214 1.075727 0.000000 6 C 2.424561 2.706328 3.406834 1.448516 2.164238 7 H 3.356713 3.737283 4.249687 2.148702 2.446346 8 H 2.703552 2.554350 3.767129 2.141988 3.058097 9 C 2.205075 2.429640 2.564644 2.744430 3.274585 10 H 2.429650 3.036468 2.524161 2.721746 2.883513 11 H 2.564633 2.524140 2.668871 3.482327 4.060275 12 C 2.744432 2.721739 3.482336 2.879356 3.580883 13 H 3.274574 2.883491 4.060273 3.580870 4.434885 14 C 3.150468 3.369902 4.010485 2.612888 3.139907 15 H 4.075036 4.127775 5.005594 3.486445 4.043928 16 H 3.516797 4.005909 4.196949 2.811735 2.959027 6 7 8 9 10 6 C 0.000000 7 H 1.079654 0.000000 8 H 1.079427 1.781795 0.000000 9 C 3.150456 4.075026 3.516783 0.000000 10 H 3.369893 4.127768 4.005900 1.071534 0.000000 11 H 4.010471 5.005582 4.196933 1.074428 1.812246 12 C 2.612876 3.486437 2.811716 1.341019 2.108329 13 H 3.139886 4.043911 2.958993 2.089047 3.049460 14 C 1.835608 2.360878 2.334518 2.424557 2.706321 15 H 2.360876 2.621397 2.564523 3.356711 3.737277 16 H 2.334525 2.564534 3.137516 2.703546 2.554339 11 12 13 14 15 11 H 0.000000 12 C 2.109459 0.000000 13 H 2.429217 1.075727 0.000000 14 C 3.406832 1.448515 2.164237 0.000000 15 H 4.249687 2.148702 2.446348 1.079654 0.000000 16 H 3.767123 2.141988 3.058098 1.079427 1.781796 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5807538 4.0203639 2.4626434 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 231.6881094855 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. DSYEVD returned Info= 149 IAlg= 4 N= 74 NDim= 74 NE2= 23026005 trying DSYEV. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.634829634 A.U. after 11 cycles Convg = 0.3005D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D+01 2.70D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.47D-01 1.99D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.17D-03 2.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.70D-05 1.79D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-07 1.08D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-09 8.78D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-12 4.81D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.85D-14 2.44D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 58.57 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.032435919 0.000854585 0.006267557 2 1 -0.000771323 0.000257174 -0.000795987 3 1 0.001562704 -0.000067041 0.000308687 4 6 -0.000271290 -0.005136376 -0.001594594 5 1 0.000462803 -0.000111734 0.000087667 6 6 -0.032024235 0.004340544 -0.005680032 7 1 -0.000572162 -0.000261997 0.000219109 8 1 0.000002466 0.000125828 -0.000399992 9 6 -0.032436363 0.000845884 -0.006267312 10 1 0.000771356 0.000257289 0.000796032 11 1 -0.001562723 -0.000067479 -0.000308679 12 6 0.000271677 -0.005136728 0.001593981 13 1 -0.000463109 -0.000111905 -0.000087819 14 6 0.032024267 0.004348047 0.005680483 15 1 0.000572262 -0.000261885 -0.000219137 16 1 -0.000002248 0.000125793 0.000400034 ------------------------------------------------------------------- Cartesian Forces: Max 0.032436363 RMS 0.009579684 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 1.25715 # 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 1.092212 -1.196280 0.275499 2 1 0 0.776326 -1.266208 1.296568 3 1 0 1.335503 -2.130001 -0.196753 4 6 0 1.411968 -0.026694 -0.280905 5 1 0 1.816292 -0.009264 -1.277567 6 6 0 0.862302 1.223463 0.238300 7 1 0 1.291039 2.118906 -0.188219 8 1 0 0.847219 1.286423 1.316816 9 6 0 -1.091912 -1.196547 -0.275501 10 1 0 -0.776018 -1.266390 -1.296573 11 1 0 -1.334963 -2.130331 0.196750 12 6 0 -1.411957 -0.027043 0.280910 13 1 0 -1.816271 -0.009717 1.277578 14 6 0 -0.862613 1.223250 -0.238303 15 1 0 -1.291569 2.118588 0.188219 16 1 0 -0.847553 1.286212 -1.316818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071100 0.000000 3 H 1.074266 1.813512 0.000000 4 C 1.334077 2.104485 2.106379 0.000000 5 H 2.084541 3.047557 2.428341 1.075694 0.000000 6 C 2.430925 2.706618 3.414515 1.461026 2.174297 7 H 3.353360 3.732093 4.249149 2.151003 2.447791 8 H 2.703364 2.553696 3.768457 2.143812 3.057569 9 C 2.252553 2.442656 2.601899 2.763693 3.297185 10 H 2.442664 3.022276 2.532577 2.712142 2.881111 11 H 2.601889 2.532558 2.699302 3.492717 4.074671 12 C 2.763694 2.712135 3.492726 2.879269 3.584796 13 H 3.297175 2.881092 4.074670 3.584784 4.441202 14 C 3.152691 3.352515 4.009705 2.595745 3.126611 15 H 4.083916 4.118430 5.010011 3.483018 4.041668 16 H 3.530004 3.997702 4.206042 2.811098 2.962409 6 7 8 9 10 6 C 0.000000 7 H 1.080533 0.000000 8 H 1.080457 1.776269 0.000000 9 C 3.152680 4.083907 3.529992 0.000000 10 H 3.352507 4.118423 3.997694 1.071100 0.000000 11 H 4.009692 5.010000 4.206029 1.074266 1.813512 12 C 2.595734 3.483011 2.811081 1.334077 2.104484 13 H 3.126593 4.041654 2.962380 2.084542 3.047558 14 C 1.789549 2.333007 2.312123 2.430921 2.706612 15 H 2.333006 2.609898 2.557468 3.353359 3.732087 16 H 2.312128 2.557477 3.131817 2.703358 2.553685 11 12 13 14 15 11 H 0.000000 12 C 2.106379 0.000000 13 H 2.428344 1.075694 0.000000 14 C 3.414512 1.461025 2.174296 0.000000 15 H 4.249149 2.151003 2.447794 1.080533 0.000000 16 H 3.768452 2.143811 3.057571 1.080457 1.776270 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5761590 4.0113043 2.4574184 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 231.6421964609 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.640981309 A.U. after 11 cycles Convg = 0.2396D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D+01 2.62D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.36D-01 1.90D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-03 2.35D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.91D-05 1.78D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.97D-07 1.05D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-09 7.95D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.05D-12 4.42D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-14 2.19D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 57.55 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.033105738 0.000157333 0.006697925 2 1 -0.000468913 0.000165554 -0.000741359 3 1 0.002273186 -0.000071454 0.000509097 4 6 -0.000476248 -0.003718512 -0.001854960 5 1 0.000580871 0.000025810 0.000120076 6 6 -0.031423396 0.003589836 -0.006005624 7 1 -0.000841954 -0.000224066 0.000150864 8 1 -0.000371272 0.000076564 -0.000466318 9 6 -0.033105970 0.000148550 -0.006697707 10 1 0.000468941 0.000165603 0.000741388 11 1 -0.002273190 -0.000072061 -0.000509075 12 6 0.000476352 -0.003718744 0.001854381 13 1 -0.000581154 0.000025619 -0.000120203 14 6 0.031423501 0.003597227 0.006006048 15 1 0.000842037 -0.000223889 -0.000150889 16 1 0.000371472 0.000076630 0.000466356 ------------------------------------------------------------------- Cartesian Forces: Max 0.033105970 RMS 0.009579748 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0033165880 Current lowest Hessian eigenvalue = 0.0004388829 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 1.57137 # 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 1.115986 -1.196236 0.280169 2 1 0 0.773103 -1.265344 1.292226 3 1 0 1.357615 -2.130501 -0.191700 4 6 0 1.411560 -0.028999 -0.282230 5 1 0 1.821694 -0.008415 -1.276442 6 6 0 0.840413 1.225692 0.233968 7 1 0 1.283268 2.117663 -0.187347 8 1 0 0.843005 1.286856 1.313553 9 6 0 -1.115687 -1.196509 -0.280171 10 1 0 -0.772795 -1.265526 -1.292232 11 1 0 -1.357075 -2.130836 0.191696 12 6 0 -1.411549 -0.029349 0.282234 13 1 0 -1.821675 -0.008869 1.276452 14 6 0 -0.840723 1.225485 -0.233970 15 1 0 -1.283798 2.117345 0.187347 16 1 0 -0.843337 1.286646 -1.313555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070796 0.000000 3 H 1.074195 1.814438 0.000000 4 C 1.328946 2.101211 2.104142 0.000000 5 H 2.081341 3.045894 2.428020 1.075683 0.000000 6 C 2.437993 2.707342 3.422385 1.472046 2.183409 7 H 3.350893 3.727485 4.248816 2.152584 2.448722 8 H 2.703359 2.553247 3.769474 2.145053 3.056736 9 C 2.300944 2.458597 2.645258 2.783893 3.321495 10 H 2.458605 3.011515 2.549117 2.705644 2.883045 11 H 2.645248 2.549098 2.741630 3.508228 4.094469 12 C 2.783894 2.705638 3.508236 2.878987 3.589397 13 H 3.321487 2.883029 4.094469 3.589387 4.448754 14 C 3.155595 3.337355 4.012121 2.578534 3.114117 15 H 4.092359 4.110254 5.016466 3.477391 4.038022 16 H 3.541696 3.989440 4.216591 2.806976 2.963267 6 7 8 9 10 6 C 0.000000 7 H 1.081314 0.000000 8 H 1.081319 1.771093 0.000000 9 C 3.155586 4.092351 3.541685 0.000000 10 H 3.337348 4.110247 3.989433 1.070796 0.000000 11 H 4.012109 5.016456 4.216579 1.074195 1.814439 12 C 2.578525 3.477385 2.806961 1.328946 2.101210 13 H 3.114101 4.038009 2.963242 2.081342 3.045895 14 C 1.745046 2.304234 2.287692 2.437990 2.707336 15 H 2.304233 2.594267 2.545848 3.350891 3.727479 16 H 2.287696 2.545855 3.121769 2.703353 2.553237 11 12 13 14 15 11 H 0.000000 12 C 2.104142 0.000000 13 H 2.428023 1.075683 0.000000 14 C 3.422382 1.472045 2.183408 0.000000 15 H 4.248816 2.152585 2.448724 1.081314 0.000000 16 H 3.769469 2.145052 3.056737 1.081319 1.771094 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5718395 3.9981962 2.4507970 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 231.5788006414 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.646988453 A.U. after 11 cycles Convg = 0.1850D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D+01 2.56D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.27D-01 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-03 2.41D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-05 1.86D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.84D-07 1.06D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-09 7.31D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.30D-12 4.04D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-14 2.28D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 56.65 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.032123632 -0.000249320 0.006662195 2 1 -0.000104831 0.000040130 -0.000640032 3 1 0.002896912 -0.000032463 0.000682641 4 6 -0.000614456 -0.002293226 -0.001911148 5 1 0.000657066 0.000173960 0.000154386 6 6 -0.028291528 0.002521749 -0.005707285 7 1 -0.001006807 -0.000174175 0.000088987 8 1 -0.000643082 0.000014640 -0.000472255 9 6 -0.032123739 -0.000257802 -0.006662011 10 1 0.000104874 0.000040095 0.000640057 11 1 -0.002896924 -0.000033221 -0.000682614 12 6 0.000614299 -0.002293366 0.001910614 13 1 -0.000657339 0.000173758 -0.000154494 14 6 0.028291780 0.002528417 0.005707680 15 1 0.001006874 -0.000173954 -0.000089009 16 1 0.000643268 0.000014779 0.000472287 ------------------------------------------------------------------- Cartesian Forces: Max 0.032123739 RMS 0.008982605 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 1.88557 # 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 1.140415 -1.196428 0.285069 2 1 0 0.773091 -1.265571 1.288311 3 1 0 1.386557 -2.130474 -0.184888 4 6 0 1.411080 -0.030404 -0.283643 5 1 0 1.828039 -0.006223 -1.274942 6 6 0 0.820005 1.227222 0.229768 7 1 0 1.273972 2.116625 -0.186811 8 1 0 0.836610 1.286701 1.310008 9 6 0 -1.140116 -1.196707 -0.285071 10 1 0 -0.772782 -1.265754 -1.288316 11 1 0 -1.386017 -2.130817 0.184885 12 6 0 -1.411070 -0.030754 0.283647 13 1 0 -1.828022 -0.006678 1.274951 14 6 0 -0.820315 1.227020 -0.229769 15 1 0 -1.274501 2.116311 0.186811 16 1 0 -0.836940 1.286493 -1.310010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070608 0.000000 3 H 1.074192 1.815135 0.000000 4 C 1.325256 2.098501 2.102533 0.000000 5 H 2.079195 3.044527 2.428079 1.075692 0.000000 6 C 2.445363 2.708641 3.430313 1.481413 2.191271 7 H 3.349154 3.723724 4.248592 2.153581 2.448980 8 H 2.703466 2.553155 3.770179 2.145812 3.055577 9 C 2.350720 2.478030 2.695558 2.805150 3.347692 10 H 2.478038 3.004785 2.574498 2.702722 2.889787 11 H 2.695549 2.574480 2.797124 3.529165 4.120092 12 C 2.805151 2.702717 3.529173 2.878601 3.594666 13 H 3.347685 2.889772 4.120092 3.594658 4.457437 14 C 3.159528 3.325135 4.018092 2.561863 3.102749 15 H 4.100696 4.104030 5.025392 3.470166 4.033314 16 H 3.552338 3.982022 4.229125 2.800221 2.962171 6 7 8 9 10 6 C 0.000000 7 H 1.081972 0.000000 8 H 1.082004 1.766501 0.000000 9 C 3.159520 4.100689 3.552329 0.000000 10 H 3.325128 4.104023 3.982017 1.070609 0.000000 11 H 4.018081 5.025383 4.229114 1.074192 1.815135 12 C 2.561855 3.470161 2.800208 1.325256 2.098500 13 H 3.102735 4.033303 2.962149 2.079195 3.044527 14 C 1.703474 2.275803 2.262714 2.445359 2.708634 15 H 2.275803 2.575715 2.531128 3.349152 3.723719 16 H 2.262718 2.531135 3.108900 2.703460 2.553145 11 12 13 14 15 11 H 0.000000 12 C 2.102534 0.000000 13 H 2.428081 1.075692 0.000000 14 C 3.430310 1.481412 2.191271 0.000000 15 H 4.248592 2.153582 2.448983 1.081972 0.000000 16 H 3.770173 2.145811 3.055578 1.082004 1.766502 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5685115 3.9792924 2.4423963 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 231.4864730904 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.652562394 A.U. after 11 cycles Convg = 0.1611D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D+01 2.51D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.21D-01 1.78D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.09D-03 2.43D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.73D-05 1.92D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-07 1.09D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-09 7.25D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-12 3.92D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-14 2.62D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 55.89 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.030161533 -0.000327737 0.006253427 2 1 0.000251518 -0.000092092 -0.000518510 3 1 0.003349365 0.000054129 0.000802031 4 6 -0.000569976 -0.001137039 -0.001782747 5 1 0.000689525 0.000302964 0.000185092 6 6 -0.023382783 0.001383190 -0.004844133 7 1 -0.001016822 -0.000129184 0.000055764 8 1 -0.000754149 -0.000052567 -0.000416102 9 6 -0.030161604 -0.000335686 -0.006253277 10 1 -0.000251451 -0.000092210 0.000518534 11 1 -0.003349404 0.000053261 -0.000802003 12 6 0.000569641 -0.001137140 0.001782268 13 1 -0.000689790 0.000302762 -0.000185184 14 6 0.023383196 0.001388701 0.004844493 15 1 0.001016876 -0.000128956 -0.000055782 16 1 0.000754323 -0.000052396 0.000416128 ------------------------------------------------------------------- Cartesian Forces: Max 0.030161604 RMS 0.008011677 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 = 0.31414 NET REACTION COORDINATE UP TO THIS POINT = 2.19971 # 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 1.165807 -1.196634 0.290134 2 1 0 0.776634 -1.267073 1.284919 3 1 0 1.422668 -2.129531 -0.176456 4 6 0 1.410700 -0.031062 -0.285067 5 1 0 1.835305 -0.002640 -1.273027 6 6 0 0.801913 1.227984 0.226016 7 1 0 1.264188 2.115726 -0.186317 8 1 0 0.829081 1.285808 1.306647 9 6 0 -1.165507 -1.196920 -0.290135 10 1 0 -0.776324 -1.267257 -1.284924 11 1 0 -1.422128 -2.129884 0.176453 12 6 0 -1.410690 -0.031412 0.285071 13 1 0 -1.835291 -0.003098 1.273036 14 6 0 -0.802222 1.227786 -0.226017 15 1 0 -1.264717 2.115414 0.186317 16 1 0 -0.829409 1.285601 -1.306648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070521 0.000000 3 H 1.074235 1.815712 0.000000 4 C 1.322644 2.096335 2.101312 0.000000 5 H 2.077817 3.043462 2.428252 1.075715 0.000000 6 C 2.452611 2.710577 3.438056 1.488968 2.197605 7 H 3.347897 3.720964 4.248226 2.154047 2.448385 8 H 2.703553 2.553512 3.770475 2.146156 3.054064 9 C 2.402444 2.501525 2.753423 2.827737 3.375982 10 H 2.501532 3.002627 2.609173 2.703880 2.901725 11 H 2.753414 2.609156 2.866602 3.555696 4.151751 12 C 2.827738 2.703875 3.555704 2.878420 3.600693 13 H 3.375976 2.901711 4.151752 3.600685 4.467182 14 C 3.165021 3.316630 4.027924 2.546608 3.093013 15 H 4.109486 4.100641 5.037182 3.462285 4.028148 16 H 3.562596 3.976398 4.244092 2.792010 2.959966 6 7 8 9 10 6 C 0.000000 7 H 1.082498 0.000000 8 H 1.082518 1.762675 0.000000 9 C 3.165014 4.109480 3.562588 0.000000 10 H 3.316624 4.100634 3.976393 1.070521 0.000000 11 H 4.027914 5.037172 4.244082 1.074235 1.815712 12 C 2.546601 3.462280 2.792000 1.322643 2.096334 13 H 3.093002 4.028139 2.959947 2.077817 3.043463 14 C 1.666608 2.249459 2.239102 2.452608 2.710571 15 H 2.249459 2.556211 2.515427 3.347895 3.720959 16 H 2.239104 2.515432 3.095142 2.703548 2.553503 11 12 13 14 15 11 H 0.000000 12 C 2.101312 0.000000 13 H 2.428254 1.075715 0.000000 14 C 3.438054 1.488967 2.197604 0.000000 15 H 4.248227 2.154048 2.448388 1.082498 0.000000 16 H 3.770471 2.146155 3.054065 1.082518 1.762676 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5668621 3.9523556 2.4316295 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 231.3444000872 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.657538046 A.U. after 11 cycles Convg = 0.1698D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D+01 2.48D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.15D-01 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.22D-03 2.43D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-05 1.91D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-07 1.14D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-09 7.47D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-12 4.03D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-14 2.69D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 55.28 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.027675577 -0.000171407 0.005582017 2 1 0.000558346 -0.000207135 -0.000395356 3 1 0.003578103 0.000179799 0.000855067 4 6 -0.000246643 -0.000336437 -0.001519052 5 1 0.000683011 0.000393232 0.000204807 6 6 -0.017557069 0.000362119 -0.003589905 7 1 -0.000876118 -0.000098627 0.000059016 8 1 -0.000709709 -0.000119423 -0.000314214 9 6 -0.027675676 -0.000178697 -0.005581898 10 1 -0.000558256 -0.000207325 0.000395380 11 1 -0.003578181 0.000178878 -0.000855041 12 6 0.000246229 -0.000336574 0.001518634 13 1 -0.000683263 0.000393040 -0.000204887 14 6 0.017557616 0.000366246 0.003590224 15 1 0.000876163 -0.000098430 -0.000059029 16 1 0.000709870 -0.000119258 0.000314236 ------------------------------------------------------------------- Cartesian Forces: Max 0.027675676 RMS 0.006883040 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 = 0.31405 NET REACTION COORDINATE UP TO THIS POINT = 2.51376 # 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 1.192343 -1.196669 0.295258 2 1 0 0.784047 -1.269923 1.282138 3 1 0 1.465631 -2.127256 -0.166740 4 6 0 1.410744 -0.031127 -0.286412 5 1 0 1.843426 0.002253 -1.270735 6 6 0 0.787041 1.227950 0.223061 7 1 0 1.255203 2.114852 -0.185473 8 1 0 0.821592 1.283999 1.303938 9 6 0 -1.192043 -1.196962 -0.295260 10 1 0 -0.783737 -1.270109 -1.282143 11 1 0 -1.465093 -2.127620 0.166738 12 6 0 -1.410735 -0.031477 0.286415 13 1 0 -1.843415 0.001793 1.270743 14 6 0 -0.787351 1.227755 -0.223062 15 1 0 -1.255732 2.114541 0.185472 16 1 0 -0.821918 1.283794 -1.303939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070516 0.000000 3 H 1.074300 1.816267 0.000000 4 C 1.320806 2.094687 2.100260 0.000000 5 H 2.076935 3.042676 2.428239 1.075741 0.000000 6 C 2.459321 2.713120 3.445263 1.494604 2.202205 7 H 3.346823 3.719216 4.247365 2.153974 2.446809 8 H 2.703444 2.554291 3.770192 2.146129 3.052206 9 C 2.456422 2.529514 2.818723 2.851974 3.406427 10 H 2.529521 3.005576 2.653013 2.709668 2.919078 11 H 2.818714 2.652997 2.949636 3.587627 4.189151 12 C 2.851976 2.709665 3.587635 2.879041 3.607688 13 H 3.406421 2.919066 4.189152 3.607681 4.477935 14 C 3.172645 3.312599 4.041683 2.533854 3.085524 15 H 4.119373 4.100972 5.052001 3.454947 4.023316 16 H 3.573147 3.973461 4.261616 