Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5524. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 18-Mar-2015 ****************************************** Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=100,calcall) hf/3-21g geom=connectivity integ ral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,75=-5,140=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=1,13=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(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,75=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 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=1,13=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; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.41256 0.00119 0.27761 H 1.80419 0.00145 1.27966 C 0.97592 1.20695 -0.25668 H 1.29887 2.12678 0.19871 H 0.82171 1.27898 -1.31736 C 0.97808 -1.20537 -0.25686 H 0.82397 -1.27734 -1.31755 H 1.30263 -2.12468 0.19844 C -1.41249 -0.0012 -0.27759 H -1.80477 -0.0016 -1.27938 C -0.97806 1.20538 0.25668 H -1.3025 2.12459 -0.19889 H -0.82395 1.27763 1.31735 C -0.97592 -1.207 0.25684 H -0.82165 -1.27871 1.31752 H -1.299 -2.12684 -0.19845 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 = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412559 0.001190 0.277614 2 1 0 1.804185 0.001451 1.279657 3 6 0 0.975921 1.206950 -0.256683 4 1 0 1.298869 2.126783 0.198709 5 1 0 0.821712 1.278978 -1.317359 6 6 0 0.978076 -1.205369 -0.256857 7 1 0 0.823972 -1.277340 -1.317545 8 1 0 1.302631 -2.124683 0.198439 9 6 0 -1.412491 -0.001199 -0.277594 10 1 0 -1.804772 -0.001599 -1.279383 11 6 0 -0.978063 1.205385 0.256676 12 1 0 -1.302497 2.124593 -0.198886 13 1 0 -0.823955 1.277630 1.317347 14 6 0 -0.975917 -1.207002 0.256836 15 1 0 -0.821650 -1.278706 1.317519 16 1 0 -1.299001 -2.126840 -0.198446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075854 0.000000 3 C 1.389239 2.121224 0.000000 4 H 2.130094 2.437382 1.075997 0.000000 5 H 2.127388 3.056439 1.074244 1.801364 0.000000 6 C 1.389323 2.121260 2.412320 3.378415 2.705752 7 H 2.127347 3.056400 2.705589 3.756675 2.556319 8 H 2.130185 2.437423 3.378410 4.251468 3.756839 9 C 2.879091 3.573799 2.676672 3.479460 2.776981 10 H 3.574278 4.424168 3.199806 4.043186 2.922283 11 C 2.676863 3.199508 2.020295 2.456981 2.392110 12 H 3.479572 4.042931 2.456948 2.631575 2.545252 13 H 2.777109 2.921844 2.392095 2.545347 3.106428 14 C 2.676748 3.199295 3.146512 4.036354 3.448138 15 H 2.776909 2.921514 3.447878 4.164816 4.023055 16 H 3.479612 4.042793 4.036437 4.999997 4.165212 6 7 8 9 10 6 C 0.000000 7 H 1.074238 0.000000 8 H 1.075997 1.801476 0.000000 9 C 2.676801 2.777012 3.479609 0.000000 10 H 3.199822 2.922201 4.043191 1.075855 0.000000 11 C 3.146733 3.448104 4.036621 1.389250 2.121257 12 H 4.036461 4.164902 5.000090 2.130090 2.437303 13 H 3.448292 4.023206 4.165339 2.127349 3.056376 14 C 2.020390 2.392326 2.457098 1.389306 2.121311 15 H 2.392290 3.106708 2.545699 2.127324 3.056375 16 H 2.457153 2.545790 2.631731 2.130140 2.437392 11 12 13 14 15 11 C 0.000000 12 H 1.075982 0.000000 13 H 1.074240 1.801474 0.000000 14 C 2.412388 3.378440 2.705766 0.000000 15 H 2.705654 3.756746 2.556337 1.074239 0.000000 16 H 3.378441 4.251434 3.756822 1.075996 1.801484 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): 4.5906997 4.0338127 2.4716611 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7600987069 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724523. 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. SCF Done: E(RHF) = -231.619322437 A.U. after 11 cycles NFock= 11 Conv=0.32D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.89D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 301 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03224 -0.95523 -0.87203 Alpha occ. eigenvalues -- -0.76461 -0.74764 -0.65470 -0.63081 -0.60684 Alpha occ. eigenvalues -- -0.57222 -0.52886 -0.50794 -0.50755 -0.50297 Alpha occ. eigenvalues -- -0.47899 -0.33714 -0.28104 Alpha virt. eigenvalues -- 0.14412 0.20681 0.28001 0.28799 0.30970 Alpha virt. eigenvalues -- 0.32786 0.33097 0.34112 0.37755 0.38024 Alpha virt. eigenvalues -- 0.38456 0.38822 0.41869 0.53027 0.53982 Alpha virt. eigenvalues -- 0.57308 0.57355 0.88000 0.88843 0.89372 Alpha virt. eigenvalues -- 0.93602 0.97945 0.98263 1.06957 1.07131 Alpha virt. eigenvalues -- 1.07492 1.09166 1.12133 1.14696 1.20027 Alpha virt. eigenvalues -- 1.26120 1.28950 1.29577 1.31543 1.33175 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40629 1.41957 1.43379 Alpha virt. eigenvalues -- 1.45970 1.48845 1.61268 1.62730 1.67687 Alpha virt. eigenvalues -- 1.77725 1.95848 2.00056 2.28247 2.30806 Alpha virt. eigenvalues -- 2.75408 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303717 0.407697 0.438471 -0.044487 -0.049702 0.438440 2 H 0.407697 0.468756 -0.042387 -0.002380 0.002274 -0.042385 3 C 0.438471 -0.042387 5.373219 0.387637 0.397077 -0.112868 4 H -0.044487 -0.002380 0.387637 0.471801 -0.024091 0.003387 5 H -0.049702 0.002274 0.397077 -0.024091 0.474399 0.000551 6 C 0.438440 -0.042385 -0.112868 0.003387 0.000551 5.373123 7 H -0.049718 0.002274 0.000554 -0.000042 0.001854 0.397071 8 H -0.044480 -0.002378 0.003387 -0.000062 -0.000042 0.387633 9 C -0.052659 0.000010 -0.055824 0.001085 -0.006388 -0.055799 10 H 0.000010 0.000004 0.000217 -0.000016 0.000397 0.000216 11 C -0.055810 0.000218 0.093292 -0.010556 -0.021013 -0.018448 12 H 0.001085 -0.000016 -0.010553 -0.000292 -0.000563 0.000187 13 H -0.006390 0.000398 -0.021015 -0.000564 0.000959 0.000460 14 C -0.055819 0.000217 -0.018456 0.000187 0.000461 0.093364 15 H -0.006391 0.000398 0.000461 -0.000011 -0.000005 -0.021007 16 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010550 7 8 9 10 11 12 1 C -0.049718 -0.044480 -0.052659 0.000010 -0.055810 0.001085 2 H 0.002274 -0.002378 0.000010 0.000004 0.000218 -0.000016 3 C 0.000554 0.003387 -0.055824 0.000217 0.093292 -0.010553 4 H -0.000042 -0.000062 0.001085 -0.000016 -0.010556 -0.000292 5 H 0.001854 -0.000042 -0.006388 0.000397 -0.021013 -0.000563 6 C 0.397071 0.387633 -0.055799 0.000216 -0.018448 0.000187 7 H 0.474390 -0.024078 -0.006384 0.000397 0.000461 -0.000011 8 H -0.024078 0.471774 0.001084 -0.000016 0.000187 0.000000 9 C -0.006384 0.001084 5.303781 0.407695 0.438437 -0.044493 10 H 0.000397 -0.000016 0.407695 0.468696 -0.042374 -0.002379 11 C 0.000461 0.000187 0.438437 -0.042374 5.373205 0.387639 12 H -0.000011 0.000000 -0.044493 -0.002379 0.387639 0.471776 13 H -0.000005 -0.000011 -0.049716 0.002273 0.397091 -0.024076 14 C -0.020999 -0.010554 0.438424 -0.042366 -0.112842 0.003386 15 H 0.000959 -0.000563 -0.049729 0.002274 0.000557 -0.000042 16 H -0.000562 -0.000292 -0.044486 -0.002378 0.003386 -0.000062 13 14 15 16 1 C -0.006390 -0.055819 -0.006391 0.001084 2 H 0.000398 0.000217 0.000398 -0.000016 3 C -0.021015 -0.018456 0.000461 0.000187 4 H -0.000564 0.000187 -0.000011 0.000000 5 H 0.000959 0.000461 -0.000005 -0.000011 6 C 0.000460 0.093364 -0.021007 -0.010550 7 H -0.000005 -0.020999 0.000959 -0.000562 8 H -0.000011 -0.010554 -0.000563 -0.000292 9 C -0.049716 0.438424 -0.049729 -0.044486 10 H 0.002273 -0.042366 0.002274 -0.002378 11 C 0.397091 -0.112842 0.000557 0.003386 12 H -0.024076 0.003386 -0.000042 -0.000062 13 H 0.474369 0.000556 0.001854 -0.000042 14 C 0.000556 5.373128 0.397086 0.387636 15 H 0.001854 0.397086 0.474395 -0.024077 16 H -0.000042 0.387636 -0.024077 0.471778 Mulliken charges: 1 1 C -0.225047 2 H 0.207318 3 C -0.433397 4 H 0.218406 5 H 0.223842 6 C -0.433376 7 H 0.223841 8 H 0.218412 9 C -0.225037 10 H 0.207351 11 C -0.433429 12 H 0.218415 13 H 0.223860 14 C -0.433407 15 H 0.223841 16 H 0.218407 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017728 3 C 0.008851 6 C 0.008877 9 C -0.017685 11 C 0.008845 14 C 0.008841 APT charges: 1 1 C -0.373579 2 H 0.467388 3 C -0.980396 4 H 0.531871 5 H 0.401592 6 C -0.980307 7 H 0.401515 8 H 0.531904 9 C -0.373822 10 H 0.467638 11 C -0.980280 12 H 0.531836 13 H 0.401568 14 C -0.980345 15 H 0.401525 16 H 0.531892 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.093809 3 C -0.046933 6 C -0.046888 9 C 0.093816 11 C -0.046875 14 C -0.046928 Electronic spatial extent (au): = 569.8851 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0008 Y= 0.0000 Z= -0.0001 Tot= 0.0008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3744 YY= -35.6423 ZZ= -36.8766 XY= -0.0078 XZ= 2.0259 YZ= 0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4100 YY= 3.3221 ZZ= 2.0879 XY= -0.0078 XZ= 2.0259 YZ= 0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0083 YYY= 0.0002 ZZZ= 0.0012 XYY= 0.0002 XXY= -0.0021 XXZ= -0.0031 XZZ= -0.0006 YZZ= 0.0010 YYZ= -0.0009 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6348 YYYY= -308.2329 ZZZZ= -86.4932 XXXY= -0.0523 XXXZ= 13.2413 YYYX= -0.0160 YYYZ= 0.0082 ZZZX= 2.6540 ZZZY= 0.0024 XXYY= -111.4848 XXZZ= -73.4604 YYZZ= -68.8226 XXYZ= 0.0040 YYXZ= 4.0248 ZZXY= -0.0024 N-N= 2.317600987069D+02 E-N=-1.001860990325D+03 KE= 2.312267123831D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.873 -0.007 69.187 7.400 0.007 45.875 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 -0.000054183 -0.000057467 -0.000002086 2 1 0.000011422 0.000003182 -0.000006890 3 6 0.000033208 0.000068255 -0.000021684 4 1 -0.000002374 0.000000978 0.000007929 5 1 0.000001917 -0.000027005 -0.000000462 6 6 0.000009465 0.000020564 0.000023516 7 1 -0.000005024 0.000002944 -0.000001376 8 1 -0.000001439 0.000000255 -0.000002615 9 6 -0.000016093 -0.000031578 0.000012495 10 1 0.000025696 -0.000001874 -0.000003954 11 6 0.000006150 0.000003499 0.000005600 12 1 -0.000012187 0.000010398 0.000006080 13 1 0.000002246 -0.000008027 -0.000000826 14 6 -0.000011942 0.000018230 -0.000020367 15 1 0.000011523 0.000000179 -0.000000322 16 1 0.000001615 -0.000002534 0.000004963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068255 RMS 0.000019455 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3144 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412558 -0.005749 0.277613 2 1 0 1.804180 -0.001429 1.279656 3 6 0 0.953137 1.210418 -0.253462 4 1 0 1.298960 2.125671 0.196537 5 1 0 0.832238 1.281387 -1.320160 6 6 0 1.000842 -1.201859 -0.260079 7 1 0 0.813436 -1.274951 -1.314745 8 1 0 1.302529 -2.125794 0.200612 9 6 0 -1.412492 -0.008139 -0.277592 10 1 0 -1.804779 -0.004475 -1.279379 11 6 0 -0.955297 1.208890 0.253456 12 1 0 -1.302585 2.123480 -0.196722 13 1 0 -0.834514 1.280022 1.320153 14 6 0 -0.998701 -1.203532 0.260059 15 1 0 -0.811119 -1.276300 1.314717 16 1 0 -1.298917 -2.127953 -0.200613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075861 0.000000 3 C 1.404339 2.131501 0.000000 4 H 2.135984 2.439866 1.076931 0.000000 5 H 2.132221 3.057668 1.075871 1.797502 0.000000 6 C 1.374519 2.111201 2.412758 3.371918 2.705312 7 H 2.122598 3.055217 2.706085 3.752857 2.556413 8 H 2.124294 2.434937 3.385050 4.251468 3.760692 9 C 2.879090 3.573799 2.661139 3.482802 2.790813 10 H 3.574281 4.424168 3.183485 4.043396 2.934104 11 C 2.661328 3.183185 1.974611 2.434214 2.382604 12 H 3.482902 4.043132 2.434170 2.631101 2.555132 13 H 2.790955 2.933677 2.382605 2.555259 3.122389 14 C 2.692426 3.215707 3.146510 4.045599 3.467600 15 H 2.763082 2.909692 3.428636 4.156460 4.023053 16 H 3.476283 4.042587 4.027314 5.000001 4.173584 6 7 8 9 10 6 C 0.000000 7 H 1.073678 0.000000 8 H 1.075596 1.805396 0.000000 9 C 2.692481 2.763196 3.476274 0.000000 10 H 3.216242 2.910397 4.042986 1.075863 0.000000 11 C 3.146730 3.428868 4.027492 1.404350 2.131540 12 H 4.045698 4.156543 5.000082 2.135982 2.439783 13 H 3.467766 4.023222 4.173717 2.132183 3.057600 14 C 2.066088 2.401863 2.479871 1.374502 2.111248 15 H 2.401817 3.090833 2.535819 2.122576 3.055198 16 H 2.479935 2.535929 2.632206 2.124250 2.434911 11 12 13 14 15 11 C 0.000000 12 H 1.076914 0.000000 13 H 1.075867 1.797615 0.000000 14 C 2.412821 3.371943 2.705328 0.000000 15 H 2.706146 3.752930 2.556434 1.073679 0.000000 16 H 3.385081 4.251437 3.760678 1.075594 1.805405 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): 4.5906136 4.0329780 2.4713342 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7589971117 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-5524.chk" B after Tr= -0.000012 -0.000007 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724551. 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. SCF Done: E(RHF) = -231.620549480 A.U. after 10 cycles NFock= 10 Conv=0.78D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4701003. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.89D-02 1.22D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.83D-03 2.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-05 1.74D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-07 1.17D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-09 7.22D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.36D-12 4.29D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.81D-14 2.52D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 298 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000008049 -0.003613470 0.000348390 2 1 0.000061328 -0.000130306 -0.000021809 3 6 -0.012649998 0.002396008 0.001523019 4 1 -0.000006573 -0.000192535 -0.000158115 5 1 0.000401056 0.000040529 0.000252219 6 6 0.012561291 0.001259611 -0.002171054 7 1 -0.000497480 0.000162420 0.000495560 8 1 0.000057318 0.000090421 0.000008145 9 6 -0.000073353 -0.003588287 -0.000338346 10 1 -0.000024323 -0.000135288 0.000011084 11 6 0.012685902 0.002351847 -0.001538018 12 1 -0.000007214 -0.000182952 0.000171652 13 1 -0.000397963 0.000058887 -0.000253779 14 6 -0.012564691 0.001235339 0.002174484 15 1 0.000504209 0.000160473 -0.000497723 16 1 -0.000057559 0.000087303 -0.000005709 ------------------------------------------------------------------- Cartesian Forces: Max 0.012685902 RMS 0.003799631 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006100 at pt 1 Maximum DWI gradient std dev = 0.024471027 at pt 21 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 = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 0.31435 # 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 1.412477 -0.012290 0.278062 2 1 0 1.805922 -0.004094 1.279329 3 6 0 0.930250 1.214310 -0.250127 4 1 0 1.299461 2.124354 0.193896 5 1 0 0.840236 1.283198 -1.321188 6 6 0 1.023630 -1.199150 -0.263436 7 1 0 0.802018 -1.272240 -1.310579 8 1 0 1.304954 -2.126690 0.201661 9 6 0 -1.412470 -0.014682 -0.278032 10 1 0 -1.806078 -0.007170 -1.279238 11 6 0 -0.932370 1.212771 0.250111 12 1 0 -1.303143 2.122155 -0.193971 13 1 0 -0.842467 1.281882 1.321167 14 6 0 -1.021509 -1.200868 0.263423 15 1 0 -0.799696 -1.273589 1.310548 16 1 0 -1.301301 -2.128884 -0.201651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075826 0.000000 3 C 1.419885 2.142555 0.000000 4 H 2.141286 2.442326 1.077801 0.000000 5 H 2.136201 3.058163 1.077043 1.792739 0.000000 6 C 1.361272 2.102443 2.415302 3.366143 2.704538 7 H 2.117526 3.053464 2.706276 3.748033 2.555746 8 H 2.118510 2.432643 3.392166 4.251055 3.763293 9 C 2.879161 3.575406 2.645663 3.486081 2.801312 10 H 3.575515 4.426378 3.168371 4.044489 2.944450 11 C 2.645726 3.168327 1.928625 2.411476 2.369826 12 H 3.486153 4.044482 2.411510 2.631349 2.562916 13 H 2.801378 2.944393 2.369822 2.562880 3.132655 14 C 2.708731 3.233992 3.147409 4.055717 3.485351 15 H 2.747838 2.898593 3.408528 4.147215 4.019027 16 H 3.474865 4.045104 4.019840 5.001046 4.181130 6 7 8 9 10 6 C 0.000000 7 H 1.072829 0.000000 8 H 1.075076 1.808286 0.000000 9 C 2.708830 2.748010 3.474921 0.000000 10 H 3.234180 2.898888 4.045238 1.075824 0.000000 11 C 3.147544 3.408685 4.019946 1.419884 2.142552 12 H 4.055831 4.147340 5.001138 2.141282 2.442288 13 H 3.485514 4.019198 4.181277 2.136215 3.058154 14 C 2.111914 2.409943 2.504675 1.361272 2.102443 15 H 2.409873 3.071774 2.527244 2.117528 3.053460 16 H 2.504701 2.527352 2.637277 2.118501 2.432625 11 12 13 14 15 11 C 0.000000 12 H 1.077803 0.000000 13 H 1.077042 1.792742 0.000000 14 C 2.415321 3.366156 2.704612 0.000000 15 H 2.706311 3.748081 2.555851 1.072828 0.000000 16 H 3.392176 4.251046 3.763353 1.075077 1.808282 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): 4.5882941 4.0306813 2.4695389 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7440990995 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-5524.chk" B after Tr= 0.000010 -0.000015 -0.000002 Rot= 1.000000 0.000000 -0.000046 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. 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. SCF Done: E(RHF) = -231.623971480 A.U. after 10 cycles NFock= 10 Conv=0.73D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700961. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.68D-02 1.15D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.64D-03 2.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-05 1.59D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-07 1.10D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-09 6.49D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.87D-12 3.64D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-14 2.22D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 298 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000008941 -0.005626760 0.000699320 2 1 0.000164549 -0.000213101 -0.000035823 3 6 -0.022894726 0.003803158 0.003338044 4 1 -0.000086186 -0.000252171 -0.000249852 5 1 0.000530959 0.000134132 0.000223619 6 6 0.022692643 0.001889862 -0.003947358 7 1 -0.000830177 0.000255016 0.000676828 8 1 0.000351308 0.000020057 -0.000004424 9 6 -0.000005876 -0.005629991 -0.000700150 10 1 -0.000159911 -0.000213966 0.000033055 11 6 0.022895593 0.003832612 -0.003339417 12 1 0.000088433 -0.000253486 0.000250865 13 1 -0.000530450 0.000132029 -0.000223250 14 6 -0.022703040 0.001846670 0.003950970 15 1 0.000827655 0.000256536 -0.000676760 16 1 -0.000349714 0.000019404 0.000004334 ------------------------------------------------------------------- Cartesian Forces: Max 0.022895593 RMS 0.006825960 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000017086 at pt 18 Maximum DWI gradient std dev = 0.017203951 at pt 24 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 0.62859 # 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 1.412413 -0.017867 0.278752 2 1 0 1.808417 -0.006245 1.278921 3 6 0 0.907168 1.217966 -0.246480 4 1 0 1.298326 2.122821 0.191554 5 1 0 0.845518 1.284863 -1.320901 6 6 0 1.046573 -1.197201 -0.267130 7 1 0 0.791750 -1.269647 -1.305989 8 1 0 1.310804 -2.127517 0.201553 9 6 0 -1.412400 -0.020261 -0.278723 10 1 0 -1.808534 -0.009329 -1.278848 11 6 0 -0.909288 1.216459 0.246464 12 1 0 -1.301992 2.120619 -0.191623 13 1 0 -0.847746 1.283525 1.320880 14 6 0 -1.044462 -1.198961 0.267120 15 1 0 -0.789454 -1.270979 1.305962 16 1 0 -1.307135 -2.129726 -0.201546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075776 0.000000 3 C 1.434721 2.153554 0.000000 4 H 2.145498 2.444480 1.078722 0.000000 5 H 2.139478 3.058303 1.078266 1.787380 0.000000 6 C 1.350057 2.095007 2.419275 3.360999 2.703979 7 H 2.112718 3.051484 2.706307 3.742738 2.555120 8 H 2.113506 2.430666 3.399399 4.250368 3.765461 9 C 2.879297 3.577725 2.629570 3.487406 2.808501 10 H 3.577805 4.429958 3.153898 4.044839 2.953082 11 C 2.629620 3.153870 1.882155 2.387063 2.353860 12 H 3.487458 4.044836 2.387085 2.628399 2.566233 13 H 2.808553 2.953044 2.353856 2.566208 3.137858 14 C 2.726050 3.253495 3.148678 4.065538 3.501887 15 H 2.733801 2.889501 3.388723 4.137464 4.013212 16 H 3.476575 4.050632 4.014000 5.002710 4.188829 6 7 8 9 10 6 C 0.000000 7 H 1.072106 0.000000 8 H 1.074695 1.810536 0.000000 9 C 2.726146 2.733956 3.476641 0.000000 10 H 3.253652 2.889743 4.050750 1.075775 0.000000 11 C 3.148797 3.388858 4.014100 1.434719 2.153550 12 H 4.065635 4.137568 5.002794 2.145494 2.444447 13 H 3.502031 4.013362 4.188967 2.139492 3.058296 14 C 2.158206 2.418955 2.532546 1.350057 2.095005 15 H 2.418895 3.053276 2.522788 2.112719 3.051480 16 H 2.532557 2.522865 2.648792 2.113499 2.430651 11 12 13 14 15 11 C 0.000000 12 H 1.078722 0.000000 13 H 1.078266 1.787382 0.000000 14 C 2.419287 3.361008 2.704042 0.000000 15 H 2.706334 3.742779 2.555212 1.072105 0.000000 16 H 3.399404 4.250360 3.765515 1.074695 1.810531 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): 4.5849343 4.0266227 2.4666524 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7214329421 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-5524.chk" B after Tr= 0.000001 -0.000011 0.000000 Rot= 1.000000 0.000000 -0.000070 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724465. 