2.783731 2.957618 6 7 8 9 10 6 C 0.000000 7 H 1.082899 0.000000 8 H 1.082881 1.759738 0.000000 9 C 3.172638 4.119367 3.573140 0.000000 10 H 3.312594 4.100966 3.973457 1.070516 0.000000 11 H 4.041674 5.051993 4.261607 1.074300 1.816267 12 C 2.533849 3.454943 2.783723 1.320806 2.094686 13 H 3.085514 4.023309 2.957603 2.076936 3.042676 14 C 1.636379 2.227191 2.218916 2.459318 2.713114 15 H 2.227191 2.538187 2.501207 3.346822 3.719211 16 H 2.218918 2.501211 3.082555 2.703439 2.554282 11 12 13 14 15 11 H 0.000000 12 C 2.100260 0.000000 13 H 2.428241 1.075741 0.000000 14 C 3.445260 1.494604 2.202205 0.000000 15 H 4.247365 2.153975 2.446812 1.082899 0.000000 16 H 3.770187 2.146129 3.052207 1.082881 1.759739 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5674564 3.9152665 2.4178661 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 231.1256582060 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.661869526 A.U. after 11 cycles Convg = 0.1848D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D+01 2.45D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-01 1.84D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.28D-03 2.42D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.39D-05 1.83D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.59D-07 1.18D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-09 7.66D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-12 3.97D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-14 2.56D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 54.82 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.024975017 0.000081988 0.004759583 2 1 0.000793679 -0.000286907 -0.000281560 3 1 0.003565999 0.000321162 0.000842068 4 6 0.000377244 0.000130252 -0.001180941 5 1 0.000647188 0.000436468 0.000207374 6 6 -0.011857047 -0.000418383 -0.002230877 7 1 -0.000642783 -0.000082623 0.000092185 8 1 -0.000565678 -0.000179396 -0.000195396 9 6 -0.024975171 0.000075409 -0.004759490 10 1 -0.000793573 -0.000287154 0.000281585 11 1 -0.003566121 0.000320249 -0.000842046 12 6 -0.000377654 0.000129996 0.001180587 13 1 -0.000647421 0.000436293 -0.000207443 14 6 0.011857673 -0.000415614 0.002231149 15 1 0.000642822 -0.000082480 -0.000092192 16 1 0.000565826 -0.000179261 0.000195414 ------------------------------------------------------------------- Cartesian Forces: Max 0.024975171 RMS 0.005807711 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 = 0.31393 NET REACTION COORDINATE UP TO THIS POINT = 2.82769 # 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 1.219883 -1.196415 0.300273 2 1 0 0.795434 -1.273985 1.280051 3 1 0 1.513941 -2.123380 -0.156353 4 6 0 1.411648 -0.030757 -0.287580 5 1 0 1.852232 0.008198 -1.268213 6 6 0 0.775941 1.227163 0.221150 7 1 0 1.248108 2.113905 -0.183887 8 1 0 0.815104 1.281151 1.302216 9 6 0 -1.219584 -1.196715 -0.300274 10 1 0 -0.795121 -1.274174 -1.280055 11 1 0 -1.513404 -2.123756 0.156350 12 6 0 -1.411639 -0.031107 0.287582 13 1 0 -1.852224 0.007736 1.268219 14 6 0 -0.776250 1.226971 -0.221151 15 1 0 -1.248635 2.113596 0.183887 16 1 0 -0.815428 1.280948 -1.302217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070579 0.000000 3 H 1.074356 1.816860 0.000000 4 C 1.319509 2.093514 2.099228 0.000000 5 H 2.076320 3.042115 2.427818 1.075766 0.000000 6 C 2.465173 2.716135 3.451564 1.498430 2.205103 7 H 3.345658 3.718309 4.245705 2.153386 2.444326 8 H 2.702975 2.555308 3.769169 2.145791 3.050106 9 C 2.512302 2.561971 2.889910 2.878021 3.438717 10 H 2.561977 3.013969 2.704742 2.720465 2.941615 11 H 2.889902 2.704727 3.043452 3.624038 4.231089 12 C 2.878023 2.720461 3.624046 2.881279 3.615923 13 H 3.438712 2.941605 4.231091 3.615917 4.489597 14 C 3.182645 3.313393 4.058821 2.524518 3.080692 15 H 4.130775 4.105545 5.069473 3.449295 4.019536 16 H 3.584382 3.973747 4.281170 2.776676 2.955919 6 7 8 9 10 6 C 0.000000 7 H 1.083193 0.000000 8 H 1.083122 1.757690 0.000000 9 C 3.182639 4.130769 3.584377 0.000000 10 H 3.313388 4.105539 3.973744 1.070579 0.000000 11 H 4.058813 5.069466 4.281163 1.074356 1.816860 12 C 2.524513 3.449292 2.776669 1.319509 2.093513 13 H 3.080683 4.019530 2.955906 2.076321 3.042115 14 C 1.613978 2.210444 2.203631 2.465170 2.716130 15 H 2.210444 2.523685 2.490511 3.345656 3.718304 16 H 2.203632 2.490514 3.072736 2.702970 2.555299 11 12 13 14 15 11 H 0.000000 12 C 2.099228 0.000000 13 H 2.427820 1.075766 0.000000 14 C 3.451562 1.498429 2.205103 0.000000 15 H 4.245705 2.153387 2.444329 1.083193 0.000000 16 H 3.769165 2.145791 3.050108 1.083122 1.757690 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5705954 3.8673167 2.4008208 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 230.8107440039 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.665611745 A.U. after 11 cycles Convg = 0.1818D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D+01 2.44D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.03D-01 1.85D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.27D-03 2.41D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-05 1.68D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.48D-07 1.20D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-09 7.77D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.71D-12 3.78D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-14 2.35D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.50 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022285020 0.000317357 0.003898894 2 1 0.000948696 -0.000323030 -0.000184385 3 1 0.003344761 0.000442127 0.000773557 4 6 0.001197385 0.000350026 -0.000832250 5 1 0.000595240 0.000437513 0.000191775 6 6 -0.007274956 -0.000920925 -0.001072277 7 1 -0.000406002 -0.000074848 0.000138528 8 1 -0.000401152 -0.000225360 -0.000091123 9 6 -0.022285224 0.000311489 -0.003898821 10 1 -0.000948585 -0.000323313 0.000184411 11 1 -0.003344918 0.000441278 -0.000773543 12 6 -0.001197741 0.000349596 0.000831958 13 1 -0.000595447 0.000437358 -0.000191835 14 6 0.007275602 -0.000919247 0.001072501 15 1 0.000406037 -0.000074761 -0.000138528 16 1 0.000401286 -0.000225261 0.000091138 ------------------------------------------------------------------- Cartesian Forces: Max 0.022285224 RMS 0.004929139 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 = 0.31392 NET REACTION COORDINATE UP TO THIS POINT = 3.14161 # 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 1.248025 -1.195837 0.304988 2 1 0 0.810498 -1.278897 1.278674 3 1 0 1.565119 -2.117954 -0.146049 4 6 0 1.413798 -0.030095 -0.288496 5 1 0 1.861494 0.014828 -1.265672 6 6 0 0.768327 1.225740 0.220283 7 1 0 1.243203 2.112865 -0.181319 8 1 0 0.809946 1.277276 1.301540 9 6 0 -1.247726 -1.196144 -0.304990 10 1 0 -0.810184 -1.279091 -1.278679 11 1 0 -1.564584 -2.118343 0.146047 12 6 0 -1.413790 -0.030446 0.288498 13 1 0 -1.861489 0.014363 1.265677 14 6 0 -0.768635 1.225549 -0.220284 15 1 0 -1.243730 2.112557 0.181318 16 1 0 -0.810268 1.277074 -1.301540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070698 0.000000 3 H 1.074376 1.817500 0.000000 4 C 1.318582 2.092726 2.098177 0.000000 5 H 2.075819 3.041712 2.426964 1.075789 0.000000 6 C 2.470084 2.719407 3.456785 1.500870 2.206668 7 H 3.344253 3.717911 4.243195 2.152410 2.441284 8 H 2.702095 2.556275 3.767412 2.145244 3.047967 9 C 2.569212 2.598293 2.964303 2.905797 3.472264 10 H 2.598299 3.027650 2.761993 2.736156 2.968545 11 H 2.964296 2.761979 3.143304 3.663382 4.275673 12 C 2.905798 2.736153 3.663389 2.885858 3.625600 13 H 3.472260 2.968536 4.275675 3.625595 4.502037 14 C 3.194673 3.318552 4.078104 2.518791 3.078353 15 H 4.143623 4.114123 5.088618 3.445888 4.017047 16 H 3.596219 3.977107 4.301609 2.771537 2.955142 6 7 8 9 10 6 C 0.000000 7 H 1.083413 0.000000 8 H 1.083283 1.756357 0.000000 9 C 3.194668 4.143618 3.596215 0.000000 10 H 3.318548 4.114118 3.977105 1.070698 0.000000 11 H 4.078097 5.088611 4.301603 1.074376 1.817500 12 C 2.518787 3.445885 2.771532 1.318582 2.092725 13 H 3.078346 4.017042 2.955131 2.075820 3.041712 14 C 1.598859 2.199168 2.193294 2.470082 2.719402 15 H 2.199168 2.513234 2.483984 3.344251 3.717907 16 H 2.193295 2.483986 3.066124 2.702090 2.556268 11 12 13 14 15 11 H 0.000000 12 C 2.098177 0.000000 13 H 2.426965 1.075789 0.000000 14 C 3.456783 1.500869 2.206668 0.000000 15 H 4.243196 2.152410 2.441286 1.083413 0.000000 16 H 3.767408 2.145243 3.047969 1.083283 1.756357 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5762396 3.8100413 2.3808435 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 230.4023641807 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.668864496 A.U. after 10 cycles Convg = 0.9557D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.95D-01 1.84D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.20D-03 2.39D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.05D-05 1.49D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-07 1.18D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-09 7.78D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-12 3.52D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-14 2.15D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.31 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019754155 0.000485431 0.003097583 2 1 0.001027408 -0.000320599 -0.000109252 3 1 0.002993660 0.000511897 0.000668215 4 6 0.002011364 0.000436154 -0.000525191 5 1 0.000539007 0.000412610 0.000164155 6 6 -0.004240420 -0.001200293 -0.000270170 7 1 -0.000234106 -0.000068414 0.000181246 8 1 -0.000275637 -0.000253827 -0.000018921 9 6 -0.019754392 0.000480234 -0.003097524 10 1 -0.001027301 -0.000320899 0.000109278 11 1 -0.002993837 0.000511143 -0.000668206 12 6 -0.002011653 0.000435545 0.000524953 13 1 -0.000539187 0.000412474 -0.000164206 14 6 0.004241047 -0.001199333 0.000270349 15 1 0.000234137 -0.000068368 -0.000181241 16 1 0.000275757 -0.000253755 0.000018934 ------------------------------------------------------------------- Cartesian Forces: Max 0.019754392 RMS 0.004260426 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 = 0.31405 NET REACTION COORDINATE UP TO THIS POINT = 3.45566 # 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 1.276402 -1.194961 0.309273 2 1 0 0.828666 -1.284232 1.277936 3 1 0 1.616849 -2.111293 -0.136448 4 6 0 1.417360 -0.029229 -0.289137 5 1 0 1.871022 0.021863 -1.263283 6 6 0 0.763250 1.223794 0.220271 7 1 0 1.239964 2.111783 -0.177708 8 1 0 0.805787 1.272479 1.301741 9 6 0 -1.276103 -1.195276 -0.309274 10 1 0 -0.828350 -1.284432 -1.277940 11 1 0 -1.616317 -2.111695 0.136446 12 6 0 -1.417352 -0.029581 0.289139 13 1 0 -1.871021 0.021396 1.263288 14 6 0 -0.763557 1.223605 -0.220272 15 1 0 -1.240491 2.111476 0.177708 16 1 0 -0.806108 1.272278 -1.301741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070862 0.000000 3 H 1.074354 1.818170 0.000000 4 C 1.317912 2.092202 2.097164 0.000000 5 H 2.075371 3.041412 2.425843 1.075816 0.000000 6 C 2.474191 2.722707 3.461024 1.502473 2.207426 7 H 3.342609 3.717659 4.240060 2.151237 2.438129 8 H 2.700875 2.556925 3.765119 2.144611 3.045999 9 C 2.626382 2.637651 3.039429 2.935100 3.506559 10 H 2.637656 3.046014 2.822357 2.756171 2.998872 11 H 3.039423 2.822345 3.244663 3.704184 4.321209 12 C 2.935102 2.756168 3.704190 2.893094 3.636765 13 H 3.506556 2.998864 4.321210 3.636761 4.515135 14 C 3.208007 3.327018 4.098158 2.516095 3.077834 15 H 4.157472 4.125863 5.108312 3.444522 4.015526 16 H 3.608251 3.982833 4.321710 2.768230 2.955003 6 7 8 9 10 6 C 0.000000 7 H 1.083590 0.000000 8 H 1.083400 1.755480 0.000000 9 C 3.208003 4.157468 3.608248 0.000000 10 H 3.327015 4.125858 3.982832 1.070862 0.000000 11 H 4.098152 5.108307 4.321705 1.074354 1.818170 12 C 2.516092 3.444519 2.768225 1.317912 2.092202 13 H 3.077828 4.015521 2.954994 2.075372 3.041412 14 C 1.589093 2.191978 2.186722 2.474189 2.722702 15 H 2.191978 2.505788 2.480850 3.342607 3.717655 16 H 2.186723 2.480852 3.062078 2.700872 2.556918 11 12 13 14 15 11 H 0.000000 12 C 2.097164 0.000000 13 H 2.425844 1.075816 0.000000 14 C 3.461022 1.502472 2.207426 0.000000 15 H 4.240061 2.151237 2.438131 1.083590 0.000000 16 H 3.765115 2.144611 3.046000 1.083400 1.755480 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5841720 3.7462969 2.3587107 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 229.9227985747 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.671715824 A.U. after 10 cycles Convg = 0.8825D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.86D-01 1.83D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.10D-03 2.37D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.88D-05 1.30D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.23D-07 1.15D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-09 7.68D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.98D-12 3.25D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-14 1.99D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.20 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017446354 0.000593359 0.002408249 2 1 0.001045160 -0.000294236 -0.000057248 3 1 0.002600362 0.000527174 0.000548416 4 6 0.002640475 0.000474181 -0.000284263 5 1 0.000483673 0.000379257 0.000133707 6 6 -0.002512285 -0.001348469 0.000215191 7 1 -0.000139767 -0.000060726 0.000212964 8 1 -0.000204124 -0.000267660 0.000023709 9 6 -0.017446607 0.000588777 -0.002408202 10 1 -0.001045064 -0.000294537 0.000057272 11 1 -0.002600541 0.000526526 -0.000548413 12 6 -0.002640710 0.000473433 0.000284071 13 1 -0.000483829 0.000379138 -0.000133750 14 6 0.002512879 -0.001347913 -0.000215049 15 1 0.000139793 -0.000060702 -0.000212955 16 1 0.000204231 -0.000267603 -0.000023698 ------------------------------------------------------------------- Cartesian Forces: Max 0.017446607 RMS 0.003736557 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 = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 3.76984 # 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 1.304811 -1.193823 0.313073 2 1 0 0.849339 -1.289670 1.277710 3 1 0 1.667702 -2.103755 -0.127905 4 6 0 1.422268 -0.028185 -0.289517 5 1 0 1.880673 0.029202 -1.261127 6 6 0 0.759717 1.221387 0.220914 7 1 0 1.237605 2.110718 -0.173063 8 1 0 0.802049 1.266846 1.302624 9 6 0 -1.304514 -1.194145 -0.313074 10 1 0 -0.849021 -1.289875 -1.277713 11 1 0 -1.667173 -2.104170 0.127904 12 6 0 -1.422261 -0.028539 0.289518 13 1 0 -1.880674 0.028732 1.261131 14 6 0 -0.760022 1.221198 -0.220914 15 1 0 -1.238131 2.110411 0.173063 16 1 0 -0.802367 1.266646 -1.302625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071058 0.000000 3 H 1.074304 1.818848 0.000000 4 C 1.317430 2.091839 2.096270 0.000000 5 H 2.074972 3.041178 2.424676 1.075850 0.000000 6 C 2.477672 2.725849 3.464489 1.503644 2.207780 7 H 3.340783 3.717274 4.236603 2.150016 2.435185 8 H 2.699421 2.557074 3.762542 2.143989 3.044341 9 C 2.683400 2.679328 3.113799 2.965697 3.541299 10 H 2.679332 3.068324 2.884156 2.779775 3.031743 11 H 3.113794 2.884146 3.344672 3.745478 4.366680 12 C 2.965698 2.779773 3.745482 2.902865 3.649275 13 H 3.541295 3.031737 4.366681 3.649271 4.528744 14 C 3.221957 3.337720 4.117987 2.515563 3.078339 15 H 4.171824 4.139845 5.127733 3.444604 4.014384 16 H 3.620026 3.990113 4.340600 2.766221 2.954944 6 7 8 9 10 6 C 0.000000 7 H 1.083746 0.000000 8 H 1.083492 1.754846 0.000000 9 C 3.221954 4.171821 3.620023 0.000000 10 H 3.337717 4.139842 3.990112 1.071058 0.000000 11 H 4.117982 5.127728 4.340596 1.074304 1.818848 12 C 2.515561 3.444602 2.766217 1.317430 2.091839 13 H 3.078334 4.014380 2.954937 2.074973 3.041178 14 C 1.582662 2.187247 2.182503 2.477670 2.725846 15 H 2.187247 2.499815 2.479888 3.340782 3.717271 16 H 2.182504 2.479890 3.059653 2.699417 2.557068 11 12 13 14 15 11 H 0.000000 12 C 2.096270 0.000000 13 H 2.424677 1.075850 0.000000 14 C 3.464487 1.503643 2.207780 0.000000 15 H 4.236603 2.150016 2.435188 1.083746 0.000000 16 H 3.762539 2.143989 3.044342 1.083492 1.754846 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5942229 3.6788231 2.3352325 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 229.3993641601 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.674226640 A.U. after 10 cycles Convg = 0.8190D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.77D-01 1.81D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.99D-03 2.34D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.72D-05 1.25D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.11D-07 1.09D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-09 7.49D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-12 3.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-14 1.86D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.15 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015369751 0.000662339 0.001839287 2 1 0.001021360 -0.000258420 -0.000024372 3 1 0.002223526 0.000506328 0.000432349 4 6 0.003010864 0.000500761 -0.000108637 5 1 0.000428873 0.000347210 0.000106370 6 6 -0.001603945 -0.001429501 0.000503442 7 1 -0.000098662 -0.000052999 0.000235294 8 1 -0.000172519 -0.000273026 0.000047867 9 6 -0.015370011 0.000658313 -0.001839249 10 1 -0.001021277 -0.000258711 0.000024394 11 1 -0.002223695 0.000505779 -0.000432349 12 6 -0.003011063 0.000499935 0.000108483 13 1 -0.000429007 0.000347105 -0.000106405 14 6 0.001604503 -0.001429154 -0.000503331 15 1 0.000098684 -0.000052984 -0.000235284 16 1 0.000172616 -0.000272976 -0.000047858 ------------------------------------------------------------------- Cartesian Forces: Max 0.015370011 RMS 0.003299233 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 4.08410 # 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 1.333161 -1.192445 0.316379 2 1 0 0.872039 -1.295033 1.277875 3 1 0 1.717039 -2.095606 -0.120581 4 6 0 1.428314 -0.026955 -0.289667 5 1 0 1.890287 0.036853 -1.259230 6 6 0 0.757029 1.218536 0.222101 7 1 0 1.235546 2.109697 -0.167352 8 1 0 0.798230 1.260383 1.304081 9 6 0 -1.332864 -1.192775 -0.316380 10 1 0 -0.871719 -1.295245 -1.277879 11 1 0 -1.716512 -2.096034 0.120579 12 6 0 -1.428307 -0.027310 0.289668 13 1 0 -1.890292 0.036381 1.259233 14 6 0 -0.757333 1.218348 -0.222101 15 1 0 -1.236071 2.109390 0.167352 16 1 0 -0.798546 1.260185 -1.304081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071276 0.000000 3 H 1.074242 1.819512 0.000000 4 C 1.317085 2.091567 2.095536 0.000000 5 H 2.074634 3.040995 2.423617 1.075892 0.000000 6 C 2.480655 2.728721 3.467361 1.504586 2.207938 7 H 3.338812 3.716585 4.233036 2.148814 2.432605 8 H 2.697791 2.556616 3.759859 2.143427 3.043054 9 C 2.740086 2.722811 3.186745 2.997324 3.576262 10 H 2.722815 3.093957 2.946453 2.806292 3.066515 11 H 3.186741 2.946444 3.442009 3.786730 4.411585 12 C 2.997325 2.806290 3.786734 2.914775 3.662822 13 H 3.576260 3.066509 4.411586 3.662819 4.542624 14 C 3.236055 3.349906 4.137042 2.516426 3.079198 15 H 4.186321 4.155417 5.146432 3.445546 4.013062 16 H 3.631179 3.998311 4.357771 2.764900 2.954382 6 7 8 9 10 6 C 0.000000 7 H 1.083891 0.000000 8 H 1.083572 1.754335 0.000000 9 C 3.236053 4.186318 3.631176 0.000000 10 H 3.349904 4.155414 3.998310 1.071276 0.000000 11 H 4.137038 5.146428 4.357768 1.074242 1.819512 12 C 2.516424 3.445544 2.764897 1.317085 2.091566 13 H 3.079194 4.013059 2.954376 2.074635 3.040995 14 C 1.578166 2.183819 2.179628 2.480654 2.728718 15 H 2.183819 2.494177 2.480191 3.338811 3.716582 16 H 2.179628 2.480192 3.058137 2.697788 2.556611 11 12 13 14 15 11 H 0.000000 12 C 2.095536 0.000000 13 H 2.423618 1.075892 0.000000 14 C 3.467360 1.504586 2.207939 0.000000 15 H 4.233037 2.148814 2.432607 1.083891 0.000000 16 H 3.759856 2.143427 3.043055 1.083572 1.754336 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6063107 3.6096620 2.3110634 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 228.8548543754 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.676440364 A.U. after 10 cycles Convg = 0.7651D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.67D-01 1.80D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.88D-03 2.32D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.56D-05 1.21D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-07 1.03D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-09 7.23D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-12 3.09D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-14 1.88D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.14 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013512532 0.000705250 0.001378467 2 1 0.000973136 -0.000222178 -0.000004719 3 1 0.001888600 0.000468896 0.000329515 4 6 0.003137514 0.000521536 0.000014223 5 1 0.000372910 0.000318691 0.000083562 6 6 -0.001128671 -0.001467973 0.000691923 7 1 -0.000083117 -0.000046877 0.000252582 8 1 -0.000162678 -0.000274896 0.000062488 9 6 -0.013512789 0.000701723 -0.001378437 10 1 -0.000973065 -0.000222452 0.000004737 11 1 -0.001888754 0.000468433 -0.000329517 12 6 -0.003137691 0.000520691 -0.000014344 13 1 -0.000373027 0.000318601 -0.000083591 14 6 0.001129196 -0.001467733 -0.000691836 15 1 0.000083136 -0.000046864 -0.000252573 16 1 0.000162769 -0.000274848 -0.000062481 ------------------------------------------------------------------- Cartesian Forces: Max 0.013512789 RMS 0.002917828 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 4.39840 # 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 1.361405 -1.190842 0.319203 2 1 0 0.896437 -1.300256 1.278347 3 1 0 1.764671 -2.087002 -0.114537 4 6 0 1.435231 -0.025528 -0.289617 5 1 0 1.899651 0.044851 -1.257606 6 6 0 0.754778 1.215255 0.223810 7 1 0 1.233498 2.108719 -0.160466 8 1 0 0.793983 1.253031 1.306086 9 6 0 -1.361108 -1.191179 -0.319204 10 1 0 -0.896116 -1.300475 -1.278350 11 1 0 -1.764148 -2.087441 0.114536 12 6 0 -1.435224 -0.025885 0.289618 13 1 0 -1.899657 0.044377 1.257609 14 6 0 -0.755082 1.215067 -0.223810 15 1 0 -1.234023 2.108413 0.160466 16 1 0 -0.794296 1.252833 -1.306086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071505 0.000000 3 H 1.074177 1.820145 0.000000 4 C 1.316840 2.091349 2.094960 0.000000 5 H 2.074361 3.040857 2.422730 1.075938 0.000000 6 C 2.483223 2.731283 3.469764 1.505379 2.207979 7 H 3.336697 3.715495 4.229460 2.147647 2.430438 8 H 2.696001 2.555492 3.757156 2.142937 3.042157 9 C 2.796361 2.767775 3.258049 3.029707 3.611221 10 H 2.767778 3.122490 3.008799 2.835182 3.102683 11 H 3.258045 3.008792 3.536247 3.827643 4.455655 12 C 3.029708 2.835181 3.827646 2.928314 3.676995 13 H 3.611218 3.102678 4.455656 3.676992 4.556430 14 C 3.250043 3.363160 4.155088 2.518109 3.079893 15 H 4.200777 4.172234 5.164232 3.446911 4.011125 16 H 3.641450 4.007011 4.372940 2.763731 2.952782 6 7 8 9 10 6 C 0.000000 7 H 1.084029 0.000000 8 H 1.083645 1.753896 0.000000 9 C 3.250041 4.200774 3.641449 0.000000 10 H 3.363158 4.172232 4.007011 1.071505 0.000000 11 H 4.155085 5.164229 4.372937 1.074177 1.820145 12 C 2.518108 3.446909 2.763729 1.316840 2.091349 13 H 3.079890 4.011123 2.952777 2.074362 3.040857 14 C 1.574815 2.181072 2.177527 2.483222 2.731281 15 H 2.181072 2.488304 2.481316 3.336696 3.715493 16 H 2.177528 2.481317 3.057135 2.695999 2.555488 11 12 13 14 15 11 H 0.000000 12 C 2.094960 0.000000 13 H 2.422731 1.075938 0.000000 14 C 3.469763 1.505378 2.207980 0.000000 15 H 4.229460 2.147647 2.430439 1.084029 0.000000 16 H 3.757155 2.142937 3.042158 1.083645 1.753896 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6203664 3.5402048 2.2866792 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 228.3052845273 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.678391822 A.U. after 10 cycles Convg = 0.7204D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-01 1.79D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.77D-03 2.30D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.40D-05 1.24D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-07 9.66D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-09 6.91D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.20D-12 2.99D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-14 1.89D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.16 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011858860 0.000727604 0.001009042 2 1 0.000913010 -0.000189392 0.000006757 3 1 0.001600483 0.000426659 0.000242430 4 6 0.003075317 0.000532573 0.000098937 5 1 0.000315189 0.000292719 0.000064549 6 6 -0.000866973 -0.001469651 0.000832308 7 1 -0.000076416 -0.000042888 0.000267630 8 1 -0.000162677 -0.000275436 0.000072013 9 6 -0.011859109 0.000724522 -0.001009018 10 1 -0.000912951 -0.000189646 -0.000006742 11 1 -0.001600619 0.000426269 -0.000242433 12 6 -0.003075481 0.000531755 -0.000099032 13 1 -0.000315291 0.000292644 -0.000064572 14 6 0.000867464 -0.001469467 -0.000832240 15 1 0.000076433 -0.000042876 -0.000267621 16 1 0.000162762 -0.000275389 -0.000072008 ------------------------------------------------------------------- Cartesian Forces: Max 0.011859109 RMS 0.002578632 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 4.71271 # 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 1.389518 -1.189024 0.321564 2 1 0 0.922337 -1.305329 1.279081 3 1 0 1.810605 -2.078028 -0.109803 4 6 0 1.442748 -0.023900 -0.289390 5 1 0 1.908495 0.053211 -1.256284 6 6 0 0.752738 1.211564 0.226068 7 1 0 1.231373 2.107774 -0.152251 8 1 0 0.789073 1.244698 1.308664 9 6 0 -1.389222 -1.189369 -0.321565 10 1 0 -0.922015 -1.305555 -1.279084 11 1 0 -1.810085 -2.078479 0.109801 12 6 0 -1.442742 -0.024259 0.289391 13 1 0 -1.908505 0.052735 1.256286 14 6 0 -0.753040 1.211377 -0.226068 15 1 0 -1.231898 2.107468 0.152252 16 1 0 -0.789384 1.244502 -1.308663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071738 0.000000 3 H 1.074113 1.820736 0.000000 4 C 1.316667 2.091169 2.094519 0.000000 5 H 2.074148 3.040759 2.422020 1.075988 0.000000 6 C 2.485444 2.733560 3.471787 1.506049 2.207923 7 H 3.334425 3.713958 4.225902 2.146514 2.428706 8 H 2.694049 2.553678 3.754475 2.142524 3.041661 9 C 2.852194 2.814040 3.327679 3.062581 3.645907 10 H 2.814043 3.153703 3.071016 2.866049 3.139833 11 H 3.327676 3.071011 3.627343 3.868019 4.498681 12 C 3.062582 2.866047 3.868021 2.942964 3.691328 13 H 3.645905 3.139829 4.498681 3.691326 4.569737 14 C 3.263798 3.377302 4.172047 2.520199 3.080010 15 H 4.215133 4.190186 5.181107 3.448407 4.008243 16 H 3.650658 4.015974 4.385933 2.762277 2.949656 6 7 8 9 10 6 C 0.000000 7 H 1.084163 0.000000 8 H 1.083712 1.753511 0.000000 9 C 3.263797 4.215131 3.650657 0.000000 10 H 3.377301 4.190184 4.015974 1.071738 0.000000 11 H 4.172045 5.181105 4.385931 1.074113 1.820736 12 C 2.520198 3.448406 2.762276 1.316667 2.091169 13 H 3.080008 4.008242 2.949652 2.074148 3.040759 14 C 1.572194 2.178732 2.175919 2.485443 2.733558 15 H 2.178732 2.482021 2.483140 3.334424 3.713957 16 H 2.175919 2.483140 3.056456 2.694048 2.553675 11 12 13 14 15 11 H 0.000000 12 C 2.094519 0.000000 13 H 2.422021 1.075988 0.000000 14 C 3.471786 1.506048 2.207923 0.000000 15 H 4.225902 2.146514 2.428707 1.084163 0.000000 16 H 3.754473 2.142523 3.041662 1.083712 1.753512 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6362813 3.4713922 2.2624157 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 227.7611292640 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.680111006 A.U. after 10 cycles Convg = 0.6666D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.49D-01 1.77D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.66D-03 2.27D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.25D-05 1.29D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-07 8.98D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-09 6.55D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.02D-12 2.88D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-14 1.89D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.19 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010392095 0.000733151 0.000715473 2 1 0.000848992 -0.000160905 0.000013401 3 1 0.001355457 0.000384885 0.000170204 4 6 0.002884702 0.000530699 0.000158033 5 1 0.000256566 0.000267980 0.000048470 6 6 -0.000712918 -0.001438168 0.000944452 7 1 -0.000071696 -0.000040908 0.000280964 8 1 -0.000166301 -0.000274807 0.000077871 9 6 -0.010392332 0.000730464 -0.000715455 10 1 -0.000848942 -0.000161138 -0.000013389 11 1 -0.001355575 0.000384556 -0.000170207 12 6 -0.002884856 0.000529939 -0.000158106 13 1 -0.000256655 0.000267920 -0.000048488 14 6 0.000713372 -0.001438015 -0.000944400 15 1 0.000071710 -0.000040895 -0.000280957 16 1 0.000166381 -0.000274761 -0.000077868 ------------------------------------------------------------------- Cartesian Forces: Max 0.010392332 RMS 0.002275216 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 5.02703 # 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 1.417485 -1.187003 0.323486 2 1 0 0.949640 -1.310263 1.280069 3 1 0 1.854899 -2.068737 -0.106397 4 6 0 1.450617 -0.022078 -0.288999 5 1 0 1.916528 0.061918 -1.255299 6 6 0 0.750772 1.207495 0.228919 7 1 0 1.229177 2.106847 -0.142550 8 1 0 0.783335 1.235301 1.311848 9 6 0 -1.417189 -1.187355 -0.323487 10 1 0 -0.949316 -1.310496 -1.280071 11 1 0 -1.854382 -2.069199 0.106396 12 6 0 -1.450611 -0.022439 0.289000 13 1 0 -1.916540 0.061439 1.255301 14 6 0 -0.751074 1.207309 -0.228918 15 1 0 -1.229702 2.106541 0.142550 16 1 0 -0.783643 1.235106 -1.311847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071971 0.000000 3 H 1.074052 1.821281 0.000000 4 C 1.316543 2.091021 2.094183 0.000000 5 H 2.073984 3.040697 2.421459 1.076041 0.000000 6 C 2.487382 2.735611 3.473505 1.506609 2.207767 7 H 3.331980 3.711956 4.222361 2.145414 2.427426 8 H 2.691943 2.551188 3.751844 2.142189 3.041578 9 C 2.907568 2.861534 3.395663 3.095702 3.680030 10 H 2.861536 3.187530 3.133060 2.898607 3.177608 11 H 3.395661 3.133055 3.715380 3.907692 4.540444 12 C 3.095702 2.898605 3.907694 2.958243 3.705347 13 H 3.680028 3.177605 4.540444 3.705345 4.582087 14 C 3.277274 3.392291 4.187909 2.522388 3.079200 15 H 4.229393 4.209278 5.197084 3.449834 4.004151 16 H 3.658673 4.025071 4.396634 2.760189 2.944570 6 7 8 9 10 6 C 0.000000 7 H 1.084293 0.000000 8 H 1.083775 1.753180 0.000000 9 C 3.277273 4.229391 3.658672 0.000000 10 H 3.392290 4.209277 4.025071 1.071971 0.000000 11 H 4.187908 5.197083 4.396633 1.074052 1.821281 12 C 2.522387 3.449834 2.760188 1.316543 2.091021 13 H 3.079198 4.004149 2.944567 2.073984 3.040697 14 C 1.570082 2.176699 2.174661 2.487381 2.735610 15 H 2.176699 2.475352 2.485685 3.331980 3.711955 16 H 2.174661 2.485686 3.056009 2.691942 2.551185 11 12 13 14 15 11 H 0.000000 12 C 2.094183 0.000000 13 H 2.421459 1.076041 0.000000 14 C 3.473504 1.506609 2.207767 0.000000 15 H 4.222362 2.145414 2.427427 1.084293 0.000000 16 H 3.751843 2.142189 3.041578 1.083775 1.753180 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6539091 3.4038788 2.2385148 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 227.2292779479 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.681624539 A.U. after 10 cycles Convg = 0.6463D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.41D-01 1.76D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.57D-03 2.24D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-05 1.33D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.76D-07 8.89D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-09 6.16D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-12 2.74D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-14 1.87D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.24 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009095136 0.000726119 0.000484831 2 1 0.000785540 -0.000136230 0.000017017 3 1 0.001147697 0.000345573 0.000111097 4 6 0.002617392 0.000515428 0.000200463 5 1 0.000198878 0.000243676 0.000035021 6 6 -0.000616960 -0.001379740 0.001032677 7 1 -0.000067203 -0.000040747 0.000291747 8 1 -0.000170348 -0.000272398 0.000080132 9 6 -0.009095359 0.000723780 -0.000484817 10 1 -0.000785499 -0.000136442 -0.000017008 11 1 -0.001147800 0.000345295 -0.000111100 12 6 -0.002617536 0.000514745 -0.000200517 13 1 -0.000198956 0.000243629 -0.000035034 14 6 0.000617375 -0.001379605 -0.001032639 15 1 0.000067216 -0.000040733 -0.000291741 16 1 0.000170425 -0.000272351 -0.000080130 ------------------------------------------------------------------- Cartesian Forces: Max 0.009095359 RMS 0.002003929 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 5.34135 # 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 1.445290 -1.184788 0.324996 2 1 0 0.978301 -1.315064 1.281322 3 1 0 1.897619 -2.059166 -0.104333 4 6 0 1.458615 -0.020075 -0.288450 5 1 0 1.923461 0.070929 -1.254690 6 6 0 0.748793 1.203086 0.232400 7 1 0 1.226940 2.105920 -0.131238 8 1 0 0.776654 1.224782 1.315660 9 6 0 -1.444995 -1.185147 -0.324997 10 1 0 -0.977975 -1.315305 -1.281324 11 1 0 -1.897105 -2.059638 0.104331 12 6 0 -1.458610 -0.020438 0.288450 13 1 0 -1.923476 0.070449 1.254691 14 6 0 -0.749093 1.202900 -0.232400 15 1 0 -1.227465 2.105614 0.131239 16 1 0 -0.776960 1.224589 -1.315660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072199 0.000000 3 H 1.073993 1.821777 0.000000 4 C 1.316453 2.090904 2.093923 0.000000 5 H 2.073856 3.040667 2.421010 1.076096 0.000000 6 C 2.489101 2.737515 3.474979 1.507068 2.207501 7 H 3.329351 3.709484 4.218823 2.144351 2.426618 8 H 2.689706 2.548069 3.749301 2.141940 3.041914 9 C 2.962471 2.910240 3.462033 3.128847 3.713293 10 H 2.910242 3.223998 3.194945 2.932642 3.215693 11 H 3.462031 3.194942 3.800457 3.946512 4.580718 12 C 3.128846 2.932641 3.946513 2.973721 3.718606 13 H 3.713292 3.215690 4.580717 3.718605 4.593029 14 C 3.290450 3.408135 4.202684 2.524437 3.077170 15 H 4.243572 4.229554 5.212200 3.451046 3.998634 16 H 3.665412 4.034240 4.404967 2.757199 2.937162 6 7 8 9 10 6 C 0.000000 7 H 1.084419 0.000000 8 H 1.083836 1.752905 0.000000 9 C 3.290449 4.243571 3.665411 0.000000 10 H 3.408134 4.229554 4.034240 1.072199 0.000000 11 H 4.202683 5.212199 4.404966 1.073993 1.821777 12 C 2.524436 3.451045 2.757198 1.316453 2.090904 13 H 3.077169 3.998633 2.937160 2.073856 3.040667 14 C 1.568343 2.174945 2.173677 2.489101 2.737514 15 H 2.174944 2.468400 2.489018 3.329351 3.709483 16 H 2.173677 2.489019 3.055742 2.689705 2.548068 11 12 13 14 15 11 H 0.000000 12 C 2.093923 0.000000 13 H 2.421011 1.076096 0.000000 14 C 3.474978 1.507068 2.207501 0.000000 15 H 4.218823 2.144351 2.426618 1.084419 0.000000 16 H 3.749300 2.141940 3.041915 1.083836 1.752905 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6730936 3.3381298 2.2151569 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 226.7144905332 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.682956332 A.U. after 10 cycles Convg = 0.6122D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-01 1.75D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.48D-03 2.22D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-05 1.35D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-07 8.79D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-09 5.75D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.74D-12 2.60D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-14 1.84D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.29 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007950978 0.000710847 0.000306833 2 1 0.000724674 -0.000114491 0.000018343 3 1 0.000971685 0.000309476 0.000063638 4 6 0.002313620 0.000487890 0.000231550 5 1 0.000144358 0.000219471 0.000024372 6 6 -0.000553856 -0.001301929 0.001095308 7 1 -0.000063026 -0.000042279 0.000298708 8 1 -0.000172931 -0.000267531 0.000078494 9 6 -0.007951184 0.000708815 -0.000306823 10 1 -0.000724639 -0.000114684 -0.000018336 11 1 -0.000971773 0.000309241 -0.000063641 12 6 -0.002313754 0.000487291 -0.000231589 13 1 -0.000144425 0.000219438 -0.000024381 14 6 0.000554232 -0.001301805 -0.001095280 15 1 0.000063039 -0.000042265 -0.000298704 16 1 0.000173004 -0.000267485 -0.000078492 ------------------------------------------------------------------- Cartesian Forces: Max 0.007951184 RMS 0.001762084 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 5.65567 # 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 1.472917 -1.182384 0.326127 2 1 0 1.008287 -1.319723 1.282861 3 1 0 1.938828 -2.049338 -0.103594 4 6 0 1.466558 -0.017913 -0.287742 5 1 0 1.929053 0.080176 -1.254483 6 6 0 0.746737 1.198374 0.236528 7 1 0 1.224690 2.104969 -0.118261 8 1 0 0.768973 1.213129 1.320093 9 6 0 -1.472623 -1.182750 -0.326128 10 1 0 -1.007959 -1.319972 -1.282863 11 1 0 -1.938317 -2.049821 0.103592 12 6 0 -1.466553 -0.018278 0.287742 13 1 0 -1.929071 0.079695 1.254484 14 6 0 -0.747036 1.198188 -0.236528 15 1 0 -1.225214 2.104664 0.118262 16 1 0 -0.769275 1.212938 -1.320093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072420 0.000000 3 H 1.073938 1.822225 0.000000 4 C 1.316385 2.090817 2.093714 0.000000 5 H 2.073751 3.040665 2.420635 1.076155 0.000000 6 C 2.490658 2.739349 3.476262 1.507433 2.207114 7 H 3.326528 3.706547 4.215267 2.143327 2.426296 8 H 2.687376 2.544405 3.746884 2.141780 3.042665 9 C 3.016893 2.960155 3.526825 3.161820 3.745427 10 H 2.960156 3.263156 3.256717 2.967973 3.253807 11 H 3.526824 3.256715 3.882677 3.984341 4.619287 12 C 3.161820 2.967971 3.984341 2.989034 3.730723 13 H 3.745426 3.253805 4.619286 3.730722 4.602177 14 C 3.303316 3.424847 4.216392 2.526168 3.073700 15 H 4.257676 4.251029 5.226483 3.451929 3.991539 16 H 3.670836 4.043447 4.410912 2.753124 2.927188 6 7 8 9 10 6 C 0.000000 7 H 1.084541 0.000000 8 H 1.083894 1.752689 0.000000 9 C 3.303316 4.257676 3.670835 0.000000 10 H 3.424847 4.251028 4.043448 1.072420 0.000000 11 H 4.216392 5.226482 4.410911 1.073938 1.822225 12 C 2.526167 3.451928 2.753124 1.316385 2.090817 13 H 3.073699 3.991538 2.927186 2.073752 3.040665 14 C 1.566889 2.173463 2.172918 2.490657 2.739348 15 H 2.173463 2.461296 2.493194 3.326528 3.706546 16 H 2.172919 2.493194 3.055616 2.687376 2.544404 11 12 13 14 15 11 H 0.000000 12 C 2.093714 0.000000 13 H 2.420635 1.076155 0.000000 14 C 3.476262 1.507433 2.207114 0.000000 15 H 4.215267 2.143327 2.426296 1.084541 0.000000 16 H 3.746883 2.141780 3.042665 1.083894 1.752689 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6936951 3.2744636 2.1924749 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 226.2201231970 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.684127829 A.U. after 10 cycles Convg = 0.5585D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-01 1.73D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-03 2.19D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.85D-05 1.38D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.66D-07 8.69D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.75D-10 5.32D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-12 2.54D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-14 1.79D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.35 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006943265 0.000690954 0.000173414 2 1 0.000666915 -0.000094855 0.000017571 3 1 0.000822701 0.000276914 0.000026820 4 6 0.002003264 0.000449742 0.000253827 5 1 0.000095157 0.000195307 0.000016845 6 6 -0.000508864 -0.001211795 0.001129077 7 1 -0.000059614 -0.000045334 0.000300637 8 1 -0.000172786 -0.000259685 0.000072784 9 6 -0.006943457 0.000689190 -0.000173407 10 1 -0.000666887 -0.000095030 -0.000017566 11 1 -0.000822778 0.000276715 -0.000026822 12 6 -0.002003385 0.000449228 -0.000253854 13 1 -0.000095214 0.000195286 -0.000016851 14 6 0.000509201 -0.001211678 -0.001129057 15 1 0.000059627 -0.000045320 -0.000300635 16 1 0.000172855 -0.000259640 -0.000072783 ------------------------------------------------------------------- Cartesian Forces: Max 0.006943457 RMS 0.001547214 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 5.96999 # 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 1.500351 -1.179792 0.326923 2 1 0 1.039551 -1.324209 1.284704 3 1 0 1.978603 -2.039274 -0.104118 4 6 0 1.474302 -0.015622 -0.286878 5 1 0 1.933144 0.089569 -1.254681 6 6 0 0.744566 1.193393 0.241285 7 1 0 1.222438 2.103962 -0.103658 8 1 0 0.760298 1.200378 1.325097 9 6 0 -1.500057 -1.180165 -0.326924 10 1 0 -1.039222 -1.324466 -1.284706 11 1 0 -1.978095 -2.039767 0.104117 12 6 0 -1.474298 -0.015989 0.286878 13 1 0 -1.933165 0.089087 1.254682 14 6 0 -0.744863 1.193208 -0.241284 15 1 0 -1.222962 2.103657 0.103659 16 1 0 -0.760597 1.200189 -1.325096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072631 0.000000 3 H 1.073887 1.822626 0.000000 4 C 1.316329 2.090761 2.093536 0.000000 5 H 2.073659 3.040684 2.420297 1.076218 0.000000 6 C 2.492098 2.741179 3.477397 1.507709 2.206594 7 H 3.323503 3.703154 4.211673 2.142344 2.426465 8 H 2.685002 2.540306 3.744632 2.141709 3.043800 9 C 3.070825 3.011263 3.590096 3.194460 3.776219 10 H 3.011264 3.305022 3.318434 3.004420 3.291711 11 H 3.590095 3.318432 3.962173 4.021080 4.655985 12 C 3.194460 3.004419 4.021080 3.003904 3.741418 13 H 3.776218 3.291709 4.655984 3.741417 4.609257 14 C 3.315867 3.442407 4.229069 2.527458 3.068667 15 H 4.271688 4.273652 5.239949 3.452404 3.982793 16 H 3.674964 4.052675 4.414536 2.747884 2.914562 6 7 8 9 10 6 C 0.000000 7 H 1.084658 0.000000 8 H 1.083948 1.752534 0.000000 9 C 3.315867 4.271688 3.674964 0.000000 10 H 3.442407 4.273652 4.052676 1.072631 0.000000 11 H 4.229069 5.239949 4.414536 1.073887 1.822626 12 C 2.527457 3.452404 2.747883 1.316329 2.090761 13 H 3.068666 3.982793 2.914561 2.073659 3.040684 14 C 1.565654 2.172254 2.172351 2.492098 2.741178 15 H 2.172254 2.454172 2.498228 3.323503 3.703154 16 H 2.172352 2.498228 3.055592 2.685002 2.540305 11 12 13 14 15 11 H 0.000000 12 C 2.093536 0.000000 13 H 2.420297 1.076218 0.000000 14 C 3.477397 1.507709 2.206594 0.000000 15 H 4.211673 2.142344 2.426466 1.084658 0.000000 16 H 3.744632 2.141709 3.043800 1.083948 1.752534 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7156074 3.2130634 2.1705539 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 225.7483105628 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.685158012 A.U. after 10 cycles Convg = 0.4771D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.18D-01 1.72D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.33D-03 2.16D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.73D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-07 8.57D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.49D-10 4.90D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-12 2.48D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.86D-15 1.72D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.42 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006056511 0.000668932 0.000078109 2 1 0.000611996 -0.000076697 0.000014797 3 1 0.000696725 0.000247974 -0.000000125 4 6 0.001707445 0.000402708 0.000268174 5 1 0.000053002 0.000171262 0.000012612 6 6 -0.000472409 -0.001115013 0.001131184 7 1 -0.000057238 -0.000049577 0.000296582 8 1 -0.000169071 -0.000248522 0.000063227 9 6 -0.006056690 0.000667403 -0.000078104 10 1 -0.000611974 -0.000076855 -0.000014794 11 1 -0.000696791 0.000247805 0.000000123 12 6 -0.001707552 0.000402273 -0.000268192 13 1 -0.000053051 0.000171250 -0.000012616 14 6 0.000472709 -0.001114901 -0.001131171 15 1 0.000057252 -0.000049564 -0.000296581 16 1 0.000169136 -0.000248479 -0.000063226 ------------------------------------------------------------------- Cartesian Forces: Max 0.006056690 RMS 0.001356748 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 6.28431 # 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 1.527584 -1.177003 0.327443 2 1 0 1.072017 -1.328466 1.286862 3 1 0 2.017047 -2.028984 -0.105783 4 6 0 1.481751 -0.013240 -0.285862 5 1 0 1.935676 0.098998 -1.255264 6 6 0 0.742261 1.188176 0.246610 7 1 0 1.220175 2.102857 -0.087574 8 1 0 0.750709 1.186625 1.330576 9 6 0 -1.527291 -1.177383 -0.327444 10 1 0 -1.071688 -1.328731 -1.286864 11 1 0 -2.016542 -2.029486 0.105782 12 6 0 -1.481747 -0.013609 0.285862 13 1 0 -1.935700 0.098515 1.255265 14 6 0 -0.742557 1.187992 -0.246609 15 1 0 -1.220699 2.102553 0.087576 16 1 0 -0.751005 1.186438 -1.330575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072831 0.000000 3 H 1.073840 1.822984 0.000000 4 C 1.316279 2.090732 2.093370 0.000000 5 H 2.073567 3.040718 2.419966 1.076284 0.000000 6 C 2.493459 2.743055 3.478417 1.507903 2.205941 7 H 3.320274 3.699324 4.208022 2.141403 2.427116 8 H 2.682638 2.535908 3.742577 2.141721 3.045266 9 C 3.124282 3.063530 3.651943 3.226653 3.805540 10 H 3.063531 3.349558 3.380176 3.041804 3.329211 11 H 3.651943 3.380175 4.039134 4.056684 4.690727 12 C 3.226653 3.041803 4.056684 3.018143 3.750538 13 H 3.805539 3.329209 4.690726 3.750537 4.614142 14 C 3.328104 3.460747 4.240776 2.528249 3.062062 15 H 4.285567 4.297293 5.252617 3.452429 3.972424 16 H 3.677886 4.061912 4.416013 2.741505 2.899388 6 7 8 9 10 6 C 0.000000 7 H 1.084768 0.000000 8 H 1.084000 1.752436 0.000000 9 C 3.328104 4.285567 3.677886 0.000000 10 H 3.460748 4.297293 4.061913 1.072831 0.000000 11 H 4.240776 5.252617 4.416013 1.073840 1.822984 12 C 2.528249 3.452429 2.741505 1.316278 2.090732 13 H 3.062061 3.972424 2.899387 2.073568 3.040718 14 C 1.564593 2.171310 2.171949 2.493459 2.743055 15 H 2.171310 2.447150 2.504082 3.320274 3.699324 16 H 2.171949 2.504082 3.055630 2.682637 2.535907 11 12 13 14 15 11 H 0.000000 12 C 2.093370 0.000000 13 H 2.419967 1.076284 0.000000 14 C 3.478417 1.507903 2.205941 0.000000 15 H 4.208022 2.141403 2.427116 1.084768 0.000000 16 H 3.742577 2.141721 3.045267 1.084000 1.752436 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7387683 3.1539750 2.1494252 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 225.2998732008 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.686063313 A.U. after 9 cycles Convg = 0.8026D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-01 1.70D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.27D-03 2.13D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-07 8.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.25D-10 4.49D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.42D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.50D-15 1.62D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.48 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005276035 0.000646175 0.000015454 2 1 0.000559322 -0.000059630 0.000010309 3 1 0.000590256 0.000222522 -0.000017989 4 6 0.001439715 0.000348479 0.000274767 5 1 0.000018998 0.000147476 0.000011483 6 6 -0.000438054 -0.001015743 0.001100420 7 1 -0.000055844 -0.000054460 0.000285970 8 1 -0.000161343 -0.000233909 0.000050556 9 6 -0.005276202 0.000644849 -0.000015450 10 1 -0.000559305 -0.000059773 -0.000010307 11 1 -0.000590314 0.000222378 0.000017988 12 6 -0.001439807 0.000348116 -0.000274778 13 1 -0.000019039 0.000147472 -0.000011485 14 6 0.000438320 -0.001015637 -0.001100412 15 1 0.000055859 -0.000054447 -0.000285969 16 1 0.000161403 -0.000233868 -0.000050556 ------------------------------------------------------------------- Cartesian Forces: Max 0.005276202 RMS 0.001187904 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 6.59864 # 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 1.554626 -1.174004 0.327763 2 1 0 1.105582 -1.332413 1.289341 3 1 0 2.054308 -2.018472 -0.108396 4 6 0 1.488861 -0.010813 -0.284706 5 1 0 1.936702 0.108334 -1.256188 6 6 0 0.739825 1.182752 0.252401 7 1 0 1.217877 2.101608 -0.070268 8 1 0 0.740366 1.172020 1.336395 9 6 0 -1.554334 -1.174391 -0.327764 10 1 0 -1.105251 -1.332687 -1.289342 11 1 0 -2.053806 -2.018983 0.108395 12 6 0 -1.488858 -0.011184 0.284706 13 1 0 -1.936728 0.107851 1.256189 14 6 0 -0.740119 1.182568 -0.252400 15 1 0 -1.218400 2.101305 0.070269 16 1 0 -0.740657 1.171837 -1.336394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073017 0.000000 3 H 1.073798 1.823301 0.000000 4 C 1.316228 2.090730 2.093205 0.000000 5 H 2.073470 3.040762 2.419620 1.076353 0.000000 6 C 2.494770 2.745009 3.479349 1.508024 2.205160 7 H 3.316846 3.695084 4.204299 2.140500 2.428221 8 H 2.680334 2.531360 3.740736 2.141800 3.046988 9 C 3.177318 3.116914 3.712532 3.258344 3.833365 10 H 3.116914 3.396673 3.442056 3.079945 3.366173 11 H 3.712532 3.442055 4.113831 4.091181 4.723528 12 C 3.258343 3.079944 4.091181 3.031673 3.758072 13 H 3.833364 3.366171 4.723528 3.758071 4.616871 14 C 3.340041 3.479757 4.251613 2.528548 3.054004 15 H 4.299259 4.321741 5.264513 3.452001 3.960567 16 H 3.679771 4.071161 4.415640 2.734129 2.881965 6 7 8 9 10 6 C 0.000000 7 H 1.084872 0.000000 8 H 1.084047 1.752384 0.000000 9 C 3.340042 4.299259 3.679771 0.000000 10 H 3.479757 4.321741 4.071161 1.073017 0.000000 11 H 4.251613 5.264513 4.415640 1.073798 1.823301 12 C 2.528548 3.452001 2.734129 1.316228 2.090730 13 H 3.054003 3.960567 2.881965 2.073470 3.040762 14 C 1.563669 2.170612 2.171685 2.494770 2.745009 15 H 2.170612 2.440327 2.510659 3.316845 3.695084 16 H 2.171685 2.510659 3.055688 2.680333 2.531359 11 12 13 14 15 11 H 0.000000 12 C 2.093205 0.000000 13 H 2.419620 1.076353 0.000000 14 C 3.479349 1.508024 2.205160 0.000000 15 H 4.204299 2.140500 2.428221 1.084872 0.000000 16 H 3.740735 2.141800 3.046988 1.084047 1.752384 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7631643 3.0971071 2.1290613 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 224.8741946192 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.686857591 A.U. after 9 cycles Convg = 0.6163D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.06D-01 1.68D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.21D-03 2.09D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-07 8.27D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.05D-10 4.38D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-12 2.36D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.30D-15 1.61D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.55 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004587916 0.000623302 -0.000019482 2 1 0.000508361 -0.000043442 0.000004704 3 1 0.000500120 0.000200173 -0.000027807 4 6 0.001207014 0.000288665 0.000273684 5 1 -0.000006554 0.000124100 0.000012831 6 6 -0.000401591 -0.000916846 0.001037906 7 1 -0.000055071 -0.000059223 0.000268712 8 1 -0.000149592 -0.000215954 0.000035982 9 6 -0.004588074 0.000622153 0.000019485 10 1 -0.000508349 -0.000043571 -0.000004703 11 1 -0.000500171 0.000200050 0.000027806 12 6 -0.001207090 0.000288363 -0.000273691 13 1 0.000006520 0.000124102 -0.000012832 14 6 0.000401827 -0.000916746 -0.001037902 15 1 0.000055087 -0.000059210 -0.000268712 16 1 0.000149647 -0.000215916 -0.000035982 ------------------------------------------------------------------- Cartesian Forces: Max 0.004588074 RMS 0.001037788 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 6.91298 # 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 1.581512 -1.170774 0.327978 2 1 0 1.140131 -1.335946 1.292153 3 1 0 2.090573 -2.007734 -0.111701 4 6 0 1.495636 -0.008396 -0.283433 5 1 0 1.936364 0.117432 -1.257400 6 6 0 0.737281 1.177142 0.258517 7 1 0 1.215510 2.100166 -0.052096 8 1 0 0.729494 1.156767 1.342385 9 6 0 -1.581221 -1.171167 -0.327979 10 1 0 -1.139799 -1.336229 -1.292154 11 1 0 -2.090074 -2.008254 0.111700 12 6 0 -1.495634 -0.008769 0.283433 13 1 0 -1.936393 0.116949 1.257400 14 6 0 -0.737574 1.176959 -0.258516 15 1 0 -1.216032 2.099863 0.052098 16 1 0 -0.729782 1.156586 -1.342385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073188 0.000000 3 H 1.073761 1.823580 0.000000 4 C 1.316176 2.090752 2.093034 0.000000 5 H 2.073359 3.040808 2.419242 1.076423 0.000000 6 C 2.496049 2.747054 3.480215 1.508082 2.204266 7 H 3.313225 3.690468 4.200491 2.139631 2.429737 8 H 2.678134 2.526809 3.739113 2.141930 3.048875 9 C 3.230040 3.171393 3.772094 3.289540 3.859756 10 H 3.171394 3.446262 3.504239 3.118682 3.402517 11 H 3.772094 3.504239 4.186612 4.124667 4.754490 12 C 3.289539 3.118681 4.124667 3.044509 3.764134 13 H 3.859755 3.402515 4.754490 3.764133 4.617626 14 C 3.351714 3.499292 4.261718 2.528422 3.044719 15 H 4.312706 4.346726 5.275682 3.451157 3.947457 16 H 3.680869 4.080451 4.413831 2.725995 2.862761 6 7 8 9 10 6 C 0.000000 7 H 1.084968 0.000000 8 H 1.084088 1.752368 0.000000 9 C 3.351714 4.312706 3.680869 0.000000 10 H 3.499292 4.346726 4.080451 1.073188 0.000000 11 H 4.261718 5.275682 4.413831 1.073761 1.823580 12 C 2.528422 3.451157 2.725995 1.316176 2.090752 13 H 3.044719 3.947457 2.862760 2.073359 3.040808 14 C 1.562857 2.170128 2.171539 2.496049 2.747054 15 H 2.170128 2.433773 2.517805 3.313225 3.690468 16 H 2.171539 2.517806 3.055728 2.678134 2.526809 11 12 13 14 15 11 H 0.000000 12 C 2.093034 0.000000 13 H 2.419242 1.076423 0.000000 14 C 3.480215 1.508082 2.204266 0.000000 15 H 4.200491 2.139631 2.429737 1.084968 0.000000 16 H 3.739113 2.141930 3.048875 1.084088 1.752368 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7888286 3.0422474 2.1093794 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 224.4692567003 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.687552304 A.U. after 9 cycles Convg = 0.5265D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.00D-01 1.66D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.16D-03 2.05D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.45D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-07 8.10D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-10 4.37D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-12 2.29D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.14D-15 1.63D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.62 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003979081 0.000600479 -0.000031408 2 1 0.000458707 -0.000028049 -0.000001235 3 1 0.000423565 0.000180361 -0.000030863 4 6 0.001010545 0.000224862 0.000265161 5 1 -0.000024070 0.000101277 0.000015744 6 6 -0.000360880 -0.000820131 0.000947239 7 1 -0.000054326 -0.000063051 0.000245313 8 1 -0.000134239 -0.000195088 0.000021017 9 6 -0.003979230 0.000599485 0.000031409 10 1 -0.000458699 -0.000028164 0.000001236 11 1 -0.000423611 0.000180257 0.000030863 12 6 -0.001010604 0.000224610 -0.000265165 13 1 0.000024043 0.000101284 -0.000015744 14 6 0.000361087 -0.000820040 -0.000947237 15 1 0.000054341 -0.000063038 -0.000245312 16 1 0.000134288 -0.000195055 -0.000021017 ------------------------------------------------------------------- Cartesian Forces: Max 0.003979230 RMS 0.000903595 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 = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 7.22732 # 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 1.608299 -1.167285 0.328204 2 1 0 1.175561 -1.338931 1.295334 3 1 0 2.126058 -1.996766 -0.115390 4 6 0 1.502115 -0.006051 -0.282073 5 1 0 1.934861 0.126122 -1.258853 6 6 0 0.734673 1.171369 0.264788 7 1 0 1.213039 2.098482 -0.033495 8 1 0 0.718377 1.141103 1.348366 9 6 0 -1.608009 -1.167684 -0.328205 10 1 0 -1.175229 -1.339223 -1.295335 11 1 0 -2.125561 -1.997296 0.115389 12 6 0 -1.502113 -0.006426 0.282073 13 1 0 -1.934891 0.125640 1.258853 14 6 0 -0.734964 1.171186 -0.264787 15 1 0 -1.213562 2.098180 0.033497 16 1 0 -0.718661 1.140925 -1.348365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073343 0.000000 3 H 1.073727 1.823824 0.000000 4 C 1.316121 2.090794 2.092853 0.000000 5 H 2.073233 3.040854 2.418826 1.076494 0.000000 6 C 2.497307 2.749185 3.481030 1.508092 2.203287 7 H 3.309424 3.685513 4.196590 2.138788 2.431611 8 H 2.676069 2.522380 3.737696 2.142087 3.050837 9 C 3.282607 3.226990 3.830916 3.320299 3.884838 10 H 3.226991 3.498254 3.566949 3.157881 3.438200 11 H 3.830916 3.566949 4.257878 4.157290 4.783771 12 C 3.320299 3.157881 4.157290 3.056738 3.768927 13 H 3.884837 3.438199 4.783771 3.768927 4.616690 14 C 3.363178 3.519201 4.271263 2.527985 3.034517 15 H 4.325853 4.371942 5.286191 3.449967 3.933414 16 H 3.681502 4.089855 4.411095 2.717422 2.842361 6 7 8 9 10 6 C 0.000000 7 H 1.085056 0.000000 8 H 1.084123 1.752371 0.000000 9 C 3.363178 4.325853 3.681503 0.000000 10 H 3.519201 4.371942 4.089855 1.073343 0.000000 11 H 4.271263 5.286191 4.411096 1.073727 1.823824 12 C 2.527985 3.449967 2.717422 1.316121 2.090794 13 H 3.034516 3.933413 2.842361 2.073233 3.040854 14 C 1.562140 2.169814 2.171490 2.497307 2.749185 15 H 2.169814 2.427526 2.525324 3.309424 3.685512 16 H 2.171490 2.525324 3.055722 2.676069 2.522380 11 12 13 14 15 11 H 0.000000 12 C 2.092853 0.000000 13 H 2.418826 1.076494 0.000000 14 C 3.481030 1.508092 2.203287 0.000000 15 H 4.196590 2.138788 2.431611 1.085056 0.000000 16 H 3.737696 2.142087 3.050837 1.084123 1.752371 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8158343 2.9890971 2.0902545 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 224.0819230487 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.688156898 A.U. after 9 cycles Convg = 0.5081D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-01 1.63D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.11D-03 2.01D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.36D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-07 7.90D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.72D-10 4.35D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-12 2.21D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.01D-15 1.64D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.69 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003437641 0.000577767 -0.000024996 2 1 0.000410347 -0.000013399 -0.000006697 3 1 0.000358095 0.000162417 -0.000028685 4 6 0.000847213 0.000158559 0.000249813 5 1 -0.000034725 0.000079126 0.000019202 6 6 -0.000315438 -0.000726701 0.000834445 7 1 -0.000052959 -0.000065178 0.000216866 8 1 -0.000116121 -0.000172028 0.000007206 9 6 -0.003437784 0.000576910 0.000024997 10 1 -0.000410342 -0.000013501 0.000006698 11 1 -0.000358136 0.000162328 0.000028685 12 6 -0.000847254 0.000158349 -0.000249815 13 1 0.000034704 0.000079135 -0.000019202 14 6 0.000315620 -0.000726622 -0.000834444 15 1 0.000052976 -0.000065165 -0.000216866 16 1 0.000116164 -0.000171999 -0.000007206 ------------------------------------------------------------------- Cartesian Forces: Max 0.003437784 RMS 0.000782893 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 = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 7.54168 # 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 1.635060 -1.163498 0.328581 2 1 0 1.211804 -1.341194 1.298964 3 1 0 2.160977 -1.985572 -0.119115 4 6 0 1.508351 -0.003851 -0.280671 5 1 0 1.932386 0.134203 -1.260530 6 6 0 0.732058 1.165451 0.271026 7 1 0 1.210446 2.096516 -0.014953 8 1 0 0.707337 1.125295 1.354151 9 6 0 -1.634771 -1.163905 -0.328581 10 1 0 -1.211471 -1.341494 -1.298965 11 1 0 -2.160482 -1.986110 0.119114 12 6 0 -1.508350 -0.004227 0.280671 13 1 0 -1.932418 0.133721 1.260531 14 6 0 -0.732348 1.165269 -0.271025 15 1 0 -1.210968 2.096214 0.014955 16 1 0 -0.707617 1.125120 -1.354150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073483 0.000000 3 H 1.073697 1.824034 0.000000 4 C 1.316064 2.090854 2.092663 0.000000 5 H 2.073091 3.040895 2.418373 1.076563 0.000000 6 C 2.498546 2.751378 3.481805 1.508068 2.202254 7 H 3.305450 3.680248 4.192589 2.137965 2.433789 8 H 2.674143 2.518154 3.736452 2.142251 3.052796 9 C 3.335215 3.283797 3.889307 3.350707 3.908736 10 H 3.283797 3.552674 3.630466 