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. SCF Done: E(RHF) = -231.628964520 A.U. after 11 cycles NFock= 11 Conv=0.35D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700885. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.41D-02 1.06D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-03 2.00D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-05 1.39D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-07 1.02D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-09 6.28D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.46D-12 3.87D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-14 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 298 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000095056 -0.006006439 0.001171024 2 1 0.000315697 -0.000202005 -0.000059549 3 6 -0.029365798 0.004470984 0.004755767 4 1 -0.000286909 -0.000272247 -0.000262791 5 1 0.000355622 0.000150222 0.000300311 6 6 0.029244519 0.001608920 -0.005336076 7 1 -0.000920391 0.000290885 0.000777451 8 1 0.000880655 -0.000031438 -0.000124520 9 6 0.000101938 -0.006009727 -0.001173844 10 1 -0.000312744 -0.000202778 0.000058118 11 6 0.029364610 0.004512730 -0.004755588 12 1 0.000288594 -0.000271939 0.000263046 13 1 -0.000355854 0.000148492 -0.000300200 14 6 -0.029253606 0.001555257 0.005339254 15 1 0.000918404 0.000292378 -0.000776813 16 1 -0.000879681 -0.000033294 0.000124408 ------------------------------------------------------------------- Cartesian Forces: Max 0.029365798 RMS 0.008736957 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000017509 at pt 28 Maximum DWI gradient std dev = 0.010880291 at pt 25 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 0.94283 # 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 1.412263 -0.022338 0.279695 2 1 0 1.811883 -0.007627 1.278332 3 6 0 0.884100 1.221272 -0.242512 4 1 0 1.295074 2.121267 0.189651 5 1 0 0.847552 1.286183 -1.319365 6 6 0 1.069703 -1.196019 -0.271178 7 1 0 0.783286 -1.267355 -1.301256 8 1 0 1.321200 -2.128318 0.199952 9 6 0 -1.412244 -0.024735 -0.279668 10 1 0 -1.811978 -0.010718 -1.278270 11 6 0 -0.886223 1.219799 0.242496 12 1 0 -1.298727 2.119069 -0.189718 13 1 0 -0.849782 1.284832 1.319345 14 6 0 -1.067598 -1.197821 0.271170 15 1 0 -0.781006 -1.268672 1.301232 16 1 0 -1.317523 -2.130549 -0.199947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075728 0.000000 3 C 1.448524 2.164241 0.000000 4 H 2.148693 2.446325 1.079655 0.000000 5 H 2.141990 3.058089 1.079427 1.781789 0.000000 6 C 1.341020 2.089040 2.424575 3.356716 2.703586 7 H 2.108336 3.049459 2.706356 3.737310 2.554411 8 H 2.109456 2.429199 3.406844 4.249678 3.767159 9 C 2.879364 3.580874 2.612874 3.486425 2.811788 10 H 3.580938 4.434929 3.139974 4.043999 2.959179 11 C 2.612915 3.139953 1.835559 2.360825 2.334478 12 H 3.486465 4.043995 2.360839 2.621398 2.564432 13 H 2.811835 2.959154 2.334478 2.564418 3.137473 14 C 2.744366 3.274500 3.150398 4.074949 3.516799 15 H 2.721639 2.883372 3.369799 4.127640 4.005873 16 H 3.482290 4.060208 4.010444 5.005536 4.196988 6 7 8 9 10 6 C 0.000000 7 H 1.071534 0.000000 8 H 1.074428 1.812246 0.000000 9 C 2.744457 2.721783 3.482358 0.000000 10 H 3.274639 2.883584 4.060317 1.075727 0.000000 11 C 3.150505 3.369920 4.010537 1.448522 2.164237 12 H 4.075034 4.127730 5.005612 2.148690 2.446296 13 H 3.516932 4.006010 4.197118 2.142002 3.058084 14 C 2.205040 2.429636 2.564616 1.341020 2.089038 15 H 2.429583 3.036438 2.524099 2.108338 3.049456 16 H 2.564619 2.524160 2.668854 2.109451 2.429187 11 12 13 14 15 11 C 0.000000 12 H 1.079655 0.000000 13 H 1.079427 1.781790 0.000000 14 C 2.424583 3.356724 2.703642 0.000000 15 H 2.706378 3.737346 2.554495 1.071533 0.000000 16 H 3.406847 4.249672 3.767208 1.074428 1.812242 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): 4.5807211 4.0204218 2.4626347 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6882333041 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-5524.chk" B after Tr= 0.000000 -0.000006 0.000000 Rot= 1.000000 0.000000 -0.000097 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724492. 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. SCF Done: E(RHF) = -231.634830411 A.U. after 11 cycles NFock= 11 Conv=0.30D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.14D-02 9.61D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.12D-03 1.91D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-05 1.17D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-07 9.28D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-09 5.76D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.19D-12 3.90D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-14 2.23D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000271049 -0.005135137 0.001595888 2 1 0.000463202 -0.000111161 -0.000087842 3 6 -0.032020680 0.004318703 0.005674699 4 1 -0.000571174 -0.000262152 -0.000220169 5 1 0.000002526 0.000125236 0.000399524 6 6 0.032436712 0.000881266 -0.006270276 7 1 -0.000772086 0.000257236 0.000796166 8 1 0.001563074 -0.000065841 -0.000309306 9 6 0.000278141 -0.005137511 -0.001598901 10 1 -0.000461297 -0.000112134 0.000086838 11 6 0.032018447 0.004366448 -0.005674286 12 1 0.000572595 -0.000261322 0.000220398 13 1 -0.000002768 0.000124248 -0.000399495 14 6 -0.032443718 0.000822461 0.006273238 15 1 0.000770374 0.000258532 -0.000795721 16 1 -0.001562299 -0.000068873 0.000309245 ------------------------------------------------------------------- Cartesian Forces: Max 0.032443718 RMS 0.009579576 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000014766 at pt 33 Maximum DWI gradient std dev = 0.007880878 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 1.25704 # 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 1.411988 -0.025683 0.280859 2 1 0 1.816326 -0.007988 1.277511 3 6 0 0.861382 1.224090 -0.238288 4 1 0 1.289471 2.119824 0.188275 5 1 0 0.846277 1.287093 -1.316801 6 6 0 1.093080 -1.195494 -0.275562 7 1 0 0.777212 -1.265640 -1.296621 8 1 0 1.337077 -2.129043 0.196668 9 6 0 -1.411965 -0.028081 -0.280834 10 1 0 -1.816408 -0.011088 -1.277455 11 6 0 -0.863506 1.222651 0.238273 12 1 0 -1.293114 2.117634 -0.188340 13 1 0 -0.848510 1.285737 1.316782 14 6 0 -1.090980 -1.197338 0.275557 15 1 0 -0.774945 -1.266948 1.296600 16 1 0 -1.333394 -2.131304 -0.196663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075694 0.000000 3 C 1.461032 2.174300 0.000000 4 H 2.150996 2.447773 1.080534 0.000000 5 H 2.143812 3.057562 1.080457 1.776264 0.000000 6 C 1.334078 2.084536 2.430939 3.353363 2.703393 7 H 2.104490 3.047557 2.706642 3.732116 2.553747 8 H 2.106377 2.428328 3.414524 4.249142 3.768483 9 C 2.879273 3.584788 2.595737 3.483003 2.811151 10 H 3.584843 4.441241 3.126675 4.041737 2.962553 11 C 2.595771 3.126657 1.789512 2.332965 2.312091 12 H 3.483035 4.041732 2.332974 2.609902 2.557385 13 H 2.811194 2.962535 2.312093 2.557380 3.131783 14 C 2.763630 3.297103 3.152629 4.083837 3.530010 15 H 2.712037 2.880976 3.352420 4.118303 3.997668 16 H 3.492677 4.074604 4.009670 5.009959 4.206082 6 7 8 9 10 6 C 0.000000 7 H 1.071100 0.000000 8 H 1.074267 1.813512 0.000000 9 C 2.763717 2.712171 3.492747 0.000000 10 H 3.297230 2.881168 4.074707 1.075694 0.000000 11 C 3.152726 3.352529 4.009757 1.461031 2.174297 12 H 4.083913 4.118383 5.010030 2.150993 2.447747 13 H 3.530133 3.997796 4.206206 2.143823 3.057556 14 C 2.252521 2.442652 2.601875 1.334078 2.084534 15 H 2.442604 3.022249 2.532528 2.104491 3.047555 16 H 2.601873 2.532576 2.699283 2.106373 2.428319 11 12 13 14 15 11 C 0.000000 12 H 1.080534 0.000000 13 H 1.080457 1.776265 0.000000 14 C 2.430943 3.353371 2.703443 0.000000 15 H 2.706659 3.732149 2.553824 1.071099 0.000000 16 H 3.414525 4.249137 3.768527 1.074267 1.813508 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): 4.5761280 4.0113538 2.4574107 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6422809821 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-5524.chk" B after Tr= 0.000000 0.000003 0.000000 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724492. 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. SCF Done: E(RHF) = -231.640981433 A.U. after 11 cycles NFock= 11 Conv=0.24D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-02 8.66D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.88D-03 1.83D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-05 9.51D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-07 8.