3.197443 3.473182 11 H 3.889307 3.630465 4.328021 4.189214 4.811519 12 C 3.350706 3.197442 4.189214 3.068484 3.772682 13 H 3.908736 3.473181 4.811518 3.772681 4.614375 14 C 3.374508 3.539342 4.280444 2.527383 3.023743 15 H 4.338659 4.397076 5.296127 3.448531 3.918803 16 H 3.682050 4.099499 4.408010 2.708773 2.821400 6 7 8 9 10 6 C 0.000000 7 H 1.085136 0.000000 8 H 1.084151 1.752380 0.000000 9 C 3.374508 4.338659 3.682051 0.000000 10 H 3.539343 4.397076 4.099500 1.073483 0.000000 11 H 4.280444 5.296127 4.408010 1.073697 1.824034 12 C 2.527383 3.448531 2.708773 1.316064 2.090854 13 H 3.023743 3.918803 2.821400 2.073091 3.040895 14 C 1.561506 2.169618 2.171517 2.498546 2.751378 15 H 2.169618 2.421599 2.532987 3.305450 3.680248 16 H 2.171517 2.532987 3.055649 2.674143 2.518154 11 12 13 14 15 11 H 0.000000 12 C 2.092663 0.000000 13 H 2.418373 1.076563 0.000000 14 C 3.481805 1.508068 2.202254 0.000000 15 H 4.192588 2.137965 2.433789 1.085136 0.000000 16 H 3.736452 2.142251 3.052796 1.084151 1.752380 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8442797 2.9373246 2.0715439 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 223.7084638600 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.688679363 A.U. after 9 cycles Convg = 0.5306D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-01 1.60D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.06D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.28D-05 1.38D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-07 7.68D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.59D-10 4.30D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.14D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.93D-15 1.66D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.76 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002953345 0.000555360 -0.000004937 2 1 0.000363650 0.000000575 -0.000011120 3 1 0.000301593 0.000145663 -0.000022935 4 6 0.000711044 0.000091088 0.000228698 5 1 -0.000040234 0.000057720 0.000022383 6 6 -0.000266281 -0.000637170 0.000707312 7 1 -0.000050404 -0.000065046 0.000184961 8 1 -0.000096381 -0.000147708 -0.000004130 9 6 -0.002953482 0.000554624 0.000004938 10 1 -0.000363649 0.000000484 0.000011120 11 1 -0.000301629 0.000145588 0.000022935 12 6 -0.000711069 0.000090913 -0.000228699 13 1 0.000040219 0.000057730 -0.000022383 14 6 0.000266440 -0.000637103 -0.000707311 15 1 0.000050420 -0.000065033 -0.000184960 16 1 0.000096417 -0.000147684 0.000004130 ------------------------------------------------------------------- Cartesian Forces: Max 0.002953482 RMS 0.000673816 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 = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 7.85603 # 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 1.661875 -1.159369 0.329271 2 1 0 1.248849 -1.342505 1.303184 3 1 0 2.195507 -1.974169 -0.122506 4 6 0 1.514387 -0.001883 -0.279286 5 1 0 1.929065 0.141420 -1.262465 6 6 0 0.729507 1.159411 0.277034 7 1 0 1.207733 2.094233 0.003009 8 1 0 0.696719 1.109625 1.359568 9 6 0 -1.661586 -1.159782 -0.329272 10 1 0 -1.248515 -1.342814 -1.303185 11 1 0 -2.195015 -1.974715 0.122504 12 6 0 -1.514386 -0.002260 0.279286 13 1 0 -1.929100 0.140939 1.262465 14 6 0 -0.729795 1.159230 -0.277033 15 1 0 -1.208254 2.093932 -0.003008 16 1 0 -0.696995 1.109453 -1.359567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073608 0.000000 3 H 1.073669 1.824212 0.000000 4 C 1.316005 2.090930 2.092467 0.000000 5 H 2.072937 3.040934 2.417895 1.076631 0.000000 6 C 2.499756 2.753594 3.482544 1.508023 2.201205 7 H 3.301306 3.674685 4.188478 2.137154 2.436231 8 H 2.672334 2.514153 3.735330 2.142399 3.054693 9 C 3.388078 3.341995 3.947549 3.380833 3.931508 10 H 3.341995 3.609707 3.695118 3.237297 3.507367 11 H 3.947549 3.695118 4.397353 4.220565 4.837790 12 C 3.380833 3.237297 4.220565 3.079849 3.775579 13 H 3.931507 3.507367 4.837789 3.775579 4.610933 14 C 3.385792 3.559605 4.289459 2.526765 3.012731 15 H 4.351094 4.421831 5.305593 3.446962 3.904012 16 H 3.682933 4.109579 4.405180 2.700423 2.800484 6 7 8 9 10 6 C 0.000000 7 H 1.085211 0.000000 8 H 1.084174 1.752381 0.000000 9 C 3.385792 4.351094 3.682933 0.000000 10 H 3.559606 4.421831 4.109580 1.073608 0.000000 11 H 4.289459 5.305593 4.405180 1.073669 1.824212 12 C 2.526765 3.446962 2.700423 1.316005 2.090930 13 H 3.012731 3.904012 2.800483 2.072937 3.040934 14 C 1.560946 2.169486 2.171604 2.499756 2.753594 15 H 2.169486 2.415995 2.540550 3.301306 3.674685 16 H 2.171604 2.540550 3.055509 2.672334 2.514153 11 12 13 14 15 11 H 0.000000 12 C 2.092467 0.000000 13 H 2.417895 1.076631 0.000000 14 C 3.482544 1.508023 2.201205 0.000000 15 H 4.188478 2.137154 2.436231 1.085211 0.000000 16 H 3.735330 2.142399 3.054693 1.084174 1.752381 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8742648 2.8866260 2.0531171 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 223.3452397423 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.689126852 A.U. after 9 cycles Convg = 0.6701D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-01 1.57D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.00D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.20D-05 1.36D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-07 7.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.49D-10 4.23D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.99D-15 1.62D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.83 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002517996 0.000533766 0.000024043 2 1 0.000319316 0.000013974 -0.000014392 3 1 0.000252394 0.000129481 -0.000015285 4 6 0.000594999 0.000023530 0.000203373 5 1 -0.000042582 0.000037059 0.000024938 6 6 -0.000215478 -0.000551874 0.000574489 7 1 -0.000046289 -0.000062380 0.000151474 8 1 -0.000076319 -0.000123147 -0.000012088 9 6 -0.002518128 0.000533139 -0.000024042 10 1 -0.000319319 0.000013894 0.000014392 11 1 -0.000252426 0.000129418 0.000015285 12 6 -0.000595006 0.000023384 -0.000203374 13 1 0.000042572 0.000037070 -0.000024937 14 6 0.000215615 -0.000551819 -0.000574489 15 1 0.000046305 -0.000062368 -0.000151474 16 1 0.000076349 -0.000123128 0.000012088 ------------------------------------------------------------------- Cartesian Forces: Max 0.002518128 RMS 0.000575172 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 8.17037 # 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 1.688807 -1.154841 0.330467 2 1 0 1.286762 -1.342564 1.308218 3 1 0 2.229747 -1.962603 -0.125177 4 6 0 1.520224 -0.000251 -0.277989 5 1 0 1.924890 0.147444 -1.264754 6 6 0 0.727097 1.153283 0.282615 7 1 0 1.204939 2.091611 0.019854 8 1 0 0.686876 1.094395 1.364458 9 6 0 -1.688520 -1.155261 -0.330468 10 1 0 -1.286428 -1.342884 -1.308219 11 1 0 -2.229258 -1.963158 0.125176 12 6 0 -1.520224 -0.000629 0.277989 13 1 0 -1.924927 0.146964 1.264755 14 6 0 -0.727384 1.153103 -0.282614 15 1 0 -1.205459 2.091311 -0.019853 16 1 0 -0.687149 1.094225 -1.364457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073722 0.000000 3 H 1.073642 1.824361 0.000000 4 C 1.315948 2.091020 2.092272 0.000000 5 H 2.072779 3.040974 2.417410 1.076696 0.000000 6 C 2.500923 2.755784 3.483246 1.507968 2.200176 7 H 3.296978 3.668806 4.184246 2.136352 2.438921 8 H 2.670594 2.510338 3.734261 2.142511 3.056494 9 C 3.441391 3.401864 4.005841 3.410695 3.953058 10 H 3.401864 3.669748 3.761266 3.277397 3.540555 11 H 4.005841 3.761266 4.466028 4.251372 4.862458 12 C 3.410695 3.277397 4.251372 3.090863 3.777671 13 H 3.953057 3.540554 4.862458 3.777670 4.606464 14 C 3.397124 3.579928 4.298492 2.526260 3.001751 15 H 4.363142 4.445946 5.314692 3.445376 3.889407 16 H 3.684595 4.120372 4.403214 2.692728 2.780123 6 7 8 9 10 6 C 0.000000 7 H 1.085281 0.000000 8 H 1.084191 1.752366 0.000000 9 C 3.397125 4.363142 3.684595 0.000000 10 H 3.579928 4.445946 4.120372 1.073722 0.000000 11 H 4.298492 5.314692 4.403214 1.073642 1.824361 12 C 2.526260 3.445376 2.692728 1.315948 2.091020 13 H 3.001751 3.889407 2.780123 2.072779 3.040974 14 C 1.560448 2.169368 2.171733 2.500923 2.755784 15 H 2.169368 2.410725 2.547762 3.296978 3.668806 16 H 2.171733 2.547762 3.055311 2.670594 2.510338 11 12 13 14 15 11 H 0.000000 12 C 2.092272 0.000000 13 H 2.417410 1.076696 0.000000 14 C 3.483246 1.507968 2.200176 0.000000 15 H 4.184246 2.136352 2.438921 1.085281 0.000000 16 H 3.734261 2.142511 3.056494 1.084191 1.752366 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9058622 2.8367870 2.0348860 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 222.9894187832 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.689506214 A.U. after 9 cycles Convg = 0.7977D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.77D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.94D-03 1.95D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-05 1.34D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-07 7.15D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-10 4.16D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.97D-15 1.63D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.90 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002125717 0.000513887 0.000057307 2 1 0.000278273 0.000026990 -0.000017113 3 1 0.000209338 0.000113419 -0.000007269 4 6 0.000492749 -0.000043453 0.000175947 5 1 -0.000043674 0.000017081 0.000027166 6 6 -0.000165729 -0.000471101 0.000444314 7 1 -0.000040499 -0.000057175 0.000118286 8 1 -0.000057208 -0.000099302 -0.000016251 9 6 -0.002125844 0.000513358 -0.000057307 10 1 -0.000278280 0.000026920 0.000017113 11 1 -0.000209366 0.000113367 0.000007269 12 6 -0.000492739 -0.000043574 -0.000175948 13 1 0.000043669 0.000017092 -0.000027165 14 6 0.000165846 -0.000471058 -0.000444314 15 1 0.000040513 -0.000057164 -0.000118286 16 1 0.000057232 -0.000099288 0.000016251 ------------------------------------------------------------------- Cartesian Forces: Max 0.002125844 RMS 0.000486438 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 8.48469 # 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 1.715891 -1.149852 0.332385 2 1 0 1.325690 -1.340989 1.314380 3 1 0 2.263677 -1.950963 -0.126744 4 6 0 1.525799 0.000912 -0.276863 5 1 0 1.919667 0.151843 -1.267570 6 6 0 0.724912 1.147120 0.287571 7 1 0 1.202144 2.088635 0.035026 8 1 0 0.678164 1.079940 1.368684 9 6 0 -1.715605 -1.150279 -0.332386 10 1 0 -1.325356 -1.341318 -1.314381 11 1 0 -2.263192 -1.951527 0.126743 12 6 0 -1.525799 0.000532 0.276863 13 1 0 -1.919704 0.151364 1.267570 14 6 0 -0.725197 1.146940 -0.287570 15 1 0 -1.202664 2.088336 -0.035025 16 1 0 -0.678433 1.079772 -1.368684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073827 0.000000 3 H 1.073615 1.824480 0.000000 4 C 1.315894 2.091123 2.092085 0.000000 5 H 2.072629 3.041023 2.416944 1.076760 0.000000 6 C 2.502025 2.757889 3.483902 1.507912 2.199200 7 H 3.292440 3.662558 4.179878 2.135560 2.441876 8 H 2.668851 2.506618 3.733166 2.142571 3.058190 9 C 3.495295 3.463767 4.064243 3.440207 3.973071 10 H 3.463767 3.733420 3.829270 3.317696 3.572379 11 H 4.064243 3.829270 4.533961 4.281514 4.885138 12 C 3.440207 3.317696 4.281514 3.101429 3.778810 13 H 3.973071 3.572379 4.885138 3.778809 4.600837 14 C 3.408594 3.600301 4.307695 2.525961 2.990973 15 H 4.374793 4.469198 5.323521 3.443883 3.875322 16 H 3.687498 4.132241 4.402701 2.686010 2.760688 6 7 8 9 10 6 C 0.000000 7 H 1.085348 0.000000 8 H 1.084207 1.752332 0.000000 9 C 3.408594 4.374793 3.687498 0.000000 10 H 3.600302 4.469198 4.132241 1.073827 0.000000 11 H 4.307696 5.323521 4.402702 1.073615 1.824480 12 C 2.525961 3.443883 2.686010 1.315894 2.091123 13 H 2.990973 3.875322 2.760688 2.072629 3.041023 14 C 1.560002 2.169217 2.171887 2.502025 2.757889 15 H 2.169217 2.405828 2.554364 3.292440 3.662558 16 H 2.171887 2.554364 3.055084 2.668851 2.506618 11 12 13 14 15 11 H 0.000000 12 C 2.092085 0.000000 13 H 2.416944 1.076760 0.000000 14 C 3.483902 1.507912 2.199200 0.000000 15 H 4.179878 2.135560 2.441876 1.085348 0.000000 16 H 3.733166 2.142571 3.058190 1.084207 1.752332 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9390786 2.7877364 2.0168326 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 222.6396205921 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.689824424 A.U. after 9 cycles Convg = 0.9694D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-01 1.50D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.87D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.03D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-07 7.07D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.34D-10 4.06D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.99D-15 1.63D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.97 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001772948 0.000497116 0.000090509 2 1 0.000241513 0.000039921 -0.000020710 3 1 0.000171828 0.000097159 -0.000000145 4 6 0.000400270 -0.000109606 0.000148835 5 1 -0.000045052 -0.000002394 0.000030227 6 6 -0.000119716 -0.000395257 0.000323822 7 1 -0.000033202 -0.000049680 0.000087045 8 1 -0.000040105 -0.000076968 -0.000016717 9 6 -0.001773071 0.000496675 -0.000090509 10 1 -0.000241522 0.000039860 0.000020710 11 1 -0.000171852 0.000097116 0.000000145 12 6 -0.000400244 -0.000109704 -0.000148835 13 1 0.000045052 -0.000002383 -0.000030227 14 6 0.000119814 -0.000395226 -0.000323822 15 1 0.000033214 -0.000049672 -0.000087045 16 1 0.000040124 -0.000076958 0.000016717 ------------------------------------------------------------------- Cartesian Forces: Max 0.001773071 RMS 0.000407722 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 8.79897 # 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 1.743101 -1.144334 0.335263 2 1 0 1.365838 -1.337304 1.322054 3 1 0 2.297128 -1.939390 -0.126829 4 6 0 1.530964 0.001444 -0.275999 5 1 0 1.912994 0.154070 -1.271142 6 6 0 0.723036 1.141003 0.291708 7 1 0 1.199477 2.085306 0.047942 8 1 0 0.670939 1.066644 1.372122 9 6 0 -1.742816 -1.144768 -0.335264 10 1 0 -1.365505 -1.337643 -1.322055 11 1 0 -2.296645 -1.939962 0.126827 12 6 0 -1.530965 0.001063 0.275999 13 1 0 -1.913032 0.153593 1.271142 14 6 0 -0.723319 1.140823 -0.291707 15 1 0 -1.199996 2.085008 -0.047940 16 1 0 -0.671204 1.066478 -1.372121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073928 0.000000 3 H 1.073587 1.824574 0.000000 4 C 1.315846 2.091241 2.091912 0.000000 5 H 2.072499 3.041093 2.416524 1.076825 0.000000 6 C 2.503037 2.759857 3.484503 1.507858 2.198303 7 H 3.287653 3.655859 4.175352 2.134784 2.445151 8 H 2.667027 2.502870 3.731968 2.142568 3.059793 9 C 3.549820 3.528102 4.122622 3.469143 3.990964 10 H 3.528102 3.801519 3.899429 3.358113 3.602271 11 H 4.122622 3.899429 4.600770 4.310675 4.905135 12 C 3.469143 3.358113 4.310675 3.111288 3.778612 13 H 3.990964 3.602270 4.905134 3.778612 4.593657 14 C 3.420273 3.620762 4.317175 2.525911 2.980457 15 H 4.386036 4.491393 5.332155 3.442585 3.862052 16 H 3.692115 4.145635 4.404201 2.680546 2.742401 6 7 8 9 10 6 C 0.000000 7 H 1.085416 0.000000 8 H 1.084222 1.752278 0.000000 9 C 3.420273 4.386036 3.692116 0.000000 10 H 3.620762 4.491393 4.145635 1.073928 0.000000 11 H 4.317175 5.332155 4.404201 1.073587 1.824574 12 C 2.525911 3.442585 2.680546 1.315846 2.091241 13 H 2.980456 3.862052 2.742401 2.072499 3.041093 14 C 1.559589 2.168999 2.172046 2.503037 2.759857 15 H 2.168999 2.401388 2.560085 3.287652 3.655859 16 H 2.172046 2.560085 3.054867 2.667027 2.502870 11 12 13 14 15 11 H 0.000000 12 C 2.091912 0.000000 13 H 2.416524 1.076825 0.000000 14 C 3.484503 1.507858 2.198303 0.000000 15 H 4.175352 2.134784 2.445151 1.085416 0.000000 16 H 3.731968 2.142568 3.059793 1.084222 1.752278 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9738096 2.7395899 1.9990275 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 222.2963813964 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.690088857 A.U. after 10 cycles Convg = 0.1964D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-01 1.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.79D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-05 1.29D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-07 7.02D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.29D-10 3.97D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.04D-15 1.63D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.04 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001458197 0.000485169 0.000119937 2 1 0.000209981 0.000053192 -0.000027595 3 1 0.000139733 0.000080595 0.000005283 4 6 0.000316720 -0.000174937 0.000124426 5 1 -0.000047735 -0.000021622 0.000036244 6 6 -0.000079661 -0.000325017 0.000218022 7 1 -0.000024852 -0.000040386 0.000059008 8 1 -0.000025717 -0.000056751 -0.000014095 9 6 -0.001458317 0.000484805 -0.000119936 10 1 -0.000209994 0.000053139 0.000027595 11 1 -0.000139753 0.000080560 -0.000005283 12 6 -0.000316677 -0.000175015 -0.000124427 13 1 0.000047741 -0.000021610 -0.000036244 14 6 0.000079742 -0.000324996 -0.000218022 15 1 0.000024862 -0.000040380 -0.000059008 16 1 0.000025731 -0.000056745 0.000014095 ------------------------------------------------------------------- Cartesian Forces: Max 0.001458317 RMS 0.000339707 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 9.11320 # 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 1.770320 -1.138230 0.339335 2 1 0 1.407396 -1.330978 1.331644 3 1 0 2.329752 -1.928090 -0.125080 4 6 0 1.535494 0.001155 -0.275485 5 1 0 1.904312 0.153477 -1.275720 6 6 0 0.721553 1.135050 0.294832 7 1 0 1.197108 2.081641 0.057989 8 1 0 0.665550 1.054961 1.374659 9 6 0 -1.770036 -1.138670 -0.339336 10 1 0 -1.407065 -1.331327 -1.331645 11 1 0 -2.329273 -1.928670 0.125079 12 6 0 -1.535494 0.000773 0.275485 13 1 0 -1.904349 0.153002 1.275720 14 6 0 -0.721835 1.134870 -0.294831 15 1 0 -1.197626 2.081343 -0.057988 16 1 0 -0.665812 1.054796 -1.374658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074031 0.000000 3 H 1.073557 1.824645 0.000000 4 C 1.315806 2.091376 2.091759 0.000000 5 H 2.072405 3.041197 2.416173 1.076893 0.000000 6 C 2.503936 2.761640 3.485033 1.507806 2.197507 7 H 3.282574 3.648614 4.170652 2.134041 2.448822 8 H 2.665051 2.498978 3.730600 2.142495 3.061325 9 C 3.604818 3.595168 4.180593 3.497115 4.005907 10 H 3.595168 3.874829 3.971867 3.398476 3.629461 11 H 4.180593 3.971867 4.665736 4.338329 4.921464 12 C 3.497114 3.398475 4.338329 3.120022 3.776482 13 H 4.005907 3.629460 4.921464 3.776482 4.584293 14 C 3.432199 3.641353 4.326977 2.526108 2.970172 15 H 4.396842 4.512333 5.340642 3.441574 3.849878 16 H 3.698902 4.161031 4.408226 2.676582 2.725381 6 7 8 9 10 6 C 0.000000 7 H 1.085487 0.000000 8 H 1.084241 1.752212 0.000000 9 C 3.432199 4.396842 3.698902 0.000000 10 H 3.641354 4.512333 4.161032 1.074031 0.000000 11 H 4.326977 5.340642 4.408226 1.073557 1.824645 12 C 2.526108 3.441574 2.676582 1.315806 2.091376 13 H 2.970172 3.849877 2.725381 2.072405 3.041197 14 C 1.559189 2.168686 2.172192 2.503936 2.761640 15 H 2.168686 2.397542 2.564637 3.282574 3.648614 16 H 2.172192 2.564637 3.054713 2.665051 2.498977 11 12 13 14 15 11 H 0.000000 12 C 2.091759 0.000000 13 H 2.416173 1.076893 0.000000 14 C 3.485033 1.507806 2.197507 0.000000 15 H 4.170652 2.134041 2.448822 1.085487 0.000000 16 H 3.730600 2.142495 3.061325 1.084241 1.752212 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0097926 2.6926781 1.9816385 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 221.9623626263 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.690307417 A.U. after 10 cycles Convg = 0.2028D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.55D-01 1.42D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.70D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.85D-05 1.27D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-07 