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-09 6.56D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.90D-12 3.43D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-14 2.39D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000475671 -0.003717416 0.001855723 2 1 0.000581036 0.000026485 -0.000120196 3 6 -0.031419283 0.003567729 0.006000893 4 1 -0.000841170 -0.000224443 -0.000151729 5 1 -0.000371251 0.000075783 0.000465894 6 6 0.033106245 0.000184189 -0.006700293 7 1 -0.000469339 0.000165693 0.000741429 8 1 0.002273452 -0.000069701 -0.000509606 9 6 0.000481292 -0.003718929 -0.001858607 10 1 -0.000579863 0.000025346 0.000119445 11 6 0.031417365 0.003615724 -0.006000462 12 1 0.000842260 -0.000223137 0.000151971 13 1 0.000371123 0.000075568 -0.000465864 14 6 -0.033111357 0.000124538 0.006702845 15 1 0.000468018 0.000166508 -0.000741059 16 1 -0.002272860 -0.000073936 0.000509615 ------------------------------------------------------------------- Cartesian Forces: Max 0.033111357 RMS 0.009579436 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= -0.0033151680 Current lowest Hessian eigenvalue = 0.0004395909 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011628 at pt 45 Maximum DWI gradient std dev = 0.006453274 at pt 47 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 1.57124 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411581 -0.027988 0.282183 2 1 0 1.821728 -0.007133 1.276386 3 6 0 0.839496 1.226304 -0.233960 4 1 0 1.281707 2.118576 0.187396 5 1 0 0.842064 1.287519 -1.313542 6 6 0 1.116854 -1.195431 -0.280234 7 1 0 0.773986 -1.264775 -1.292280 8 1 0 1.359190 -2.129525 0.191610 9 6 0 -1.411554 -0.030387 -0.282161 10 1 0 -1.821803 -0.010244 -1.276335 11 6 0 -0.841621 1.224898 0.233944 12 1 0 -1.285342 2.116398 -0.187459 13 1 0 -0.844296 1.286163 1.313523 14 6 0 -1.114757 -1.197318 0.280230 15 1 0 -0.771729 -1.266077 1.292261 16 1 0 -1.355503 -2.131827 -0.191605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075683 0.000000 3 C 1.472051 2.183412 0.000000 4 H 2.152578 2.448705 1.081314 0.000000 5 H 2.145052 3.056729 1.081319 1.771089 0.000000 6 C 1.328947 2.081338 2.438005 3.350895 2.703383 7 H 2.101215 3.045894 2.707362 3.727504 2.553291 8 H 2.104140 2.428010 3.422394 4.248810 3.769495 9 C 2.878989 3.589390 2.578531 3.477381 2.807029 10 H 3.589438 4.448788 3.114179 4.038088 2.963403 11 C 2.578560 3.114164 1.745019 2.304202 2.287669 12 H 3.477405 4.038082 2.304207 2.594274 2.545772 13 H 2.807069 2.963390 2.287672 2.545773 3.121743 14 C 2.783831 3.321417 3.155541 4.092287 3.541705 15 H 2.705542 2.882917 3.337268 4.110133 3.989409 16 H 3.508186 4.094401 4.012089 5.016418 4.216630 6 7 8 9 10 6 C 0.000000 7 H 1.070796 0.000000 8 H 1.074195 1.814439 0.000000 9 C 2.783914 2.705668 3.508256 0.000000 10 H 3.321535 2.883093 4.094501 1.075683 0.000000 11 C 3.155630 3.337367 4.012172 1.472049 2.183409 12 H 4.092355 4.110206 5.016484 2.152576 2.448683 13 H 3.541819 3.989528 4.216749 2.145062 3.056723 14 C 2.300915 2.458595 2.645236 1.328947 2.081335 15 H 2.458551 3.011493 2.549076 2.101216 3.045893 16 H 2.645230 2.549115 2.741608 2.104137 2.428002 11 12 13 14 15 11 C 0.000000 12 H 1.081314 0.000000 13 H 1.081319 1.771090 0.000000 14 C 2.438007 3.350903 2.703428 0.000000 15 H 2.707375 3.727534 2.553360 1.070795 0.000000 16 H 3.422393 4.248807 3.769536 1.074195 1.814435 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): 4.5718101 3.9982374 2.4507899 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5788380607 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-5524.chk" B after Tr= 0.000000 0.000016 0.000000 Rot= 1.000000 0.000000 -0.000152 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724477. 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. SCF Done: E(RHF) = -231.646987856 A.U. after 11 cycles NFock= 11 Conv=0.18D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.69D-02 7.81D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.67D-03 1.75D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-05 7.91D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-07 7.45D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.68D-10 6.91D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.52D-12 3.01D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D-14 2.20D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000613908 -0.002292401 0.001911566 2 1 0.000657040 0.000174670 -0.000154467 3 6 -0.028287196 0.002501533 0.005703169 4 1 -0.001006169 -0.000174702 -0.000089718 5 1 -0.000643043 0.000013723 0.000471873 6 6 0.032123920 -0.000223461 -0.006664212 7 1 -0.000104997 0.000040428 0.000640030 8 1 0.002897024 -0.000030231 -0.000683048 9 6 0.000617721 -0.002293277 -0.001914192 10 1 -0.000656432 0.000173427 0.000153885 11 6 0.028286311 0.002545314 -0.005702775 12 1 0.001006946 -0.000173103 0.000089981 13 1 0.000643077 0.000014090 -0.000471843 14 6 -0.032127728 -0.000281124 0.006666356 15 1 0.000104097 0.000040635 -0.000639721 16 1 -0.002896662 -0.000035521 0.000683116 ------------------------------------------------------------------- Cartesian Forces: Max 0.032127728 RMS 0.008982255 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008712 at pt 33 Maximum DWI gradient std dev = 0.005515016 at pt 71 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 = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 1.88541 # 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 1.411101 -0.029393 0.283597 2 1 0 1.828072 -0.004933 1.274885 3 6 0 0.819093 1.227819 -0.229762 4 1 0 1.272416 2.117534 0.186854 5 1 0 0.835669 1.287356 -1.310000 6 6 0 1.141282 -1.195603 -0.285135 7 1 0 0.773973 -1.264999 -1.288365 8 1 0 1.388131 -2.129477 0.184796 9 6 0 -1.411072 -0.031792 -0.283577 10 1 0 -1.828143 -0.008056 -1.274839 11 6 0 -0.821218 1.226446 0.229747 12 1 0 -1.276045 2.115371 -0.186914 13 1 0 -0.837901 1.286005 1.309982 14 6 0 -1.139188 -1.197534 0.285133 15 1 0 -0.771722 -1.266300 1.288349 16 1 0 -1.384442 -2.131831 -0.184790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075692 0.000000 3 C 1.481416 2.191274 0.000000 4 H 2.153576 2.448966 1.081972 0.000000 5 H 2.145810 3.055570 1.082004 1.766498 0.000000 6 C 1.325257 2.079191 2.445373 3.349156 2.703485 7 H 2.098505 3.044527 2.708656 3.723741 2.553192 8 H 2.102532 2.428071 3.430321 4.248587 3.770195 9 C 2.878602 3.594659 2.561864 3.470160 2.800275 10 H 3.594702 4.457467 3.102810 4.033379 2.962300 11 C 2.561890 3.102796 1.703458 2.275781 2.262698 12 H 3.470180 4.033372 2.275783 2.575726 2.531060 13 H 2.800312 2.962290 2.262703 2.531065 3.108881 14 C 2.805090 3.347616 3.159481 4.100630 3.552349 15 H 2.702625 2.889664 3.325054 4.103916 3.981994 16 H 3.529121 4.120023 4.018064 5.025347 4.229164 6 7 8 9 10 6 C 0.000000 7 H 1.070609 0.000000 8 H 1.074192 1.815135 0.000000 9 C 2.805169 2.702743 3.529191 0.000000 10 H 3.347726 2.889826 4.120118 1.075692 0.000000 11 C 3.159562 3.325146 4.018141 1.481415 2.191272 12 H 4.100691 4.103982 5.025409 2.153575 2.448946 13 H 3.552456 3.982105 4.229276 2.145819 3.055564 14 C 2.350692 2.478031 2.695538 1.325257 2.079190 15 H 2.477990 3.004768 2.574465 2.098506 3.044525 16 H 2.695529 2.574497 2.797098 2.102530 2.428065 11 12 13 14 15 11 C 0.000000 12 H 1.081972 0.000000 13 H 1.082004 1.766499 0.000000 14 C 2.445373 3.349163 2.703525 0.000000 15 H 2.708665 3.723767 2.553254 1.070607 0.000000 16 H 3.430319 4.248586 3.770232 1.074192 1.815132 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): 4.5684839 3.9793261 2.4423900 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4864602971 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-5524.chk" B after Tr= 0.000000 0.000032 0.000000 Rot= 1.000000 0.000000 -0.000175 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724477. 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. SCF Done: E(RHF) = -231.652561135 A.U. after 11 cycles NFock= 11 Conv=0.16D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.52D-02 7.10D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-03 1.68D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-05 6.99D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-07 6.67D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.91D-10 6.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.14D-12 3.09D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000569542 -0.001136403 0.001782944 2 1 0.000689351 0.000303659 -0.000185140 3 6 -0.023378803 0.001366362 0.004840698 4 1 -0.001016313 -0.000129750 -0.000056392 5 1 -0.000754085 -0.000053508 0.000415769 6 6 0.030161592 -0.000303603 -0.006255105 7 1 0.000251543 -0.000091609 0.000518459 8 1 0.003349294 0.000056697 -0.000802346 9 6 0.000571818 -0.001137044 -0.001785253 10 1 -0.000689176 0.000302377 0.000184680 11 6 0.023379199 0.001402744 -0.004840372 12 1 0.001016837 -0.000128122 0.000056668 13 1 0.000754286 -0.000052847 -0.000415739 14 6 -0.030164735 -0.000357586 0.006256879 15 1 -0.000252040 -0.000092015 -0.000518201 16 1 -0.003349225 0.000050649 0.000802453 ------------------------------------------------------------------- Cartesian Forces: Max 0.030164735 RMS 0.008011435 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006366 at pt 33 Maximum DWI gradient std dev = 0.005025591 at pt 36 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 = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 2.19953 # 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 1.410722 -0.030050 0.285022 2 1 0 1.835336 -0.001344 1.272970 3 6 0 0.801005 1.228568 -0.226013 4 1 0 1.262637 2.116630 0.186354 5 1 0 0.828141 1.286453 -1.306642 6 6 0 1.166672 -1.195789 -0.290201 7 1 0 0.777517 -1.266495 -1.284974 8 1 0 1.424238 -2.128506 0.176361 9 6 0 -1.410691 -0.032450 -0.285003 10 1 0 -1.835406 -0.004480 -1.272928 11 6 0 -0.803129 1.227223 0.225998 12 1 0 -1.266263 2.114482 -0.186412 13 1 0 -0.830370 1.285109 1.306624 14 6 0 -1.164580 -1.197765 0.290200 15 1 0 -0.775269 -1.267802 1.284959 16 1 0 -1.420549 -2.130926 -0.176354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075715 0.000000 3 C 1.488970 2.197607 0.000000 4 H 2.154042 2.448373 1.082499 0.000000 5 H 2.146154 3.054056 1.082518 1.762673 0.000000 6 C 1.322644 2.077814 2.452619 3.347899 2.703569 7 H 2.096337 3.043462 2.710589 3.720978 2.553542 8 H 2.101311 2.428245 3.438063 4.248223 3.770488 9 C 2.878421 3.600685 2.546614 3.462283 2.792064 10 H 3.600724 4.467208 3.093073 4.028211 2.960090 11 C 2.546636 3.093060 1.666601 2.249445 2.239093 12 H 3.462299 4.028204 2.249446 2.556226 2.515368 13 H 2.792098 2.960081 2.239097 2.515375 3.095129 14 C 2.827679 3.375908 3.164979 4.109425 3.562609 15 H 2.703787 2.901606 3.316556 4.100533 3.976373 16 H 3.555650 4.151680 4.027899 5.037139 4.244130 6 7 8 9 10 6 C 0.000000 7 H 1.070521 0.000000 8 H 1.074236 1.815712 0.000000 9 C 2.827753 2.703898 3.555718 0.000000 10 H 3.376010 2.901757 4.151772 1.075714 0.000000 11 C 3.165053 3.316641 4.027971 1.488969 2.197605 12 H 4.109481 4.100595 5.037197 2.154042 2.448355 13 H 3.562707 3.976476 4.244234 2.146162 3.054051 14 C 2.402417 2.501527 2.753401 1.322644 2.077813 15 H 2.501489 3.002615 2.609144 2.096339 3.043461 16 H 2.753390 2.609171 2.866571 2.101310 2.428241 11 12 13 14 15 11 C 0.000000 12 H 1.082499 0.000000 13 H 1.082518 1.762674 0.000000 14 C 2.452618 3.347906 2.703604 0.000000 15 H 2.710595 3.721001 2.553598 1.070520 0.000000 16 H 3.438060 4.248222 3.770521 1.074236 1.815710 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): 4.5668363 3.9523836 2.4316245 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3443454040 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-5524.chk" B after Tr= 0.000000 0.000050 0.000000 Rot= 1.000000 0.000000 -0.000192 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724507. 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. SCF Done: E(RHF) = -231.657536272 A.U. after 11 cycles NFock= 11 Conv=0.17D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700946. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.39D-02 6.50D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-03 1.61D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-05 6.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-07 5.89D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.21D-10 6.02D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.80D-12 3.00D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000246341 -0.000335760 0.001519116 2 1 0.000682738 0.000393879 -0.000204830 3 6 -0.017554040 0.000349472 0.003587216 4 1 -0.000875745 -0.000099122 -0.000059552 5 1 -0.000709639 -0.000120274 0.000313943 6 6 0.027675437 -0.000149409 -0.005583401 7 1 0.000558495 -0.000206482 0.000395274 8 1 0.003577854 0.000182516 -0.000855300 9 6 0.000247548 -0.000336715 -0.001521085 10 1 -0.000682871 0.000392620 0.000204462 11 6 0.017555627 0.000376717 -0.003586969 12 1 0.000876092 -0.000097720 0.000059827 13 1 0.000709990 -0.000119595 -0.000313914 14 6 -0.027678371 -0.000198803 0.005584850 15 1 -0.000558651 -0.000207429 -0.000395062 16 1 -0.003578124 0.000176104 0.000855426 ------------------------------------------------------------------- Cartesian Forces: Max 0.027678371 RMS 0.006883003 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004334 at pt 33 Maximum DWI gradient std dev = 0.004925958 at pt 36 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 = 0.31402 NET REACTION COORDINATE UP TO THIS POINT = 2.51355 # 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 1.410766 -0.030114 0.286366 2 1 0 1.843452 0.003556 1.270678 3 6 0 0.786137 1.228523 -0.223061 4 1 0 1.253656 2.115750 0.185504 5 1 0 0.820653 1.284636 -1.303936 6 6 0 1.193206 -1.195804 -0.295326 7 1 0 0.784932 -1.269336 -1.282194 8 1 0 1.467195 -2.126199 0.166644 9 6 0 -1.410734 -0.032515 -0.286349 10 1 0 -1.843525 0.000405 -1.270640 11 6 0 -0.788259 1.227201 0.223046 12 1 0 -1.257279 2.113617 -0.185558 13 1 0 -0.822877 1.283298 1.303918 14 6 0 -1.191117 -1.197827 0.295327 15 1 0 -0.782685 -1.270656 1.282181 16 1 0 -1.463510 -2.128695 -0.166635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075741 0.000000 3 C 1.494605 2.202206 0.000000 4 H 2.153970 2.446798 1.082899 0.000000 5 H 2.146127 3.052198 1.082881 1.759737 0.000000 6 C 1.320807 2.076933 2.459327 3.346825 2.703455 7 H 2.094689 3.042676 2.713129 3.719227 2.554314 8 H 2.100259 2.428233 3.445268 4.247362 3.770200 9 C 2.879041 3.607681 2.533864 3.454948 2.783785 10 H 3.607715 4.477957 3.085582 4.023378 2.957736 11 C 2.533883 3.085570 1.636380 2.227184 2.218912 12 H 3.454962 4.023370 2.227184 2.538206 2.501156 13 H 2.783815 2.957728 2.218917 2.501164 3.082547 14 C 2.851917 3.406352 3.172607 4.119317 3.573161 15 H 2.709580 2.918963 3.312530 4.100870 3.973438 16 H 3.587578 4.189076 4.041659 5.051961 4.261652 6 7 8 9 10 6 C 0.000000 7 H 1.070516 0.000000 8 H 1.074300 1.816267 0.000000 9 C 2.851986 2.709684 3.587644 0.000000 10 H 3.406448 2.919103 4.189164 1.075741 0.000000 11 C 3.172674 3.312609 4.041725 1.494604 2.202206 12 H 4.119367 4.100928 5.052014 2.153970 2.446783 13 H 3.573250 3.973534 4.261748 2.146134 3.052193 14 C 2.456394 2.529517 2.818697 1.320807 2.076932 15 H 2.529481 3.005569 2.652986 2.094690 3.042675 16 H 2.818685 2.653010 2.949595 2.100259 2.428231 11 12 13 14 15 11 C 0.000000 12 H 1.082899 0.000000 13 H 1.082880 1.759737 0.000000 14 C 2.459324 3.346832 2.703486 0.000000 15 H 2.713132 3.719248 2.554363 1.070515 0.000000 16 H 3.445265 4.247363 3.770229 1.074300 1.816265 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): 4.5674321 3.9152921 2.4178633 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1255887489 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-5524.chk" B after Tr= 0.000000 0.000066 0.000000 Rot= 1.000000 0.000000 -0.000200 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724453. 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. SCF Done: E(RHF) = -231.661867421 A.U. after 11 cycles NFock= 11 Conv=0.19D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.28D-02 6.01D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-03 1.55D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-05 7.22D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-07 5.24D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.57D-10 5.36D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.48D-12 2.85D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000377372 0.000131257 0.001180934 2 1 0.000646867 0.000437057 -0.000207380 3 6 -0.011855258 -0.000426889 0.002228901 4 1 -0.000642550 -0.000082975 -0.000092633 5 1 -0.000565628 -0.000180081 0.000195191 6 6 0.024974783 0.000101681 -0.004760741 7 1 0.000793894 -0.000286125 0.000281467 8 1 0.003565621 0.000323830 -0.000842236 9 6 -0.000376785 0.000129420 -0.001182562 10 1 -0.000647191 0.000435867 0.000207086 11 6 0.011857732 -0.000408747 -0.002228731 12 1 0.000642789 -0.000081958 0.000092891 13 1 0.000566094 -0.000179564 -0.000195164 14 6 -0.024977715 0.000057242 0.004761910 15 1 -0.000793797 -0.000287496 -0.000281296 16 1 -0.003566229 0.000317480 0.000842362 ------------------------------------------------------------------- Cartesian Forces: Max 0.024977715 RMS 0.005807880 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002420 at pt 33 Maximum DWI gradient std dev = 0.005023225 at pt 36 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 = 0.31391 NET REACTION COORDINATE UP TO THIS POINT = 2.82746 # 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 1.411670 -0.029742 0.287534 2 1 0 1.852252 0.009509 1.268156 3 6 0 0.775040 1.227729 -0.221152 4 1 0 1.246564 2.114800 0.183913 5 1 0 0.814167 1.281780 -1.302217 6 6 0 1.220743 -1.195527 -0.300341 7 1 0 0.796320 -1.273387 -1.280108 8 1 0 1.515494 -2.122287 0.156255 9 6 0 -1.411638 -0.032146 -0.287519 10 1 0 -1.852330 0.006342 -1.268121 11 6 0 -0.777159 1.226423 0.221137 12 1 0 -1.250184 2.112678 -0.183964 13 1 0 -0.816384 1.280448 1.302200 14 6 0 -1.218657 -1.197600 0.300344 15 1 0 -0.794071 -1.274727 1.280096 16 1 0 -1.511817 -2.124868 -0.156244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075766 0.000000 3 C 1.498430 2.205104 0.000000 4 H 2.153383 2.444318 1.083193 0.000000 5 H 2.145788 3.050100 1.083122 1.757689 0.000000 6 C 1.319510 2.076319 2.465176 3.345659 2.702982 7 H 2.093516 3.042115 2.716141 3.718318 2.555325 8 H 2.099228 2.427814 3.451567 4.245703 3.769174 9 C 2.881278 3.615915 2.524529 3.449299 2.776729 10 H 3.615946 4.489615 3.080747 4.019595 2.956030 11 C 2.524546 3.080735 1.613983 2.210441 2.203631 12 H 3.449310 4.019587 2.210441 2.523705 2.490467 13 H 2.776755 2.956022 2.203635 2.490474 3.072732 14 C 2.877965 3.438642 3.182610 4.130722 3.584397 15 H 2.720379 2.941502 3.313328 4.105448 3.973726 16 H 3.623986 4.231010 4.058797 5.069434 4.281204 6 7 8 9 10 6 C 0.000000 7 H 1.070579 0.000000 8 H 1.074356 1.816860 0.000000 9 C 2.878029 2.720476 3.624048 0.000000 10 H 3.438730 2.941632 4.231093 1.075766 0.000000 11 C 3.182671 3.313400 4.058858 1.498430 2.205104 12 H 4.130768 4.105502 5.069482 2.153383 2.444305 13 H 3.584477 3.973814 4.281291 2.145795 3.050095 14 C 2.512270 2.561973 2.889878 1.319510 2.076318 15 H 2.561939 3.013966 2.704713 2.093517 3.042114 16 H 2.889866 2.704735 3.043399 2.099227 2.427813 11 12 13 14 15 11 C 0.000000 12 H 1.083193 0.000000 13 H 1.083122 1.757689 0.000000 14 C 2.465174 3.345666 2.703009 0.000000 15 H 2.716143 3.718336 2.555368 1.070578 0.000000 16 H 3.451564 4.245705 3.769199 1.074356 1.816858 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): 4.5705724 3.8673444 2.4008214 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8107030167 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-5524.chk" B after Tr= 0.000000 0.000080 0.000000 Rot= 1.000000 0.000000 -0.000194 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724453. 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. SCF Done: E(RHF) = -231.665609465 A.U. after 11 cycles NFock= 11 Conv=0.18D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-02 5.62D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-03 1.50D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-05 7.49D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-07 4.74D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.00D-10 4.81D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.18D-12 2.69D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 6.38D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.001197298 0.000351567 0.000832201 2 1 0.000594914 0.000438048 -0.000191775 3 6 -0.007274127 -0.000926104 0.001070835 4 1 -0.000405883 -0.000075049 -0.000138894 5 1 -0.000401124 -0.000225867 0.000090973 6 6 0.022284812 0.000334781 -0.003899888 7 1 0.000948935 -0.000322175 0.000184297 8 1 0.003344335 0.000444590 -0.000773678 9 6 -0.001197017 0.000348474 -0.000833512 10 1 -0.000595330 0.000436956 0.000191543 11 6 0.007277114 -0.000915330 -0.001070726 12 1 0.000406062 -0.000074427 0.000139122 13 1 0.000401661 -0.000225555 -0.000090950 14 6 -0.022287747 0.000295254 0.003900820 15 1 -0.000948687 -0.000323832 -0.000184162 16 1 -0.003345215 0.000438670 0.000773796 ------------------------------------------------------------------- Cartesian Forces: Max 0.022287747 RMS 0.004929423 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000844 at pt 33 Maximum DWI gradient std dev = 0.005247004 at pt 36 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 = 0.31390 NET REACTION COORDINATE UP TO THIS POINT = 3.14136 # 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 1.413819 -0.029078 0.288450 2 1 0 1.861508 0.016146 1.265615 3 6 0 0.767427 