6.94D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.24D-10 3.86D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.09D-15 1.61D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.12 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001181585 0.000479472 0.000142927 2 1 0.000184508 0.000067261 -0.000040978 3 1 0.000113095 0.000063916 0.000008822 4 6 0.000244204 -0.000239049 0.000104557 5 1 -0.000052289 -0.000040834 0.000048189 6 6 -0.000046956 -0.000261291 0.000129815 7 1 -0.000016251 -0.000030162 0.000035061 8 1 -0.000014321 -0.000039115 -0.000009585 9 6 -0.001181704 0.000479178 -0.000142927 10 1 -0.000184524 0.000067215 0.000040978 11 1 -0.000113110 0.000063887 -0.000008822 12 6 -0.000244144 -0.000239109 -0.000104558 13 1 0.000052299 -0.000040821 -0.000048189 14 6 0.000047021 -0.000261278 -0.000129815 15 1 0.000016259 -0.000030158 -0.000035061 16 1 0.000014330 -0.000039111 0.000009585 ------------------------------------------------------------------- Cartesian Forces: Max 0.001181704 RMS 0.000283553 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 = 0.31415 NET REACTION COORDINATE UP TO THIS POINT = 9.42734 # 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 1.797313 -1.131511 0.344781 2 1 0 1.450417 -1.321505 1.343451 3 1 0 2.361049 -1.917321 -0.121229 4 6 0 1.539116 -0.000144 -0.275388 5 1 0 1.893031 0.149407 -1.281487 6 6 0 0.720538 1.129413 0.296769 7 1 0 1.195230 2.077678 0.064580 8 1 0 0.662305 1.045383 1.376206 9 6 0 -1.797031 -1.131958 -0.344781 10 1 0 -1.450088 -1.321864 -1.343452 11 1 0 -2.360572 -1.917908 0.121228 12 6 0 -1.539116 -0.000527 0.275388 13 1 0 -1.893068 0.148935 1.281488 14 6 0 -0.720819 1.129234 -0.296769 15 1 0 -1.195747 2.077381 -0.064578 16 1 0 -0.662565 1.045219 -1.376205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074140 0.000000 3 H 1.073527 1.824701 0.000000 4 C 1.315775 2.091530 2.091627 0.000000 5 H 2.072356 3.041346 2.415906 1.076967 0.000000 6 C 2.504701 2.763198 3.485482 1.507758 2.196826 7 H 3.277180 3.640752 4.165774 2.133350 2.452968 8 H 2.662883 2.494865 3.729029 2.142355 3.062808 9 C 3.659891 3.664966 4.237499 3.523591 4.016948 10 H 3.664966 3.953780 4.046376 3.438465 3.653071 11 H 4.237499 4.046376 4.727842 4.363793 4.933005 12 C 3.523591 3.438465 4.363792 3.127117 3.771733 13 H 4.016948 3.653071 4.933005 3.771733 4.572022 14 C 3.444349 3.662063 4.337075 2.526511 2.960058 15 H 4.407149 4.531793 5.348985 3.440934 3.839076 16 H 3.708226 4.178828 4.415184 2.674319 2.709709 6 7 8 9 10 6 C 0.000000 7 H 1.085565 0.000000 8 H 1.084267 1.752143 0.000000 9 C 3.444349 4.407149 3.708226 0.000000 10 H 3.662063 4.531793 4.178828 1.074140 0.000000 11 H 4.337075 5.348986 4.415184 1.073527 1.824701 12 C 2.526511 3.440934 2.674319 1.315775 2.091530 13 H 2.960058 3.839076 2.709709 2.072356 3.041346 14 C 1.558781 2.168263 2.172304 2.504701 2.763198 15 H 2.168263 2.394463 2.567729 3.277180 3.640752 16 H 2.172304 2.567729 3.054676 2.662883 2.494865 11 12 13 14 15 11 H 0.000000 12 C 2.091627 0.000000 13 H 2.415906 1.076967 0.000000 14 C 3.485482 1.507758 2.196826 0.000000 15 H 4.165774 2.133350 2.452968 1.085565 0.000000 16 H 3.729029 2.142355 3.062808 1.084267 1.752143 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0465837 2.6475369 1.9649163 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 221.6421409863 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.690488444 A.U. after 10 cycles Convg = 0.1987D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D+01 2.39D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-01 1.39D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.74D-05 1.23D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-07 6.81D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.20D-10 3.76D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-12 2.18D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.08D-15 1.57D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.19 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000944229 0.000480107 0.000158277 2 1 0.000165574 0.000082252 -0.000064071 3 1 0.000091765 0.000047811 0.000011046 4 6 0.000186195 -0.000300246 0.000089987 5 1 -0.000058836 -0.000059904 0.000069161 6 6 -0.000022029 -0.000204959 0.000060308 7 1 -0.000008565 -0.000020462 0.000015830 8 1 -0.000005745 -0.000024438 -0.000005120 9 6 -0.000944349 0.000479871 -0.000158277 10 1 -0.000165594 0.000082211 0.000064071 11 1 -0.000091777 0.000047788 -0.000011046 12 6 -0.000186120 -0.000300292 -0.000089988 13 1 0.000058851 -0.000059889 -0.000069161 14 6 0.000022079 -0.000204953 -0.000060308 15 1 0.000008570 -0.000020460 -0.000015830 16 1 0.000005751 -0.000024437 0.000005120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000944349 RMS 0.000240530 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 = 9.74141 # 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 1.823746 -1.124200 0.351643 2 1 0 1.494701 -1.308569 1.357507 3 1 0 2.390461 -1.907346 -0.115172 4 6 0 1.541589 -0.002591 -0.275722 5 1 0 1.878751 0.141387 -1.288453 6 6 0 0.720037 1.124247 0.297416 7 1 0 1.194005 2.073481 0.067302 8 1 0 0.661384 1.038332 1.376719 9 6 0 -1.823467 -1.124654 -0.351644 10 1 0 -1.494375 -1.308940 -1.357508 11 1 0 -2.389987 -1.907940 0.115171 12 6 0 -1.541588 -0.002975 0.275722 13 1 0 -1.878786 0.140918 1.288453 14 6 0 -0.720317 1.124068 -0.297415 15 1 0 -1.194520 2.073184 -0.067301 16 1 0 -0.661642 1.038168 -1.376718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074255 0.000000 3 H 1.073499 1.824748 0.000000 4 C 1.315753 2.091701 2.091519 0.000000 5 H 2.072354 3.041541 2.415727 1.077048 0.000000 6 C 2.505321 2.764506 3.485843 1.507713 2.196273 7 H 3.271481 3.632260 4.160744 2.132734 2.457629 8 H 2.660528 2.490528 3.727259 2.142158 3.064251 9 C 3.714401 3.737012 4.292518 3.548012 4.023293 10 H 3.737012 4.038054 4.122310 3.477627 3.672356 11 H 4.292518 4.122310 4.785994 4.386393 4.938828 12 C 3.548012 3.477627 4.386393 3.132104 3.763802 13 H 4.023293 3.672356 4.938828 3.763802 4.556263 14 C 3.456623 3.682770 4.347370 2.527063 2.950080 15 H 4.416867 4.549532 5.357145 3.440723 3.829890 16 H 3.720245 4.199164 4.425255 2.673874 2.695479 6 7 8 9 10 6 C 0.000000 7 H 1.085653 0.000000 8 H 1.084304 1.752082 0.000000 9 C 3.456623 4.416867 3.720245 0.000000 10 H 3.682770 4.549532 4.199164 1.074255 0.000000 11 H 4.347370 5.357145 4.425255 1.073499 1.824748 12 C 2.527063 3.440723 2.673874 1.315753 2.091701 13 H 2.950080 3.829889 2.695479 2.072354 3.041541 14 C 1.558346 2.167724 2.172365 2.505321 2.764506 15 H 2.167724 2.392315 2.569142 3.271481 3.632260 16 H 2.172365 2.569142 3.054801 2.660528 2.490528 11 12 13 14 15 11 H 0.000000 12 C 2.091519 0.000000 13 H 2.415727 1.077048 0.000000 14 C 3.485843 1.507713 2.196273 0.000000 15 H 4.160744 2.132734 2.457629 1.085653 0.000000 16 H 3.727259 2.142158 3.064251 1.084304 1.752082 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0836255 2.6048000 1.9491375 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 221.3412008976 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.690640286 A.U. after 10 cycles Convg = 0.2178D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D+01 2.38D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-01 1.35D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.46D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.62D-05 1.20D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-07 6.66D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.15D-10 3.66D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.08D-15 1.52D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.27 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000747343 0.000484583 0.000166338 2 1 0.000152829 0.000097400 -0.000097895 3 1 0.000075012 0.000033513 0.000013071 4 6 0.000144988 -0.000354589 0.000080262 5 1 -0.000066896 -0.000077919 0.000100352 6 6 -0.000004269 -0.000156599 0.000009196 7 1 -0.000003170 -0.000013266 0.000001709 8 1 0.000000550 -0.000012994 -0.000003077 9 6 -0.000747464 0.000484397 -0.000166338 10 1 -0.000152853 0.000097361 0.000097895 11 1 -0.000075021 0.000033495 -0.000013071 12 6 -0.000144900 -0.000354624 -0.000080262 13 1 0.000066915 -0.000077902 -0.000100352 14 6 0.000004308 -0.000156597 -0.000009196 15 1 0.000003173 -0.000013265 -0.000001709 16 1 -0.000000546 -0.000012995 0.000003077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747464 RMS 0.000211065 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 = 0.31402 NET REACTION COORDINATE UP TO THIS POINT = 10.05543 # 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 1.849293 -1.116377 0.359777 2 1 0 1.539813 -1.292196 1.373476 3 1 0 2.417581 -1.898338 -0.107054 4 6 0 1.542800 -0.006208 -0.276423 5 1 0 1.861442 0.129333 -1.296379 6 6 0 0.720039 1.119657 0.296795 7 1 0 1.193505 2.069120 0.066123 8 1 0 0.662731 1.033985 1.376240 9 6 0 -1.849015 -1.116836 -0.359778 10 1 0 -1.539491 -1.292578 -1.373477 11 1 0 -2.417108 -1.898939 0.107052 12 6 0 -1.542798 -0.006592 0.276423 13 1 0 -1.861474 0.128869 1.296379 14 6 0 -0.720318 1.119478 -0.296794 15 1 0 -1.194020 2.068823 -0.066121 16 1 0 -0.662988 1.033821 -1.376239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074373 0.000000 3 H 1.073474 1.824789 0.000000 4 C 1.315737 2.091876 2.091431 0.000000 5 H 2.072388 3.041762 2.415623 1.077132 0.000000 6 C 2.505799 2.765557 3.486120 1.507676 2.195847 7 H 3.265529 3.623196 4.155607 2.132212 2.462787 8 H 2.658041 2.486041 3.725342 2.141919 3.065647 9 C 3.767657 3.810390 4.344934 3.569993 4.024630 10 H 3.810391 4.126484 4.198713 3.515508 3.687021 11 H 4.344934 4.198713 4.839428 4.405719 4.938573 12 C 3.569993 3.515508 4.405719 3.134734 3.752470 13 H 4.024630 3.687020 4.938573 3.752470 4.536793 14 C 3.468866 3.703264 4.357708 2.527704 2.940244 15 H 4.425905 4.565384 5.365044 3.440953 3.822433 16 H 3.734790 4.221803 4.438275 2.675211 2.682763 6 7 8 9 10 6 C 0.000000 7 H 1.085752 0.000000 8 H 1.084354 1.752036 0.000000 9 C 3.468866 4.425905 3.734790 0.000000 10 H 3.703264 4.565384 4.221803 1.074373 0.000000 11 H 4.357708 5.365044 4.438275 1.073474 1.824789 12 C 2.527704 3.440953 2.675211 1.315737 2.091876 13 H 2.940244 3.822433 2.682763 2.072388 3.041762 14 C 1.557876 2.167082 2.172366 2.505799 2.765557 15 H 2.167082 2.391184 2.568816 3.265529 3.623196 16 H 2.172366 2.568816 3.055105 2.658040 2.486041 11 12 13 14 15 11 H 0.000000 12 C 2.091431 0.000000 13 H 2.415623 1.077132 0.000000 14 C 3.486120 1.507676 2.195847 0.000000 15 H 4.155607 2.132212 2.462787 1.085752 0.000000 16 H 3.725342 2.141919 3.065647 1.084354 1.752036 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1204483 2.5649687 1.9345013 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 221.0640513379 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.690770551 A.U. after 10 cycles Convg = 0.2473D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D+01 2.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.26D-01 1.34D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.32D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-05 1.17D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-07 6.47D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.10D-10 3.56D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.13D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.03D-15 1.46D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.34 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000590762 0.000488521 0.000168456 2 1 0.000144647 0.000110896 -0.000139303 3 1 0.000061719 0.000022353 0.000015888 4 6 0.000119727 -0.000397106 0.000074211 5 1 -0.000075108 -0.000093164 0.000139040 6 6 0.000007730 -0.000116460 -0.000025268 7 1 -0.000000956 -0.000010144 -0.000007384 8 1 0.000005225 -0.000004790 -0.000005078 9 6 -0.000590884 0.000488374 -0.000168456 10 1 -0.000144674 0.000110860 0.000139303 11 1 -0.000061724 0.000022338 -0.000015888 12 6 -0.000119628 -0.000397135 -0.000074212 13 1 0.000075131 -0.000093145 -0.000139040 14 6 -0.000007702 -0.000116462 0.000025268 15 1 0.000000959 -0.000010144 0.000007384 16 1 -0.000005224 -0.000004791 0.000005078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000590884 RMS 0.000193531 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 = 0.31405 NET REACTION COORDINATE UP TO THIS POINT = 10.36948 # 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 1.873772 -1.108143 0.368878 2 1 0 1.585267 -1.272753 1.390731 3 1 0 2.442328 -1.890306 -0.097240 4 6 0 1.542806 -0.010891 -0.277362 5 1 0 1.841453 0.113605 -1.304830 6 6 0 0.720475 1.115650 0.295071 7 1 0 1.193684 2.064645 0.061452 8 1 0 0.666038 1.032181 1.374897 9 6 0 -1.873496 -1.108609 -0.368878 10 1 0 -1.584950 -1.273147 -1.390732 11 1 0 -2.441858 -1.890914 0.097238 12 6 0 -1.542803 -0.011275 0.277362 13 1 0 -1.841481 0.113146 1.304830 14 6 0 -0.720752 1.115471 -0.295070 15 1 0 -1.194197 2.064348 -0.061451 16 1 0 -0.666294 1.032016 -1.374896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074484 0.000000 3 H 1.073453 1.824824 0.000000 4 C 1.315723 2.092041 2.091360 0.000000 5 H 2.072440 3.041985 2.415571 1.077210 0.000000 6 C 2.506151 2.766371 3.486324 1.507648 2.195534 7 H 3.259388 3.613661 4.150413 2.131790 2.468378 8 H 2.655500 2.481523 3.723349 2.141653 3.066973 9 C 3.819202 3.884097 4.394449 3.589496 4.021276 10 H 3.884098 4.217442 4.274691 3.551865 3.697391 11 H 4.394449 4.274691 4.888057 4.421805 4.932610 12 C 3.589496 3.551865 4.421805 3.135076 3.737930 13 H 4.021276 3.697391 4.932610 3.737930 4.513794 14 C 3.480925 3.723341 4.367941 2.528379 2.930571 15 H 4.434221 4.579356 5.372605 3.441572 3.816617 16 H 3.751395 4.246197 4.453752 2.678126 2.671551 6 7 8 9 10 6 C 0.000000 7 H 1.085861 0.000000 8 H 1.084414 1.752007 0.000000 9 C 3.480925 4.434221 3.751395 0.000000 10 H 3.723341 4.579356 4.246197 1.074484 0.000000 11 H 4.367941 5.372605 4.453752 1.073453 1.824824 12 C 2.528379 3.441572 2.678126 1.315723 2.092041 13 H 2.930571 3.816617 2.671551 2.072440 3.041985 14 C 1.557370 2.166357 2.172306 2.506151 2.766371 15 H 2.166357 2.391042 2.566892 3.259388 3.613661 16 H 2.172306 2.566892 3.055564 2.655500 2.481523 11 12 13 14 15 11 H 0.000000 12 C 2.091360 0.000000 13 H 2.415571 1.077210 0.000000 14 C 3.486324 1.507648 2.195534 0.000000 15 H 4.150413 2.131790 2.468378 1.085861 0.000000 16 H 3.723349 2.141653 3.066973 1.084414 1.752007 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1569020 2.5281838 1.9210385 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 220.8123687308 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.690885365 A.U. after 10 cycles Convg = 0.2638D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D+01 2.35D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.14D-01 1.33D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.16D-03 1.95D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-05 1.14D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-07 6.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.02D-10 3.99D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.99D-15 1.36D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.41 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000471375 0.000488453 0.000165996 2 1 0.000138554 0.000120783 -0.000181902 3 1 0.000050975 0.000014916 0.000019624 4 6 0.000106754 -0.000424965 0.000070873 5 1 -0.000081593 -0.000104011 0.000179278 6 6 0.000015568 -0.000084584 -0.000046205 7 1 -0.000001634 -0.000011056 -0.000012230 8 1 0.000008739 0.000000552 -0.000010711 9 6 -0.000471496 0.000488336 -0.000165996 10 1 -0.000138584 0.000120748 0.000181902 11 1 -0.000050978 0.000014903 -0.000019624 12 6 -0.000106648 -0.000424991 -0.000070874 13 1 0.000081619 -0.000103990 -0.000179277 14 6 -0.000015547 -0.000084588 0.000046205 15 1 0.000001637 -0.000011056 0.000012230 16 1 -0.000008739 0.000000549 0.000010711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488453 RMS 0.000184283 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 = 0.31414 NET REACTION COORDINATE UP TO THIS POINT = 10.68361 # 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 1.897206 -1.099585 0.378590 2 1 0 1.630716 -1.250784 1.408565 3 1 0 2.464959 -1.883105 -0.086187 4 6 0 1.541797 -0.016455 -0.278377 5 1 0 1.819346 0.094828 -1.313318 6 6 0 0.721238 1.112145 0.292492 7 1 0 1.194407 2.060074 0.053990 8 1 0 0.670851 1.032500 1.372869 9 6 0 -1.896932 -1.100057 -0.378590 10 1 0 -1.630405 -1.251189 -1.408566 11 1 0 -2.464490 -1.883719 0.086186 12 6 0 -1.541792 -0.016839 0.278377 13 1 0 -1.819370 0.094375 1.313318 14 6 0 -0.721515 1.111966 -0.292491 15 1 0 -1.194920 2.059776 -0.053988 16 1 0 -0.671108 1.032334 -1.372868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074582 0.000000 3 H 1.073436 1.824849 0.000000 4 C 1.315710 2.092188 2.091303 0.000000 5 H 2.072496 3.042187 2.415552 1.077274 0.000000 6 C 2.506405 2.766984 3.486472 1.507629 2.195313 7 H 3.253112 3.603751 4.145191 2.131459 2.474322 8 H 2.652984 2.477096 3.721347 2.141370 3.068203 9 C 3.868954 3.957391 4.441256 3.606812 4.013999 10 H 3.957391 4.309423 4.349713 3.586747 3.704270 11 H 4.441256 4.349713 4.932462 4.435078 4.921840 12 C 3.606812 3.586747 4.435078 3.133448 3.720647 13 H 4.013999 3.704270 4.921840 3.720647 4.487702 14 C 3.492707 3.742882 4.377971 2.529053 2.921066 15 H 4.441839 4.591632 5.379783 3.442485 3.812182 16 H 3.769472 4.271697 4.471046 2.682316 2.661734 6 7 8 9 10 6 C 0.000000 7 H 1.085975 0.000000 8 H 1.084479 1.751987 0.000000 9 C 3.492707 4.441839 3.769472 0.000000 10 H 3.742882 4.591632 4.271697 1.074582 0.000000 11 H 4.377971 5.379783 4.471046 1.073436 1.824849 12 C 2.529053 3.442485 2.682316 1.315710 2.092188 13 H 2.921066 3.812182 2.661734 2.072496 3.042187 14 C 1.556837 2.165575 2.172193 2.506405 2.766984 15 H 2.165575 2.391766 2.563653 3.253112 3.603751 16 H 2.172193 2.563653 3.056129 2.652984 2.477096 11 12 13 14 15 11 H 0.000000 12 C 2.091303 0.000000 13 H 2.415552 1.077274 0.000000 14 C 3.486472 1.507629 2.195313 0.000000 15 H 4.145191 2.131459 2.474322 1.085975 0.000000 16 H 3.721347 2.141370 3.068203 1.084479 1.751987 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1932174 2.4941969 1.9086103 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 220.5846238946 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.690989089 A.U. after 10 cycles Convg = 0.2622D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D+01 2.33D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D-01 1.32D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.99D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-05 1.11D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-07 6.42D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.92D-10 3.95D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.19D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.85D-15 1.31D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.47 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000382857 0.000483863 0.000159895 2 1 0.000132423 0.000126169 -0.000219957 3 1 0.000042357 0.000010710 0.000023622 4 6 0.000101801 -0.000439372 0.000069831 5 1 -0.000084978 -0.000109946 0.000215539 6 6 0.000020500 -0.000060578 -0.000057394 7 1 -0.000003978 -0.000014461 -0.000014088 8 1 0.000011270 0.000003690 -0.000017973 9 6 -0.000382978 0.000483768 -0.000159895 10 1 -0.000132455 0.000126136 0.000219957 11 1 -0.000042359 0.000010699 -0.000023622 12 6 -0.000101691 -0.000439397 -0.000069832 13 1 0.000085005 -0.000109924 -0.000215538 14 6 -0.000020485 -0.000060583 0.000057394 15 1 0.000003981 -0.000014460 0.000014088 16 1 -0.000011271 0.000003687 0.000017973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483863 RMS 0.000179455 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 10.99784 # 