1.226300 -0.220288 4 1 0 1.241661 2.113758 0.181340 5 1 0 0.809010 1.277899 -1.301542 6 6 0 1.248881 -1.194927 -0.305057 7 1 0 0.811387 -1.278285 -1.278733 8 1 0 1.566660 -2.116823 0.145951 9 6 0 -1.413787 -0.031487 -0.288436 10 1 0 -1.861593 0.012962 -1.265583 11 6 0 -0.769542 1.225005 0.220273 12 1 0 -1.245279 2.111643 -0.181388 13 1 0 -0.811218 1.276570 1.301526 14 6 0 -1.246799 -1.197050 0.305061 15 1 0 -0.809134 -1.279652 1.278723 16 1 0 -1.562994 -2.119495 -0.145938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075789 0.000000 3 C 1.500870 2.206670 0.000000 4 H 2.152408 2.441278 1.083413 0.000000 5 H 2.145241 3.047961 1.083283 1.756356 0.000000 6 C 1.318583 2.075818 2.470086 3.344254 2.702099 7 H 2.092727 3.041712 2.719409 3.717917 2.556287 8 H 2.098177 2.426961 3.456787 4.243194 3.767414 9 C 2.885855 3.625590 2.518803 3.445892 2.771588 10 H 3.625619 4.502050 3.078406 4.017103 2.955246 11 C 2.518817 3.078394 1.598865 2.199167 2.193295 12 H 3.445902 4.017095 2.199166 2.513254 2.483944 13 H 2.771611 2.955237 2.193300 2.483951 3.066121 14 C 2.905740 3.472187 3.194640 4.143572 3.596233 15 H 2.736073 2.968433 3.318489 4.114030 3.977087 16 H 3.663325 4.275589 4.078080 5.088579 4.301640 6 7 8 9 10 6 C 0.000000 7 H 1.070698 0.000000 8 H 1.074376 1.817500 0.000000 9 C 2.905799 2.736163 3.663384 0.000000 10 H 3.472269 2.968554 4.275667 1.075789 0.000000 11 C 3.194695 3.318557 4.078135 1.500870 2.206670 12 H 4.143614 4.114080 5.088623 2.152408 2.441268 13 H 3.596305 3.977168 4.301717 2.145246 3.047957 14 C 2.569176 2.598294 2.964262 1.318583 2.075818 15 H 2.598261 3.027650 2.761960 2.092728 3.041712 16 H 2.964251 2.761982 3.143237 2.098177 2.426960 11 12 13 14 15 11 C 0.000000 12 H 1.083413 0.000000 13 H 1.083283 1.756356 0.000000 14 C 2.470084 3.344261 2.702123 0.000000 15 H 2.719410 3.717933 2.556324 1.070697 0.000000 16 H 3.456784 4.243198 3.767436 1.074376 1.817498 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): 4.5762174 3.8100746 2.3808485 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4023923352 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-5524.chk" B after Tr= 0.000000 0.000090 0.000000 Rot= 1.000000 0.000000 -0.000176 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724369. 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. SCF Done: E(RHF) = -231.668862135 A.U. after 10 cycles NFock= 10 Conv=0.96D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.15D-02 5.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-05 7.73D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-07 4.33D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.52D-10 4.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-12 2.54D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-14 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.002011084 0.000438252 0.000525100 2 1 0.000538699 0.000413098 -0.000164159 3 6 -0.004239973 -0.001203276 0.000269029 4 1 -0.000234050 -0.000068508 -0.000181545 5 1 -0.000275610 -0.000254194 0.000018806 6 6 0.019754051 0.000500752 -0.003098442 7 1 0.001027647 -0.000319730 0.000109177 8 1 0.002993260 0.000514078 -0.000668305 9 6 -0.002010968 0.000433888 -0.000526132 10 1 -0.000539144 0.000412112 0.000163977 11 6 0.004243177 -0.001197364 -0.000268963 12 1 0.000234192 -0.000068174 0.000181735 13 1 0.000276179 -0.000254029 -0.000018789 14 6 -0.019756913 0.000465819 0.003099175 15 1 -0.001027338 -0.000321536 -0.000109073 16 1 -0.002994293 0.000508812 0.000668409 ------------------------------------------------------------------- Cartesian Forces: Max 0.019756913 RMS 0.004260736 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000103 at pt 79 Maximum DWI gradient std dev = 0.005694862 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31402 NET REACTION COORDINATE UP TO THIS POINT = 3.45538 # 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 1.417380 -0.028209 0.289090 2 1 0 1.871030 0.023189 1.263226 3 6 0 0.762352 1.224351 -0.220277 4 1 0 1.238423 2.112675 0.177725 5 1 0 0.804853 1.273096 -1.301745 6 6 0 1.277253 -1.194030 -0.309343 7 1 0 0.829555 -1.283605 -1.277995 8 1 0 1.618378 -2.110124 0.136349 9 6 0 -1.417348 -0.030625 -0.289078 10 1 0 -1.871122 0.019987 -1.263197 11 6 0 -0.764462 1.223063 0.220263 12 1 0 -1.242039 2.110565 -0.177769 13 1 0 -0.807050 1.271770 1.301729 14 6 0 -1.275176 -1.196202 0.309347 15 1 0 -0.827297 -1.285003 1.277987 16 1 0 -1.614727 -2.112886 -0.136334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075816 0.000000 3 C 1.502473 2.207428 0.000000 4 H 2.151235 2.438126 1.083590 0.000000 5 H 2.144608 3.045994 1.083400 1.755479 0.000000 6 C 1.317913 2.075371 2.474191 3.342609 2.700877 7 H 2.092203 3.041412 2.722706 3.717662 2.556931 8 H 2.097165 2.425842 3.461024 4.240060 3.765118 9 C 2.893089 3.636753 2.516106 3.444526 2.768277 10 H 3.636779 4.515144 3.077882 4.015578 2.955099 11 C 2.516119 3.077871 1.589099 2.191978 2.186723 12 H 3.444535 4.015570 2.191977 2.505808 2.480814 13 H 2.768298 2.955089 2.186727 2.480820 3.062076 14 C 2.935042 3.506481 3.207974 4.157424 3.608264 15 H 2.756089 2.998759 3.326957 4.125772 3.982814 16 H 3.704124 4.321120 4.098134 5.108274 4.321739 6 7 8 9 10 6 C 0.000000 7 H 1.070862 0.000000 8 H 1.074354 1.818170 0.000000 9 C 2.935097 2.756173 3.704178 0.000000 10 H 3.506556 2.998871 4.321193 1.075816 0.000000 11 C 3.208024 3.327019 4.098183 1.502473 2.207429 12 H 4.157461 4.125820 5.108313 2.151236 2.438117 13 H 3.608329 3.982888 4.321807 2.144613 3.045989 14 C 2.626342 2.637648 3.039380 1.317913 2.075370 15 H 2.637617 3.046015 2.822319 2.092204 3.041411 16 H 3.039371 2.822342 3.244584 2.097164 2.425841 11 12 13 14 15 11 C 0.000000 12 H 1.083590 0.000000 13 H 1.083400 1.755479 0.000000 14 C 2.474189 3.342617 2.700897 0.000000 15 H 2.722706 3.717677 2.556964 1.070861 0.000000 16 H 3.461021 4.240065 3.765137 1.074354 1.818169 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): 4.5841502 3.7463377 2.3587204 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9229187321 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-5524.chk" B after Tr= 0.000000 0.000101 0.000000 Rot= 1.000000 0.000000 -0.000152 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724369. 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. SCF Done: E(RHF) = -231.671713433 A.U. after 10 cycles NFock= 10 Conv=0.89D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-02 5.05D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-03 1.40D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-05 7.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-07 4.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.10D-10 4.02D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.64D-12 2.45D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-14 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.002640086 0.000476695 0.000284122 2 1 0.000483391 0.000379703 -0.000133717 3 6 -0.002511818 -0.001350196 -0.000216180 4 1 -0.000139732 -0.000060766 -0.000213213 5 1 -0.000204081 -0.000267939 -0.000023806 6 6 0.017446380 0.000606785 -0.002408982 7 1 0.001045392 -0.000293395 0.000057187 8 1 0.002600022 0.000529065 -0.000548486 9 6 -0.002640106 0.000471361 -0.000284922 10 1 -0.000483835 0.000378821 0.000133577 11 6 0.002515078 -0.001346999 0.000216218 12 1 0.000139848 -0.000060589 0.000213366 13 1 0.000204654 -0.000267837 0.000023817 14 6 -0.017449107 0.000576012 0.002409552 15 1 -0.001045081 -0.000295239 -0.000057106 16 1 -0.002601089 0.000524518 0.000548575 ------------------------------------------------------------------- Cartesian Forces: Max 0.017449107 RMS 0.003736861 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000456 at pt 70 Maximum DWI gradient std dev = 0.006132364 at pt 71 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 = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 3.76954 # 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 1.422287 -0.027161 0.289470 2 1 0 1.880674 0.030535 1.261070 3 6 0 0.758820 1.221942 -0.220921 4 1 0 1.236066 2.111609 0.173076 5 1 0 0.801116 1.267459 -1.302631 6 6 0 1.305658 -1.192870 -0.313143 7 1 0 0.850230 -1.289025 -1.277770 8 1 0 1.669218 -2.102550 0.127806 9 6 0 -1.422255 -0.029586 -0.289459 10 1 0 -1.880775 0.027316 -1.261043 11 6 0 -0.760924 1.220658 0.220907 12 1 0 -1.239679 2.109502 -0.173118 13 1 0 -0.803302 1.266134 1.302615 14 6 0 -1.303586 -1.195093 0.313149 15 1 0 -0.847966 -1.290460 1.277763 16 1 0 -1.665583 -2.105401 -0.127789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075850 0.000000 3 C 1.503644 2.207783 0.000000 4 H 2.150015 2.435184 1.083746 0.000000 5 H 2.143986 3.044337 1.083492 1.754845 0.000000 6 C 1.317430 2.074972 2.477671 3.340784 2.699420 7 H 2.091840 3.041178 2.725847 3.717276 2.557077 8 H 2.096271 2.424676 3.464488 4.236603 3.762540 9 C 2.902858 3.649259 2.515574 3.444609 2.766265 10 H 3.649284 4.528748 3.078383 4.014433 2.955033 11 C 2.515584 3.078372 1.582668 2.187247 2.182505 12 H 3.444616 4.014424 2.187246 2.499833 2.479855 13 H 2.766283 2.955022 2.182508 2.479860 3.059651 14 C 2.965638 3.541218 3.221925 4.171777 3.620038 15 H 2.779693 3.031630 3.337661 4.139758 3.990094 16 H 3.745414 4.366587 4.117962 5.127695 4.340627 6 7 8 9 10 6 C 0.000000 7 H 1.071059 0.000000 8 H 1.074304 1.818848 0.000000 9 C 2.965687 2.779772 3.745463 0.000000 10 H 3.541288 3.031735 4.366655 1.075850 0.000000 11 C 3.221970 3.337718 4.118006 1.503644 2.207783 12 H 4.171811 4.139802 5.127730 2.150016 2.435176 13 H 3.620095 3.990162 4.340687 2.143990 3.044332 14 C 2.683356 2.679322 3.113742 1.317431 2.074972 15 H 2.679291 3.068325 2.884113 2.091840 3.041178 16 H 3.113734 2.884136 3.344583 2.096270 2.424675 11 12 13 14 15 11 C 0.000000 12 H 1.083746 0.000000 13 H 1.083492 1.754845 0.000000 14 C 2.477669 3.340791 2.699438 0.000000 15 H 2.725846 3.717289 2.557105 1.071058 0.000000 16 H 3.464486 4.236609 3.762556 1.074304 1.818846 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): 4.5942007 3.6788719 2.3352469 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3995819575 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-5524.chk" B after Tr= 0.000000 0.000111 0.000000 Rot= 1.000000 0.000000 -0.000129 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724309. 