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 1.919757 -1.090759 0.388603 2 1 0 1.675994 -1.226823 1.426374 3 1 0 2.485908 -1.876516 -0.074314 4 6 0 1.540007 -0.022708 -0.279323 5 1 0 1.795692 0.073667 -1.321419 6 6 0 0.722222 1.109016 0.289314 7 1 0 1.195518 2.055397 0.044479 8 1 0 0.676714 1.034438 1.370333 9 6 0 -1.919486 -1.091236 -0.388604 10 1 0 -1.675689 -1.227239 -1.426375 11 1 0 -2.485441 -1.877134 0.074313 12 6 0 -1.540002 -0.023092 0.279323 13 1 0 -1.795710 0.073219 1.321419 14 6 0 -0.722498 1.108837 -0.289313 15 1 0 -1.196029 2.055099 -0.044478 16 1 0 -0.676971 1.034271 -1.370333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074664 0.000000 3 H 1.073421 1.824864 0.000000 4 C 1.315700 2.092316 2.091257 0.000000 5 H 2.072548 3.042362 2.415550 1.077324 0.000000 6 C 2.506584 2.767441 3.486576 1.507621 2.195164 7 H 3.246727 3.593529 4.139946 2.131207 2.480553 8 H 2.650550 2.472853 3.719387 2.141075 3.069320 9 C 3.917121 4.029889 4.485859 3.622401 4.003709 10 H 4.029889 4.401358 4.423631 3.620404 3.708619 11 H 4.485859 4.423631 4.973570 4.446143 4.907320 12 C 3.622401 3.620404 4.446143 3.130262 3.701160 13 H 4.003709 3.708619 4.907320 3.701160 4.459009 14 C 3.504184 3.761868 4.387758 2.529708 2.911718 15 H 4.448832 4.602492 5.386571 3.443593 3.808812 16 H 3.788483 4.297739 4.489560 2.687471 2.653152 6 7 8 9 10 6 C 0.000000 7 H 1.086088 0.000000 8 H 1.084544 1.751971 0.000000 9 C 3.504184 4.448832 3.788483 0.000000 10 H 3.761868 4.602492 4.297739 1.074664 0.000000 11 H 4.387758 5.386571 4.489560 1.073421 1.824864 12 C 2.529708 3.443593 2.687471 1.315700 2.092316 13 H 2.911718 3.808812 2.653152 2.072548 3.042362 14 C 1.556285 2.164758 2.172039 2.506584 2.767441 15 H 2.164758 2.393200 2.559415 3.246727 3.593529 16 H 2.172039 2.559415 3.056749 2.650550 2.472853 11 12 13 14 15 11 H 0.000000 12 C 2.091257 0.000000 13 H 2.415550 1.077324 0.000000 14 C 3.486576 1.507621 2.195164 0.000000 15 H 4.139946 2.131207 2.480553 1.086088 0.000000 16 H 3.719387 2.141075 3.069320 1.084544 1.751971 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2298687 2.4625383 1.8969871 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 220.3772888022 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.691084525 A.U. after 10 cycles Convg = 0.2511D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D+01 2.31D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.90D-01 1.31D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.81D-03 1.93D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-05 1.08D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-07 6.37D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.80D-10 3.81D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.62D-15 1.31D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.53 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000317242 0.000476229 0.000150823 2 1 0.000125175 0.000127407 -0.000250967 3 1 0.000035640 0.000008695 0.000027152 4 6 0.000101658 -0.000444040 0.000070861 5 1 -0.000084950 -0.000111585 0.000245283 6 6 0.000023371 -0.000043351 -0.000062240 7 1 -0.000006750 -0.000018608 -0.000014159 8 1 0.000012902 0.000005319 -0.000024919 9 6 -0.000317361 0.000476150 -0.000150823 10 1 -0.000125207 0.000127375 0.000250967 11 1 -0.000035642 0.000008686 -0.000027152 12 6 -0.000101547 -0.000444065 -0.000070861 13 1 0.000084978 -0.000111564 -0.000245283 14 6 -0.000023360 -0.000043357 0.000062240 15 1 0.000006754 -0.000018606 0.000014159 16 1 -0.000012903 0.000005315 0.000024919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476229 RMS 0.000176449 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 11.31212 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.941634 -1.081688 0.398688 2 1 0 1.721061 -1.201294 1.443719 3 1 0 2.505627 -1.870317 -0.061941 4 6 0 1.537655 -0.029489 -0.280087 5 1 0 1.770964 0.050674 -1.328821 6 6 0 0.723340 1.106139 0.285745 7 1 0 1.196876 2.050591 0.033552 8 1 0 0.683249 1.037542 1.367438 9 6 0 -1.941364 -1.082171 -0.398688 10 1 0 -1.720762 -1.201722 -1.443720 11 1 0 -2.505161 -1.870940 0.061939 12 6 0 -1.537648 -0.029872 0.280087 13 1 0 -1.770976 0.050232 1.328821 14 6 0 -0.723615 1.105959 -0.285745 15 1 0 -1.197386 2.050294 -0.033550 16 1 0 -0.683507 1.037373 -1.367437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074732 0.000000 3 H 1.073407 1.824869 0.000000 4 C 1.315696 2.092432 2.091220 0.000000 5 H 2.072597 3.042514 2.415558 1.077358 0.000000 6 C 2.506708 2.767779 3.486649 1.507623 2.195073 7 H 3.240241 3.583030 4.134667 2.131018 2.487027 8 H 2.648235 2.468858 3.717503 2.140772 3.070316 9 C 3.964024 4.101465 4.528830 3.636727 3.991224 10 H 4.101465 4.492599 4.496520 3.653143 3.711313 11 H 4.528830 4.496520 5.012319 4.455591 4.889996 12 C 3.636727 3.653143 4.455591 3.125906 3.679943 13 H 3.991224 3.711313 4.889996 3.679943 4.428137 14 C 3.515367 3.780331 4.397308 2.530340 2.902509 15 H 4.455288 4.612210 5.392986 3.444812 3.806219 16 H 3.808016 4.323908 4.508831 2.693342 2.645656 6 7 8 9 10 6 C 0.000000 7 H 1.086199 0.000000 8 H 1.084607 1.751951 0.000000 9 C 3.515367 4.455288 3.808016 0.000000 10 H 3.780331 4.612210 4.323908 1.074732 0.000000 11 H 4.397308 5.392986 4.508831 1.073407 1.824869 12 C 2.530340 3.444812 2.693342 1.315696 2.092432 13 H 2.902509 3.806219 2.645656 2.072597 3.042514 14 C 1.555725 2.163924 2.171857 2.506708 2.767779 15 H 2.163924 2.395203 2.554452 3.240241 3.583030 16 H 2.171857 2.554452 3.057379 2.648235 2.468858 11 12 13 14 15 11 H 0.000000 12 C 2.091220 0.000000 13 H 2.415558 1.077358 0.000000 14 C 3.486649 1.507623 2.195073 0.000000 15 H 4.134667 2.131018 2.487027 1.086199 0.000000 16 H 3.717503 2.140772 3.070316 1.084607 1.751951 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2673908 2.4327106 1.8859332 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 220.1863844012 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.691173324 A.U. after 10 cycles Convg = 0.2407D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D+01 2.28D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.77D-01 1.30D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-03 1.92D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-05 1.05D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-07 6.46D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-10 3.87D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-12 2.26D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-15 1.33D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 55.59 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000266887 0.000467059 0.000139324 2 1 0.000116560 0.000125415 -0.000275158 3 1 0.000030512 0.000007925 0.000029842 4 6 0.000104435 -0.000442603 0.000073609 5 1 -0.000081952 -0.000109971 0.000268586 6 6 0.000024768 -0.000031329 -0.000063177 7 1 -0.000009245 -0.000022421 -0.000013267 8 1 0.000013759 0.000005982 -0.000030570 9 6 -0.000267004 0.000466992 -0.000139324 10 1 -0.000116591 0.000125386 0.000275158 11 1 -0.000030514 0.000007918 -0.000029842 12 6 -0.000104324 -0.000442629 -0.000073610 13 1 0.000081979 -0.000109950 -0.000268586 14 6 -0.000024761 -0.000031335 0.000063177 15 1 0.000009250 -0.000022418 0.000013267 16 1 -0.000013760 0.000005979 0.000030570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467059 RMS 0.000173970 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 11.62644 # 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 1.963021 -1.072383 0.408689 2 1 0 1.765927 -1.174504 1.460304 3 1 0 2.524493 -1.864331 -0.049285 4 6 0 1.534913 -0.036679 -0.280589 5 1 0 1.745518 0.026262 -1.335309 6 6 0 0.724530 1.103411 0.281942 7 1 0 1.198380 2.045635 0.021676 8 1 0 0.690184 1.041463 1.364291 9 6 0 -1.962754 -1.072871 -0.408690 10 1 0 -1.765635 -1.174943 -1.460305 11 1 0 -2.524029 -1.864959 0.049284 12 6 0 -1.534903 -0.037061 0.280589 13 1 0 -1.745525 0.025827 1.335309 14 6 0 -0.724804 1.103231 -0.281941 15 1 0 -1.198889 2.045337 -0.021675 16 1 0 -0.690443 1.041292 -1.364291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074787 0.000000 3 H 1.073393 1.824867 0.000000 4 C 1.315699 2.092539 2.091191 0.000000 5 H 2.072645 3.042648 2.415574 1.077381 0.000000 6 C 2.506791 2.768021 3.486699 1.507636 2.195032 7 H 3.233649 3.572262 4.129339 2.130880 2.493719 8 H 2.646060 2.465147 3.715713 2.140465 3.071189 9 C 4.009965 4.172113 4.570663 3.650175 3.977185 10 H 4.172113 4.582781 4.568525 3.685239 3.713046 11 H 4.570663 4.568525 5.049484 4.463903 4.870610 12 C 3.650175 3.685239 4.463903 3.120688 3.657363 13 H 3.977185 3.713046 4.870610 3.657363 4.395404 14 C 3.526282 3.798320 4.406640 2.530952 2.893430 15 H 4.461285 4.621014 5.399058 3.446084 3.804186 16 H 3.827786 4.349924 4.528542 2.699748 2.639135 6 7 8 9 10 6 C 0.000000 7 H 1.086305 0.000000 8 H 1.084664 1.751925 0.000000 9 C 3.526282 4.461285 3.827786 0.000000 10 H 3.798320 4.621014 4.349924 1.074787 0.000000 11 H 4.406640 5.399058 4.528542 1.073393 1.824867 12 C 2.530952 3.446084 2.699748 1.315699 2.092539 13 H 2.893430 3.804186 2.639135 2.072645 3.042648 14 C 1.555164 2.163087 2.171656 2.506791 2.768021 15 H 2.163087 2.397661 2.548973 3.233649 3.572262 16 H 2.171656 2.548973 3.057988 2.646060 2.465147 11 12 13 14 15 11 H 0.000000 12 C 2.091191 0.000000 13 H 2.415574 1.077381 0.000000 14 C 3.486699 1.507636 2.195032 0.000000 15 H 4.129339 2.130880 2.493719 1.086305 0.000000 16 H 3.715713 2.140465 3.071189 1.084664 1.751925 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3062655 2.4042967 1.8752524 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 220.0084305679 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.691256333 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 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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D+01 2.26D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-01 1.28D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.44D-03 1.91D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-05 1.02D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-07 7.04D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.49D-10 3.88D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-12 2.26D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.14D-15 1.39D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 55.64 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000225555 0.000456999 0.000125776 2 1 0.000106666 0.000121057 -0.000293894 3 1 0.000026558 0.000007776 0.000031639 4 6 0.000109171 -0.000437387 0.000077581 5 1 -0.000076635 -0.000106009 0.000286651 6 6 0.000025104 -0.000022917 -0.000061663 7 1 -0.000011238 -0.000025502 -0.000011854 8 1 0.000013995 0.000006036 -0.000034761 9 6 -0.000225669 0.000456943 -0.000125775 10 1 -0.000106696 0.000121030 0.000293894 11 1 -0.000026559 0.000007769 -0.000031639 12 6 -0.000109063 -0.000437414 -0.000077581 13 1 0.000076661 -0.000105990 -0.000286651 14 6 -0.000025098 -0.000022923 0.000061663 15 1 0.000011244 -0.000025499 0.000011854 16 1 -0.000013996 0.000006032 0.000034761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456999 RMS 0.000171459 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 11.94076 # 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 1.984063 -1.062844 0.418507 2 1 0 1.810609 -1.146664 1.475936 3 1 0 2.542790 -1.858423 -0.036489 4 6 0 1.531907 -0.044194 -0.280776 5 1 0 1.719614 0.000723 -1.340740 6 6 0 0.725749 1.100754 0.278012 7 1 0 1.199958 2.040508 0.009184 8 1 0 0.697327 1.045948 1.360971 9 6 0 -1.983798 -1.063337 -0.418508 10 1 0 -1.810324 -1.147113 -1.475937 11 1 0 -2.542328 -1.859056 0.036488 12 6 0 -1.531896 -0.044575 0.280776 13 1 0 -1.719614 0.000295 1.340741 14 6 0 -0.726023 1.100573 -0.278011 15 1 0 -1.200465 2.040209 -0.009183 16 1 0 -0.697587 1.045775 -1.360971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074834 0.000000 3 H 1.073380 1.824862 0.000000 4 C 1.315709 2.092642 2.091169 0.000000 5 H 2.072694 3.042769 2.415598 1.077393 0.000000 6 C 2.506840 2.768182 3.486729 1.507661 2.195039 7 H 3.226942 3.561224 4.123948 2.130786 2.500612 8 H 2.644037 2.461739 3.714028 2.140156 3.071940 9 C 4.055184 4.241861 4.611736 3.663033 3.962071 10 H 4.241861 4.671692 4.639782 3.716900 3.714333 11 H 4.611736 4.639782 5.085642 4.471440 4.849710 12 C 3.663033 3.716900 4.471440 3.114841 3.633688 13 H 3.962071 3.714333 4.849710 3.633688 4.361036 14 C 3.536959 3.815875 4.415782 2.531550 2.884476 15 H 4.466887 4.629071 5.404816 3.447370 3.802553 16 H 3.847605 4.375600 4.548479 2.706566 2.633516 6 7 8 9 10 6 C 0.000000 7 H 1.086407 0.000000 8 H 1.084718 1.751889 0.000000 9 C 3.536959 4.466887 3.847605 0.000000 10 H 3.815875 4.629071 4.375600 1.074834 0.000000 11 H 4.415782 5.404816 4.548479 1.073380 1.824862 12 C 2.531550 3.447370 2.706566 1.315709 2.092642 13 H 2.884476 3.802553 2.633516 2.072694 3.042769 14 C 1.554607 2.162257 2.171444 2.506840 2.768182 15 H 2.162257 2.400493 2.543126 3.226942 3.561224 16 H 2.171444 2.543126 3.058554 2.644037 2.461739 11 12 13 14 15 11 H 0.000000 12 C 2.091169 0.000000 13 H 2.415598 1.077393 0.000000 14 C 3.486729 1.507661 2.195039 0.000000 15 H 4.123948 2.130786 2.500612 1.086407 0.000000 16 H 3.714028 2.140156 3.071940 1.084718 1.751889 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.3468874 2.3769837 1.8647976 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 219.8407133293 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.691333811 A.U. after 10 cycles Convg = 0.2417D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D+01 2.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-01 1.27D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-03 1.89D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-05 9.97D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-07 7.46D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.29D-10 3.85D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-12 2.24D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.84D-15 1.44D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 55.70 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000188556 0.000445909 0.000110334 2 1 0.000095604 0.000114908 -0.000308584 3 1 0.000023362 0.000007893 0.000032621 4 6 0.000115449 -0.000429450 0.000082249 5 1 -0.000069538 -0.000100288 0.000300749 6 6 0.000024646 -0.000016797 -0.000058430 7 1 -0.000012744 -0.000027809 -0.000010107 8 1 0.000013746 0.000005681 -0.000037678 9 6 -0.000188667 0.000445862 -0.000110333 10 1 -0.000095632 0.000114884 0.000308584 11 1 -0.000023364 0.000007887 -0.000032621 12 6 -0.000115342 -0.000429479 -0.000082249 13 1 0.000069563 -0.000100270 -0.000300749 14 6 -0.000024642 -0.000016803 0.000058431 15 1 0.000012751 -0.000027805 0.000010107 16 1 -0.000013747 0.000005677 0.000037678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445909 RMS 0.000168652 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 Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 12.25509 # OF POINTS ALONG THE PATH = 39 # 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 2.004865 -1.053073 0.428075 2 1 0 1.855117 -1.117923 1.490488 3 1 0 2.560731 -1.852496 -0.023648 4 6 0 1.528737 -0.051972 -0.280612 5 1 0 1.693448 -0.025730 -1.345021 6 6 0 0.726969 1.098112 0.274029 7 1 0 1.201560 2.035194 -0.003690 8 1 0 0.704546 1.050814 1.357533 9 6 0 -2.004603 -1.053571 -0.428076 10 1 0 -1.854839 -1.118383 -1.490489 11 1 0 -2.560270 -1.853133 0.023647 12 6 0 -1.528724 -0.052353 0.280612 13 1 0 -1.693441 -0.026152 1.345021 14 6 0 -0.727242 1.097931 -0.274028 15 1 0 -1.202066 2.034895 0.003691 16 1 0 -0.704808 1.050640 -1.357532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074873 0.000000 3 H 1.073367 1.824855 0.000000 4 C 1.315727 2.092742 2.091155 0.000000 5 H 2.072747 3.042882 2.415632 1.077397 0.000000 6 C 2.506859 2.768266 3.486744 1.507698 2.195091 7 H 3.220111 3.549908 4.118480 2.130726 2.507695 8 H 2.642170 2.458640 3.712451 2.139847 3.072567 9 C 4.099858 4.310739 4.652324 3.675519 3.946242 10 H 4.310739 4.759201 4.710393 3.748282 3.715560 11 H 4.652324 4.710393 5.121220 4.478474 4.827708 12 C 3.675519 3.748282 4.478474 3.108543 3.609125 13 H 3.946242 3.715560 4.827708 3.609125 4.325199 14 C 3.547418 3.833028 4.424757 2.532145 2.875653 15 H 4.472142 4.636507 5.410287 3.448642 3.801211 16 H 3.867341 4.400806 4.568500 2.713712 2.628756 6 7 8 9 10 6 C 0.000000 7 H 1.086503 0.000000 8 H 1.084767 1.751842 0.000000 9 C 3.547418 4.472142 3.867341 0.000000 10 H 3.833028 4.636507 4.400806 1.074873 0.000000 11 H 4.424757 5.410287 4.568500 1.073367 1.824855 12 C 2.532145 3.448642 2.713712 1.315727 2.092742 13 H 2.875653 3.801211 2.628756 2.072747 3.042882 14 C 1.554058 2.161440 2.171228 2.506859 2.768266 15 H 2.161440 2.403637 2.537021 3.220111 3.549908 16 H 2.171228 2.537021 3.059061 2.642170 2.458640 11 12 13 14 15 11 H 0.000000 12 C 2.091155 0.000000 13 H 2.415632 1.077397 0.000000 14 C 3.486744 1.507698 2.195091 0.000000 15 H 4.118480 2.130726 2.507695 1.086503 0.000000 16 H 3.712451 2.139847 3.072567 1.084767 1.751842 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.3895761 2.3505429 1.8544609 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 219.6811642957 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.691405552 A.U. after 10 cycles Convg = 0.2494D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D+01 2.21D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.38D-01 1.26D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.05D-03 1.87D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.48D-05 9.72D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-07 7.63D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.07D-10 4.01D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-12 2.20D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.52D-15 1.48D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 55.75 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000152473 0.000433216 0.000092956 2 1 0.000083409 0.000107270 -0.000320242 3 1 0.000020578 0.000008080 0.000032866 4 6 0.000123141 -0.000419027 0.000087128 5 1 -0.000061003 -0.000093117 0.000311779 6 6 0.000023545 -0.000012002 -0.000053765 7 1 -0.000013843 -0.000029399 -0.000008082 8 1 0.000013100 0.000005021 -0.000039552 9 6 -0.000152581 0.000433178 -0.000092955 10 1 -0.000083435 0.000107249 0.000320242 11 1 -0.000020580 0.000008075 -0.000032866 12 6 -0.000123036 -0.000419057 -0.000087128 13 1 0.000061027 -0.000093101 -0.000311779 14 6 -0.000023542 -0.000012008 0.000053765 15 1 0.000013851 -0.000029396 0.000008082 16 1 -0.000013102 0.000005018 0.000039552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433216 RMS 0.000165399 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 Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 12.56942 # OF POINTS ALONG THE PATH = 40 # 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 2.025510 -1.043069 0.437345 2 1 0 1.899450 -1.088400 1.503870 3 1 0 2.578481 -1.846472 -0.010828 4 6 0 1.525480 -0.059967 -0.280073 5 1 0 1.667182 -0.052931 -1.348083 6 6 0 0.728169 1.095438 0.270052 7 1 0 1.203151 2.029684 -0.016764 8 1 0 0.711742 1.055921 1.354019 9 6 0 -2.025251 -1.043572 -0.437345 10 1 0 -1.899179 -1.088871 -1.503871 11 1 0 -2.578021 -1.847114 0.010827 12 6 0 -1.525465 -0.060347 0.280073 13 1 0 -1.667169 -0.053346 1.348083 14 6 0 -0.728442 1.095257 -0.270051 15 1 0 -1.203656 2.029384 0.016766 16 1 0 -0.712005 1.055744 -1.354018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074906 0.000000 3 H 1.073356 1.824848 0.000000 4 C 1.315753 2.092840 2.091149 0.000000 5 H 2.072806 3.042989 2.415679 1.077392 0.000000 6 C 2.506849 2.768276 3.486744 1.507748 2.195189 7 H 3.213145 3.538305 4.112925 2.130696 2.514958 8 H 2.640461 2.455853 3.710984 2.139540 3.073072 9 C 4.144122 4.378767 4.692644 3.687804 3.929997 10 H 4.378767 4.845213 4.780436 3.779499 3.717039 11 H 4.692644 4.780436 5.156547 4.485224 4.804943 12 C 3.687804 3.779499 4.485224 3.101939 3.583845 13 H 3.929997 3.717039 4.804943 3.583845 4.288031 14 C 3.557682 3.849801 4.433588 2.532747 2.866968 15 H 4.477094 4.643417 5.415495 3.449882 3.800074 16 H 3.886900 4.425447 4.588498 2.721123 2.624829 6 7 8 9 10 6 C 0.000000 7 H 1.086594 0.000000 8 H 1.084811 1.751783 0.000000 9 C 3.557682 4.477094 3.886900 0.000000 10 H 3.849801 4.643417 4.425447 1.074906 0.000000 11 H 4.433588 5.415495 4.588498 1.073356 1.824848 12 C 2.532747 3.449882 2.721123 1.315753 2.092840 13 H 2.866968 3.800074 2.624829 2.072806 3.042989 14 C 1.553521 2.160638 2.171009 2.506849 2.768276 15 H 2.160638 2.407041 2.530737 3.213145 3.538305 16 H 2.171009 2.530737 3.059497 2.640461 2.455853 11 12 13 14 15 11 H 0.000000 12 C 2.091149 0.000000 13 H 2.415679 1.077392 0.000000 14 C 3.486744 1.507748 2.195189 0.000000 15 H 4.112925 2.130696 2.514958 1.086594 0.000000 16 H 3.710984 2.139540 3.073072 1.084811 1.751783 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.4346059 2.3247986 1.8441593 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 219.5281109280 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.691470966 A.U. after 10 cycles Convg = 0.2504D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D+01 2.18D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-01 1.24D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.86D-03 1.86D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-05 9.48D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-07 7.61D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D-10 4.05D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-12 2.15D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.19D-15 1.50D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.80 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114797 0.000418179 0.000073475 2 1 0.000070045 0.000098261 -0.000329400 3 1 0.000017946 0.000008210 0.000032393 4 6 0.000132257 -0.000405922 0.000091799 5 1 -0.000051214 -0.000084630 0.000320178 6 6 0.000021871 -0.000007863 -0.000047718 7 1 -0.000014598 -0.000030308 -0.000005784 8 1 0.000012105 0.000004110 -0.000040531 9 6 -0.000114901 0.000418151 -0.000073474 10 1 -0.000070070 0.000098243 0.000329400 11 1 -0.000017948 0.000008206 -0.000032393 12 6 -0.000132155 -0.000405955 -0.000091799 13 1 0.000051235 -0.000084617 -0.000320178 14 6 -0.000021870 -0.000007869 0.000047718 15 1 0.000014606 -0.000030304 0.000005784 16 1 -0.000012106 0.000004107 0.000040531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418179 RMS 0.000161598 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 Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 12.88375 # OF POINTS ALONG THE PATH = 41 # 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 2.046069 -1.032832 0.446278 2 1 0 1.943599 -1.058201 1.516017 3 1 0 2.596189 -1.840282 0.001912 4 6 0 1.522212 -0.068136 -0.279139 5 1 0 1.640975 -0.080726 -1.349879 6 6 0 0.729333 1.092693 0.266131 7 1 0 1.204703 2.023967 -0.029880 8 1 0 0.718826 1.061139 1.350472 9 6 0 -2.045812 -1.033341 -0.446279 10 1 0 -1.943335 -1.058683 -1.516018 11 1 0 -2.595731 -1.840927 -0.001913 12 6 0 -1.522195 -0.068515 0.279139 13 1 0 -1.640955 -0.081135 1.349879 14 6 0 -0.729605 1.092511 -0.266130 15 1 0 -1.205207 2.023668 0.029881 16 1 0 -0.719090 1.060961 -1.350472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074935 0.000000 3 H 1.073344 1.824839 0.000000 4 C 1.315787 2.092936 2.091152 0.000000 5 H 2.072869 3.043090 2.415741 1.077380 0.000000 6 C 2.506811 2.768212 3.486732 1.507812 2.195334 7 H 3.206033 3.526404 4.107270 2.130689 2.522393 8 H 2.638912 2.453380 3.709629 2.139234 3.073453 9 C 4.188097 4.445967 4.732885 3.700048 3.913613 10 H 4.445967 4.929654 4.849978 3.810652 3.719044 11 H 4.732885 4.849978 5.191921 4.491892 4.781736 12 C 3.700048 3.810652 4.491892 3.095171 3.558018 13 H 3.913613 3.719044 4.781736 3.558018 4.249678 14 C 3.567769 3.866217 4.442300 2.533368 2.858435 15 H 4.481782 4.649891 5.420470 3.451079 3.799074 16 H 3.906198 4.449440 4.608386 2.728745 2.621709 6 7 8 9 10 6 C 0.000000 7 H 1.086679 0.000000 8 H 1.084851 1.751710 0.000000 9 C 3.567769 4.481782 3.906198 0.000000 10 H 3.866217 4.649891 4.449440 1.074935 0.000000 11 H 4.442300 5.420470 4.608386 1.073344 1.824839 12 C 2.533368 3.451079 2.728745 1.315787 2.092936 13 H 2.858435 3.799074 2.621709 2.072869 3.043090 14 C 1.552998 2.159855 2.170793 2.506811 2.768212 15 H 2.159855 2.410651 2.524347 3.206033 3.526404 16 H 2.170793 2.524347 3.059853 2.638912 2.453380 11 12 13 14 15 11 H 0.000000 12 C 2.091152 0.000000 13 H 2.415741 1.077380 0.000000 14 C 3.486732 1.507812 2.195334 0.000000 15 H 4.107270 2.130689 2.522393 1.086679 0.000000 16 H 3.709629 2.139234 3.073453 1.084851 1.751710 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.4822390 2.2995977 1.8338203 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 219.3800233794 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.691529139 A.U. after 10 cycles Convg = 0.2469D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D+01 2.15D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-01 1.22D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.67D-03 1.84D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-05 9.26D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-07 7.51D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-10 4.02D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.84D-15 1.51D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.85 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073638 0.000400039 0.000051688 2 1 0.000055452 0.000087913 -0.000336133 3 1 0.000015274 0.000008178 0.000031159 4 6 0.000142816 -0.000389779 0.000095901 5 1 -0.000040267 -0.000074887 0.000325943 6 6 0.000019653 -0.000003912 -0.000040258 7 1 -0.000015028 -0.000030502 -0.000003218 8 1 0.000010777 0.000002983 -0.000040650 9 6 -0.000073738 0.000400020 -0.000051688 10 1 -0.000055474 0.000087898 0.000336133 11 1 -0.000015276 0.000008175 -0.000031159 12 6 -0.000142718 -0.000389814 -0.000095902 13 1 0.000040285 -0.000074877 -0.000325943 14 6 -0.000019652 -0.000003917 0.000040258 15 1 0.000015035 -0.000030498 0.000003218 16 1 -0.000010778 0.000002981 0.000040650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400039 RMS 0.000157207 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 13.19808 # 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 2.066618 -1.022361 0.454840 2 1 0 1.987549 -1.027438 1.526874 3 1 0 2.614014 -1.833848 0.014509 4 6 0 1.519014 -0.076433 -0.277794 5 1 0 1.615002 -0.108956 -1.350377 6 6 0 0.730444 1.089830 0.262320 7 1 0 1.206189 2.018040 -0.042866 8 1 0 0.725704 1.066334 1.346942 9 6 0 -2.066363 -1.022875 -0.454840 10 1 0 -1.987293 -1.027932 -1.526875 11 1 0 -2.613558 -1.834498 -0.014510 12 6 0 -1.518995 -0.076811 0.277794 13 1 0 -1.614975 -0.109358 1.350377 14 6 0 -0.730715 1.089649 -0.262319 15 1 0 -1.206691 2.017740 0.042867 16 1 0 -0.725969 1.066155 -1.346941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074958 0.000000 3 H 1.073334 1.824830 0.000000 4 C 1.315827 2.093027 2.091165 0.000000 5 H 2.072938 3.043185 2.415821 1.077360 0.000000 6 C 2.506746 2.768075 3.486709 1.507892 2.195523 7 H 3.198763 3.514192 4.101500 2.130697 2.529985 8 H 2.637526 2.451227 3.708389 2.138931 3.073709 9 C 4.231909 4.512363 4.773248 3.712416 3.897394 10 H 4.512363 5.012460 4.919085 3.841841 3.721854 11 H 4.773248 4.919085 5.227653 4.498696 4.758440 12 C 3.712416 3.841841 4.498696 3.088395 3.531843 13 H 3.897394 3.721854 4.758440 3.531843 4.210323 14 C 3.577705 3.882297 4.450919 2.534022 2.850072 15 H 4.486255 4.656023 5.425248 3.452224 3.798146 16 H 3.925156 4.472709 4.628072 2.736518 2.619359 6 7 8 9 10 6 C 0.000000 7 H 1.086759 0.000000 8 H 1.084887 1.751621 0.000000 9 C 3.577705 4.486255 3.925156 0.000000 10 H 3.882297 4.656023 4.472709 1.074958 0.000000 11 H 4.450919 5.425248 4.628072 1.073334 1.824830 12 C 2.534022 3.452224 2.736518 1.315827 2.093027 13 H 2.850072 3.798146 2.619359 2.072938 3.043185 14 C 1.552492 2.159089 2.170580 2.506746 2.768075 15 H 2.159089 2.414402 2.517922 3.198763 3.514192 16 H 2.170580 2.517922 3.060124 2.637526 2.451227 11 12 13 14 15 11 H 0.000000 12 C 2.091165 0.000000 13 H 2.415821 1.077360 0.000000 14 C 3.486709 1.507892 2.195523 0.000000 15 H 4.101500 2.130697 2.529985 1.086759 0.000000 16 H 3.708389 2.138931 3.073709 1.084887 1.751621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.5327571 2.2747850 1.8233704 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 219.2352860912 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.691578893 A.U. after 10 cycles Convg = 0.2506D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D+01 2.12D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.99D-01 1.20D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.47D-03 1.82D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-05 9.05D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-07 7.38D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-10 3.96D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.51D-15 1.51D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.90 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027509 0.000378088 0.000027435 2 1 0.000039591 0.000076249 -0.000340080 3 1 0.000012410 0.000007867 0.000029063 4 6 0.000154719 -0.000370249 0.000099129 5 1 -0.000028250 -0.000063956 0.000328649 6 6 0.000016915 0.000000209 -0.000031396 7 1 -0.000015097 -0.000029873 -0.000000429 8 1 0.000009129 0.000001691 -0.000039833 9 6 -0.000027603 0.000378081 -0.000027434 10 1 -0.000039610 0.000076239 0.000340080 11 1 -0.000012412 0.000007864 -0.000029063 12 6 -0.000154627 -0.000370288 -0.000099130 13 1 0.000028265 -0.000063949 -0.000328649 14 6 -0.000016915 0.000000205 0.000031396 15 1 0.000015105 -0.000029869 0.000000429 16 1 -0.000009129 0.000001689 0.000039833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378088 RMS 0.000152257 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 13.51241 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001433 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 RxCoord 1 0.00000 0.00000 2 -0.00123 0.31438 3 -0.00465 0.62865 4 -0.00964 0.94291 5 -0.01551 1.25715 6 -0.02166 1.57137 7 -0.02767 1.88557 8 -0.03324 2.19971 9 -0.03821 2.51376 10 -0.04255 2.82769 11 -0.04629 3.14161 12 -0.04954 3.45566 13 -0.05239 3.76984 14 -0.05490 4.08410 15 -0.05712 4.39840 16 -0.05907 4.71271 17 -0.06079 5.02703 18 -0.06230 5.34135 19 -0.06363 5.65567 20 -0.06481 5.96999 21 -0.06584 6.28431 22 -0.06674 6.59864 23 -0.06754 6.91298 24 -0.06823 7.22732 25 -0.06883 7.54168 26 -0.06936 7.85603 27 -0.06980 8.17037 28 -0.07018 8.48469 29 -0.07050 8.79897 30 -0.07077 9.11320 31 -0.07099 9.42734 32 -0.07117 9.74141 33 -0.07132 10.05543 34 -0.07145 10.36948 35 -0.07156 10.68361 36 -0.07167 10.99784 37 -0.07176 11.31212 38 -0.07185 11.62644 39 -0.07193 11.94076 40 -0.07201 12.25509 41 -0.07208 12.56942 42 -0.07215 12.88375 43 -0.07221 13.19808 44 -0.07226 13.51241 -------------------------------------------------------------------------- Total number of points: 43 Total number of gradient calculations: 44 Total number of Hessian calculations: 44 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.066618 -1.022361 0.454840 2 1 0 1.987549 -1.027438 1.526874 3 1 0 2.614014 -1.833848 0.014509 4 6 0 1.519014 -0.076433 -0.277794 5 1 0 1.615002 -0.108956 -1.350377 6 6 0 0.730444 1.089830 0.262320 7 1 0 1.206189 2.018040 -0.042866 8 1 0 0.725704 1.066334 1.346942 9 6 0 -2.066363 -1.022875 -0.454840 10 1 0 -1.987293 -1.027932 -1.526875 11 1 0 -2.613558 -1.834498 -0.014510 12 6 0 -1.518995 -0.076811 0.277794 13 1 0 -1.614975 -0.109358 1.350377 14 6 0 -0.730715 1.089649 -0.262319 15 1 0 -1.206691 2.017740 0.042867 16 1 0 -0.725969 1.066155 -1.346941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074958 0.000000 3 H 1.073334 1.824830 0.000000 4 C 1.315827 2.093027 2.091165 0.000000 5 H 2.072938 3.043185 2.415821 1.077360 0.000000 6 C 2.506746 2.768075 3.486709 1.507892 2.195523 7 H 3.198763 3.514192 4.101500 2.130697 2.529985 8 H 2.637526 2.451227 3.708389 2.138931 3.073709 9 C 4.231909 4.512363 4.773248 3.712416 3.897394 10 H 4.512363 5.012460 4.919085 3.841841 3.721854 11 H 4.773248 4.919085 5.227653 4.498696 4.758440 12 C 3.712416 3.841841 4.498696 3.088395 3.531843 13 H 3.897394 3.721854 4.758440 3.531843 4.210323 14 C 3.577705 3.882297 4.450919 2.534022 2.850072 15 H 4.486255 4.656023 5.425248 3.452224 3.798146 16 H 3.925156 4.472709 4.628072 2.736518 2.619359 6 7 8 9 10 6 C 0.000000 7 H 1.086759 0.000000 8 H 1.084887 1.751621 0.000000 9 C 3.577705 4.486255 3.925156 0.000000 10 H 3.882297 4.656023 4.472709 1.074958 0.000000 11 H 4.450919 5.425248 4.628072 1.073334 1.824830 12 C 2.534022 3.452224 2.736518 1.315827 2.093027 13 H 2.850072 3.798146 2.619359 2.072938 3.043185 14 C 1.552492 2.159089 2.170580 2.506746 2.768075 15 H 2.159089 2.414402 2.517922 3.198763 3.514192 16 H 2.170580 2.517922 3.060124 2.637526 2.451227 11 12 13 14 15 11 H 0.000000 12 C 2.091165 0.000000 13 H 2.415821 1.077360 0.000000 14 C 3.486709 1.507892 2.195523 0.000000 15 H 4.101500 2.130697 2.529985 1.086759 0.000000 16 H 3.708389 2.138931 3.073709 1.084887 1.751621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.5327571 2.2747850 1.8233704 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16956 -11.16933 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59509 -0.55594 -0.51982 -0.50200 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19226 0.19375 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35859 0.36338 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43688 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84927 0.89772 0.93256 Alpha virt. eigenvalues -- 0.94328 0.95039 1.01877 1.02722 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46271 1.48948 1.62490 1.62996 1.66645 Alpha virt. eigenvalues -- 1.71653 1.77846 1.97616 2.18223 2.27659 Alpha virt. eigenvalues -- 2.48300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.185863 0.399826 0.396277 0.548312 -0.040426 -0.078620 2 H 0.399826 0.471516 -0.021811 -0.054759 0.002328 -0.002003 3 H 0.396277 -0.021811 0.467699 -0.051179 -0.002170 0.002621 4 C 0.548312 -0.054759 -0.051179 5.267895 0.398271 0.268843 5 H -0.040426 0.002328 -0.002170 0.398271 0.462423 -0.041344 6 C -0.078620 -0.002003 0.002621 0.268843 -0.041344 5.459646 7 H 0.000915 0.000067 -0.000063 -0.048455 -0.000441 0.387636 8 H 0.001887 0.002350 0.000054 -0.049950 0.002264 0.391173 9 C -0.000011 0.000002 0.000009 0.000818 0.000025 0.000742 10 H 0.000002 0.000000 0.000000 0.000060 0.000032 -0.000006 11 H 0.000009 0.000000 0.000000 0.000007 0.000000 -0.000071 12 C 0.000818 0.000060 0.000007 0.001075 0.000144 -0.091708 13 H 0.000025 0.000032 0.000000 0.000144 0.000013 -0.000211 14 C 0.000742 -0.000006 -0.000071 -0.091708 -0.000211 0.246645 15 H -0.000048 0.000000 0.000001 0.003914 -0.000032 -0.044728 16 H 0.000118 0.000006 0.000000 -0.001501 0.001932 -0.041275 7 8 9 10 11 12 1 C 0.000915 0.001887 -0.000011 0.000002 0.000009 0.000818 2 H 0.000067 0.002350 0.000002 0.000000 0.000000 0.000060 3 H -0.000063 0.000054 0.000009 0.000000 0.000000 0.000007 4 C -0.048455 -0.049950 0.000818 0.000060 0.000007 0.001075 5 H -0.000441 0.002264 0.000025 0.000032 0.000000 0.000144 6 C 0.387636 0.391173 0.000742 -0.000006 -0.000071 -0.091708 7 H 0.504488 -0.023300 -0.000048 0.000000 0.000001 0.003914 8 H -0.023300 0.500306 0.000118 0.000006 0.000000 -0.001501 9 C -0.000048 0.000118 5.185863 0.399826 0.396277 0.548312 10 H 0.000000 0.000006 0.399826 0.471516 -0.021811 -0.054759 11 H 0.000001 0.000000 0.396277 -0.021811 0.467699 -0.051179 12 C 0.003914 -0.001501 0.548312 -0.054759 -0.051179 5.267895 13 H -0.000032 0.001932 -0.040426 0.002328 -0.002170 0.398271 14 C -0.044728 -0.041275 -0.078620 -0.002003 0.002621 0.268843 15 H -0.001539 -0.000989 0.000915 0.000067 -0.000063 -0.048455 16 H -0.000989 0.002894 0.001887 0.002350 0.000054 -0.049950 13 14 15 16 1 C 0.000025 0.000742 -0.000048 0.000118 2 H 0.000032 -0.000006 0.000000 0.000006 3 H 0.000000 -0.000071 0.000001 0.000000 4 C 0.000144 -0.091708 0.003914 -0.001501 5 H 0.000013 -0.000211 -0.000032 0.001932 6 C -0.000211 0.246645 -0.044728 -0.041275 7 H -0.000032 -0.044728 -0.001539 -0.000989 8 H 0.001932 -0.041275 -0.000989 0.002894 9 C -0.040426 -0.078620 0.000915 0.001887 10 H 0.002328 -0.002003 0.000067 0.002350 11 H -0.002170 0.002621 -0.000063 0.000054 12 C 0.398271 0.268843 -0.048455 -0.049950 13 H 0.462423 -0.041344 -0.000441 0.002264 14 C -0.041344 5.459646 0.387636 0.391173 15 H -0.000441 0.387636 0.504488 -0.023300 16 H 0.002264 0.391173 -0.023300 0.500306 Mulliken atomic charges: 1 1 C -0.415689 2 H 0.202392 3 H 0.208625 4 C -0.191789 5 H 0.217192 6 C -0.457340 7 H 0.222575 8 H 0.214033 9 C -0.415689 10 H 0.202392 11 H 0.208625 12 C -0.191789 13 H 0.217192 14 C -0.457340 15 H 0.222575 16 H 0.214033 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004672 4 C 0.025403 6 C -0.020731 9 C -0.004672 12 C 0.025403 14 C -0.020731 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.129369 2 H 0.035323 3 H 0.033175 4 C 0.010918 5 H 0.012441 6 C 0.098515 7 H -0.041564 8 H -0.019438 9 C -0.129369 10 H 0.035323 11 H 0.033175 12 C 0.010918 13 H 0.012441 14 C 0.098515 15 H -0.041564 16 H -0.019438 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.060871 2 H 0.000000 3 H 0.000000 4 C 0.023359 5 H 0.000000 6 C 0.037512 7 H 0.000000 8 H 0.000000 9 C -0.060871 10 H 0.000000 11 H 0.000000 12 C 0.023359 13 H 0.000000 14 C 0.037512 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 723.7046 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3631 Z= 0.0000 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9477 YY= -38.1943 ZZ= -36.3209 XY= -0.0005 XZ= -0.5883 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1268 YY= 0.6267 ZZ= 2.5001 XY= -0.0005 XZ= -0.5883 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0029 YYY= 0.6045 ZZZ= 0.0000 XYY= -0.0020 XXY= -7.6819 XXZ= 0.0002 XZZ= 0.0001 YZZ= -1.1671 YYZ= -0.0002 XYZ= -0.9347 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.1947 YYYY= -258.7905 ZZZZ= -99.8207 XXXY= -0.0354 XXXZ= -38.0106 YYYX= -0.0170 YYYZ= -0.0043 ZZZX= -28.6764 ZZZY= -0.0036 XXYY= -131.7680 XXZZ= -117.7564 YYZZ= -63.0242 XXYZ= -0.0019 YYXZ= -11.5307 ZZXY= -0.0068 N-N= 2.192352860912D+02 E-N=-9.767318539443D+02 KE= 2.312753286897D+02 Exact polarizability: 49.840 -0.002 62.044 6.370 0.001 55.822 Approx polarizability: 36.613 -0.002 52.553 4.474 0.001 52.013 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027509 0.000378088 0.000027435 2 1 0.000039591 0.000076249 -0.000340080 3 1 0.000012410 0.000007867 0.000029063 4 6 0.000154719 -0.000370249 0.000099129 5 1 -0.000028250 -0.000063956 0.000328649 6 6 0.000016915 0.000000209 -0.000031396 7 1 -0.000015097 -0.000029873 -0.000000429 8 1 0.000009129 0.000001691 -0.000039833 9 6 -0.000027603 0.000378081 -0.000027434 10 1 -0.000039610 0.000076239 0.000340080 11 1 -0.000012412 0.000007864 -0.000029063 12 6 -0.000154627 -0.000370288 -0.000099130 13 1 0.000028265 -0.000063949 -0.000328649 14 6 -0.000016915 0.000000205 0.000031396 15 1 0.000015105 -0.000029869 0.000000429 16 1 -0.000009129 0.000001689 0.000039833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378088 RMS 0.000152257 This type of calculation cannot be archived. THE PROMISED LAND ALWAYS LIES ON THE OTHER SIDE OF A WILDERNESS. -- HAVELOCK ELLIS Job cpu time: 0 days 0 hours 16 minutes 1.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 5 14:45:09 2013.