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. SCF Done: E(RHF) = -231.674224255 A.U. after 10 cycles NFock= 10 Conv=0.82D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700692. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-02 4.83D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-03 1.36D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-05 8.09D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.91D-08 4.07D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.75D-10 3.95D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.40D-12 2.36D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-14 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.003010453 0.000503493 0.000108446 2 1 0.000428617 0.000347612 -0.000106386 3 6 -0.001603330 -0.001430561 -0.000504334 4 1 -0.000098629 -0.000053021 -0.000235505 5 1 -0.000172454 -0.000273254 -0.000047951 6 6 0.015369907 0.000674074 -0.001839900 7 1 0.001021581 -0.000257632 0.000024322 8 1 0.002223253 0.000507951 -0.000432402 9 6 -0.003010617 0.000497625 -0.000109058 10 1 -0.000429050 0.000346833 0.000106279 11 6 0.001606572 -0.001428726 0.000504354 12 1 0.000098726 -0.000052910 0.000235624 13 1 0.000173018 -0.000273156 0.000047958 14 6 -0.015372473 0.000647023 0.001840338 15 1 -0.001021296 -0.000259437 -0.000024260 16 1 -0.002224276 0.000504084 0.000432475 ------------------------------------------------------------------- Cartesian Forces: Max 0.015372473 RMS 0.003299529 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000561 at pt 69 Maximum DWI gradient std dev = 0.006331131 at pt 71 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 4.08377 # 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 1.428331 -0.025926 0.289619 2 1 0 1.890281 0.038194 1.259173 3 6 0 0.756134 1.219090 -0.222110 4 1 0 1.234007 2.110588 0.167361 5 1 0 0.797300 1.260993 -1.304089 6 6 0 1.334003 -1.191471 -0.316450 7 1 0 0.872931 -1.294371 -1.277937 8 1 0 1.718542 -2.094365 0.120481 9 6 0 -1.428300 -0.028363 -0.289609 10 1 0 -1.890391 0.034958 -1.259148 11 6 0 -0.758232 1.217810 0.222096 12 1 0 -1.237619 2.108483 -0.167400 13 1 0 -0.799472 1.259670 1.304073 14 6 0 -1.331935 -1.193744 0.316456 15 1 0 -0.870661 -1.295845 1.277930 16 1 0 -1.714924 -2.097302 -0.120463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075892 0.000000 3 C 1.504586 2.207941 0.000000 4 H 2.148814 2.432605 1.083891 0.000000 5 H 2.143424 3.043050 1.083572 1.754335 0.000000 6 C 1.317086 2.074634 2.480653 3.338813 2.697788 7 H 2.091567 3.040995 2.728717 3.716585 2.556616 8 H 2.095536 2.423618 3.467360 4.233037 3.759856 9 C 2.914764 3.662804 2.516435 3.445550 2.764941 10 H 3.662827 4.542623 3.079239 4.013108 2.954465 11 C 2.516444 3.079227 1.578171 2.183819 2.179629 12 H 3.445556 4.013099 2.183818 2.494194 2.480160 13 H 2.764956 2.954453 2.179631 2.480164 3.058136 14 C 2.997263 3.576180 3.236025 4.186275 3.631190 15 H 2.806211 3.066401 3.349848 4.155332 3.998292 16 H 3.786663 4.411490 4.137018 5.146395 4.357796 6 7 8 9 10 6 C 0.000000 7 H 1.071276 0.000000 8 H 1.074242 1.819511 0.000000 9 C 2.997309 2.806284 3.786707 0.000000 10 H 3.576245 3.066499 4.411552 1.075892 0.000000 11 C 3.236064 3.349901 4.137056 1.504586 2.207942 12 H 4.186306 4.155373 5.146426 2.148815 2.432598 13 H 3.631241 3.998354 4.357848 2.143427 3.043046 14 C 2.740037 2.722801 3.186681 1.317086 2.074634 15 H 2.722772 3.093957 2.946404 2.091567 3.040995 16 H 3.186675 2.946428 3.441911 2.095536 2.423618 11 12 13 14 15 11 C 0.000000 12 H 1.083890 0.000000 13 H 1.083572 1.754335 0.000000 14 C 2.480651 3.338820 2.697804 0.000000 15 H 2.728716 3.716597 2.556641 1.071276 0.000000 16 H 3.467358 4.233043 3.759870 1.074242 1.819510 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): 4.6062875 3.6097188 2.3110821 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8551653017 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-5524.chk" B after Tr= 0.000000 0.000120 0.000000 Rot= 1.000000 0.000000 -0.000108 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724281. 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. SCF Done: E(RHF) = -231.676438014 A.U. after 10 cycles NFock= 10 Conv=0.77D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700654. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.05D-02 4.64D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-03 1.31D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-05 8.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.42D-08 3.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.44D-10 3.89D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.18D-12 2.28D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-14 9.99D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.003137144 0.000524310 -0.000014452 2 1 0.000372682 0.000319047 -0.000083582 3 6 -0.001127929 -0.001468686 -0.000692727 4 1 -0.000083084 -0.000046897 -0.000252762 5 1 -0.000162594 -0.000275096 -0.000062561 6 6 0.013512802 0.000715488 -0.001378972 7 1 0.000973344 -0.000221452 0.000004679 8 1 0.001888386 0.000470282 -0.000329553 9 6 -0.003137446 0.000518319 0.000013990 10 1 -0.000373100 0.000318373 0.000083500 11 6 0.001131104 -0.001467502 0.000692735 12 1 0.000083168 -0.000046807 0.000252854 13 1 0.000163144 -0.000274972 0.000062565 14 6 -0.013515199 0.000691753 0.001379306 15 1 -0.000973095 -0.000223173 -0.000004630 16 1 -0.001889328 0.000467012 0.000329611 ------------------------------------------------------------------- Cartesian Forces: Max 0.013515199 RMS 0.002918121 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000571 at pt 69 Maximum DWI gradient std dev = 0.006340727 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 4.39804 # 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 1.435245 -0.024493 0.289569 2 1 0 1.899636 0.046200 1.257549 3 6 0 0.753886 1.215808 -0.223821 4 1 0 1.231960 2.109611 0.160472 5 1 0 0.793056 1.253637 -1.306096 6 6 0 1.362242 -1.189847 -0.319274 7 1 0 0.897330 -1.299575 -1.278409 8 1 0 1.766162 -2.085726 0.114437 9 6 0 -1.435215 -0.026943 -0.289560 10 1 0 -1.899757 0.042946 -1.257526 11 6 0 -0.755976 1.214530 0.223806 12 1 0 -1.235570 2.107508 -0.160509 13 1 0 -0.795214 1.252318 1.306081 14 6 0 -1.360179 -1.192169 0.319281 15 1 0 -0.895054 -1.301093 1.278404 16 1 0 -1.762563 -2.088746 -0.114418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075938 0.000000 3 C 1.505379 2.207982 0.000000 4 H 2.147647 2.430439 1.084029 0.000000 5 H 2.142934 3.042154 1.083645 1.753896 0.000000 6 C 1.316841 2.074362 2.483221 3.336697 2.695997 7 H 2.091349 3.040857 2.731279 3.715495 2.555490 8 H 2.094961 2.422732 3.469762 4.229461 3.757153 9 C 2.928299 3.676973 2.518117 3.446914 2.763769 10 H 3.676995 4.556425 3.079931 4.011169 2.952858 11 C 2.518125 3.079918 1.574819 2.181072 2.177528 12 H 3.446919 4.011160 2.181071 2.488321 2.481287 13 H 2.763781 2.952845 2.177530 2.481291 3.057134 14 C 3.029645 3.611136 3.250013 4.200733 3.641461 15 H 2.835101 3.102568 3.363104 4.172153 4.006993 16 H 3.827574 4.455557 4.155064 5.164197 4.372963 6 7 8 9 10 6 C 0.000000 7 H 1.071505 0.000000 8 H 1.074177 1.820144 0.000000 9 C 3.029686 2.835168 3.827613 0.000000 10 H 3.611196 3.102659 4.455614 1.075938 0.000000 11 C 3.250048 3.363152 4.155097 1.505379 2.207983 12 H 4.200760 4.172190 5.164224 2.147648 2.430433 13 H 3.641505 4.007049 4.373008 2.142937 3.042150 14 C 2.796308 2.767760 3.257978 1.316841 2.074362 15 H 2.767731 3.122489 3.008744 2.091349 3.040857 16 H 3.257974 3.008770 3.536140 2.094961 2.422732 11 12 13 14 15 11 C 0.000000 12 H 1.084029 0.000000 13 H 1.083645 1.753896 0.000000 14 C 2.483219 3.336704 2.696011 0.000000 15 H 2.731277 3.715505 2.555511 1.071505 0.000000 16 H 3.469761 4.229467 3.757164 1.074177 1.820143 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): 4.6203414 3.5402691 2.2867018 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3056798130 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-5524.chk" B after Tr= 0.000000 0.000124 0.000000 Rot= 1.000000 0.000000 -0.000091 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724141. 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. SCF Done: E(RHF) = -231.678389531 A.U. after 10 cycles NFock= 10 Conv=0.72D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700472. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D-02 4.47D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-03 1.27D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-05 8.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.99D-08 3.78D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.17D-10 3.79D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.98D-12 2.21D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.43D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.003075024 0.000535256 -0.000099189 2 1 0.000314990 0.000293029 -0.000064572 3 6 -0.000866158 -0.001470187 -0.000833024 4 1 -0.000076385 -0.000042910 -0.000267783 5 1 -0.000162576 -0.000275620 -0.000072077 6 6 0.011859228 0.000736526 -0.001009451 7 1 0.000913205 -0.000188729 -0.000006787 8 1 0.001600318 0.000427841 -0.000242457 9 6 -0.003075441 0.000529460 0.000098842 10 1 -0.000315388 0.000292459 0.000064509 11 6 0.000869222 -0.001469310 0.000833026 12 1 0.000076461 -0.000042825 0.000267854 13 1 0.000163114 -0.000275463 0.000072078 14 6 -0.011861453 0.000715735 0.001009704 15 1 -0.000912993 -0.000190343 0.000006827 16 1 -0.001601166 0.000425080 0.000242501 ------------------------------------------------------------------- Cartesian Forces: Max 0.011861453 RMS 0.002578925 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000547 at pt 68 Maximum DWI gradient std dev = 0.006285862 at pt 71 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 4.71233 # 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 1.442760 -0.022859 0.289341 2 1 0 1.908474 0.054567 1.256226 3 6 0 0.751848 1.212117 -0.226079 4 1 0 1.229837 2.108665 0.152255 5 1 0 0.788150 1.245300 -1.308674 6 6 0 1.390351 -1.188008 -0.321636 7 1 0 0.923230 -1.304628 -1.279144 8 1 0 1.812084 -2.076720 0.109702 9 6 0 -1.442732 -0.025323 -0.289333 10 1 0 -1.908606 0.051297 -1.256205 11 6 0 -0.753931 1.210840 0.226065 12 1 0 -1.233445 2.106565 -0.152291 13 1 0 -0.790292 1.243987 1.308659 14 6 0 -1.388293 -1.190380 0.321643 15 1 0 -0.920949 -1.306192 1.279140 16 1 0 -1.808504 -2.079818 -0.109682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075988 0.000000 3 C 1.506049 2.207925 0.000000 4 H 2.146514 2.428707 1.084163 0.000000 5 H 2.142521 3.041658 1.083712 1.753511 0.000000 6 C 1.316667 2.074148 2.485441 3.334425 2.694045 7 H 2.091169 3.040759 2.733554 3.713957 2.553674 8 H 2.094520 2.422022 3.471785 4.225904 3.754471 9 C 2.942947 3.691303 2.520206 3.448410 2.762314 10 H 3.691323 4.569729 3.080045 4.008285 2.949727 11 C 2.520212 3.080032 1.572198 2.178732 2.175920 12 H 3.448414 4.008275 2.178732 2.482038 2.483113 13 H 2.762323 2.949713 2.175922 2.483115 3.056455 14 C 3.062517 3.645821 3.263770 4.215091 3.650668 15 H 2.865967 3.139717 3.377249 4.190107 4.015957 16 H 3.867947 4.498580 4.172024 5.181073 4.385956 6 7 8 9 10 6 C 0.000000 7 H 1.071738 0.000000 8 H 1.074113 1.820736 0.000000 9 C 3.062554 2.866029 3.867982 0.000000 10 H 3.645876 3.139802 4.498633 1.075988 0.000000 11 C 3.263800 3.377293 4.172053 1.506049 2.207926 12 H 4.215115 4.190141 5.181096 2.146515 2.428702 13 H 3.650707 4.016008 4.385995 2.142523 3.041654 14 C 2.852135 2.814021 3.327602 1.316667 2.074148 15 H 2.813993 3.153699 3.070956 2.091169 3.040759 16 H 3.327599 3.070982 3.627230 2.094520 2.422022 11 12 13 14 15 11 C 0.000000 12 H 1.084163 0.000000 13 H 1.083712 1.753511 0.000000 14 C 2.485439 3.334432 2.694057 0.000000 15 H 2.733553 3.713967 2.553694 1.071738 0.000000 16 H 3.471784 4.225910 3.754481 1.074113 1.820735 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): 4.6362539 3.4714634 2.2624417 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7615990257 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-5524.chk" B after Tr= 0.000000 0.000121 0.000000 Rot= 1.000000 0.000000 -0.000075 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724111. 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. SCF Done: E(RHF) = -231.680108794 A.U. after 10 cycles NFock= 10 Conv=0.67D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700430. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.00D-02 4.33D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-03 1.23D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-05 8.26D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.60D-08 3.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.93D-10 3.67D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.79D-12 2.15D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.93D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.002884498 0.000533205 -0.000158292 2 1 0.000256396 0.000268244 -0.000048496 3 6 -0.000712081 -0.001438619 -0.000945085 4 1 -0.000071668 -0.000040931 -0.000281097 5 1 -0.000166188 -0.000274984 -0.000077926 6 6 0.010392542 0.000740921 -0.000715801 7 1 0.000849173 -0.000160304 -0.000013423 8 1 0.001355333 0.000385894 -0.000170222 9 6 -0.002884996 0.000527818 0.000158031 10 1 -0.000256770 0.000267780 0.000048446 11 6 0.000714988 -0.001437884 0.000945086 12 1 0.000071740 -0.000040847 0.000281151 13 1 0.000166712 -0.000274793 0.000077926 14 6 -0.010394596 0.000722740 0.000715993 15 1 -0.000848994 -0.000161801 0.000013456 16 1 -0.001356088 0.000383561 0.000170254 ------------------------------------------------------------------- Cartesian Forces: Max 0.010394596 RMS 0.002275511 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000510 at pt 68 Maximum DWI gradient std dev = 0.006255587 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 5.02662 # 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 1.450626 -0.021030 0.288950 2 1 0 1.916499 0.063280 1.255240 3 6 0 0.749885 1.208048 -0.228931 4 1 0 1.227642 2.107737 0.142551 5 1 0 0.782417 1.235899 -1.311860 6 6 0 1.418312 -1.185967 -0.323558 7 1 0 0.950533 -1.309541 -1.280131 8 1 0 1.856367 -2.067397 0.106297 9 6 0 -1.450600 -0.023509 -0.288942 10 1 0 -1.916644 0.059996 -1.255221 11 6 0 -0.751960 1.206774 0.228917 12 1 0 -1.231249 2.105640 -0.142585 13 1 0 -0.784542 1.234592 1.311845 14 6 0 -1.416261 -1.188387 0.323566 15 1 0 -0.948247 -1.311153 1.280128 16 1 0 -1.852805 -2.070573 -0.106276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076041 0.000000 3 C 1.506609 2.207770 0.000000 4 H 2.145415 2.427428 1.084293 0.000000 5 H 2.142187 3.041575 1.083775 1.753179 0.000000 6 C 1.316543 2.073984 2.487379 3.331981 2.691939 7 H 2.091021 3.040697 2.735605 3.711955 2.551183 8 H 2.094184 2.421461 3.473503 4.222364 3.751840 9 C 2.958222 3.705319 2.522394 3.449837 2.760224 10 H 3.705338 4.582075 3.079232 4.004191 2.944637 11 C 2.522398 3.079220 1.570085 2.176699 2.174662 12 H 3.449841 4.004181 2.176699 2.475369 2.485659 13 H 2.760231 2.944622 2.174663 2.485661 3.056008 14 C 3.095636 3.679942 3.277246 4.229352 3.658683 15 H 2.898524 3.177492 3.392239 4.209203 4.025056 16 H 3.907619 4.540342 4.187887 5.197052 4.396656 6 7 8 9 10 6 C 0.000000 7 H 1.071971 0.000000 8 H 1.074052 1.821281 0.000000 9 C 3.095669 2.898582 3.907650 0.000000 10 H 3.679993 3.177571 4.540390 1.076041 0.000000 11 C 3.277273 3.392278 4.187911 1.506609 2.207770 12 H 4.229373 4.209234 5.197071 2.145416 2.427423 13 H 3.658717 4.025101 4.396689 2.142189 3.041571 14 C 2.907504 2.861510 3.395579 1.316543 2.073984 15 H 2.861483 3.187522 3.132992 2.091021 3.040697 16 H 3.395578 3.133020 3.715260 2.094184 2.421461 11 12 13 14 15 11 C 0.000000 12 H 1.084293 0.000000 13 H 1.083775 1.753179 0.000000 14 C 2.487378 3.331987 2.691949 0.000000 15 H 2.735604 3.711964 2.551201 1.071970 0.000000 16 H 3.473501 4.222369 3.751849 1.074052 1.821280 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): 4.6538786 3.4039564 2.2385437 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2298123779 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-5524.chk" B after Tr= 0.000000 0.000111 0.000000 Rot= 1.000000 0.000000 -0.000060 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. 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. SCF Done: E(RHF) = -231.681622424 A.U. after 10 cycles NFock= 10 Conv=0.65D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700392. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.98D-02 4.34D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 1.18D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-05 8.24D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.25D-08 3.66D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.71D-10 3.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-12 2.08D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.50D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.002617279 0.000517707 -0.000200717 2 1 0.000198735 0.000243895 -0.000035048 3 6 -0.000616140 -0.001380158 -0.001033238 4 1 -0.000067177 -0.000040771 -0.000291863 5 1 -0.000170228 -0.000272572 -0.000080180 6 6 0.009095647 0.000732881 -0.000485090 7 1 0.000785708 -0.000135685 -0.000017032 8 1 0.001147607 0.000346434 -0.000111109 9 6 -0.002617822 0.000512854 0.000200518 10 1 -0.000199082 0.000243533 0.000035009 11 6 0.000618855 -0.001379484 0.001033242 12 1 0.000067248 -0.000040688 0.000291905 13 1 0.000170737 -0.000272352 0.000080179 14 6 -0.009097534 0.000717007 0.000485234 15 1 -0.000785558 -0.000137066 0.000017060 16 1 -0.001148275 0.000344463 0.000111130 ------------------------------------------------------------------- Cartesian Forces: Max 0.009097534 RMS 0.002004224 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000466 at pt 68 Maximum DWI gradient std dev = 0.006312319 at pt 36 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.34092 # 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 1.458622 -0.019021 0.288400 2 1 0 1.923425 0.072297 1.254631 3 6 0 0.747909 1.203638 -0.232413 4 1 0 1.225406 2.106810 0.131238 5 1 0 0.775743 1.225376 -1.315673 6 6 0 1.446113 -1.183731 -0.325068 7 1 0 0.979193 -1.314322 -1.281385 8 1 0 1.899075 -2.057795 0.104232 9 6 0 -1.458599 -0.021514 -0.288393 10 1 0 -1.923583 0.069000 -1.254612 11 6 0 -0.749975 1.202366 0.232399 12 1 0 -1.229012 2.104715 -0.131271 13 1 0 -0.777848 1.224079 1.315659 14 6 0 -1.444067 -1.186200 0.325076 15 1 0 -0.976901 -1.315984 1.281383 16 1 0 -1.895533 -2.061044 -0.104210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076096 0.000000 3 C 1.507068 2.207504 0.000000 4 H 2.144352 2.426620 1.084419 0.000000 5 H 2.141938 3.041912 1.083836 1.752904 0.000000 6 C 1.316453 2.073856 2.489098 3.329353 2.689702 7 H 2.090904 3.040667 2.737509 3.709483 2.548065 8 H 2.093924 2.421012 3.474977 4.218826 3.749296 9 C 2.973697 3.718576 2.524442 3.451049 2.757231 10 H 3.718594 4.593014 3.077200 3.998673 2.937226 11 C 2.524445 3.077188 1.568346 2.174945 2.173678 12 H 3.451051 3.998663 2.174945 2.468417 2.488994 13 H 2.757237 2.937210 2.173679 2.488995 3.055741 14 C 3.128779 3.713205 3.290422 4.243534 3.665422 15 H 2.932559 3.215576 3.408085 4.229481 4.034225 16 H 3.946436 4.580615 4.202662 5.212169 4.404988 6 7 8 9 10 6 C 0.000000 7 H 1.072198 0.000000 8 H 1.073993 1.821777 0.000000 9 C 3.128809 2.932612 3.946463 0.000000 10 H 3.713252 3.215650 4.580658 1.076096 0.000000 11 C 3.290446 3.408120 4.202684 1.507068 2.207505 12 H 4.243552 4.229509 5.212186 2.144353 2.426615 13 H 3.665452 4.034266 4.405016 2.141939 3.041908 14 C 2.962403 2.910210 3.461943 1.316454 2.073856 15 H 2.910184 3.223985 3.194872 2.090904 3.040667 16 H 3.461943 3.194900 3.800330 2.093924 2.421012 11 12 13 14 15 11 C 0.000000 12 H 1.084419 0.000000 13 H 1.083836 1.752904 0.000000 14 C 2.489097 3.329358 2.689711 0.000000 15 H 2.737508 3.709492 2.548081 1.072198 0.000000 16 H 3.474976 4.218831 3.749304 1.073993 1.821776 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): 4.6730597 3.3382131 2.2151885 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7150801907 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-5524.chk" B after Tr= 0.000000 0.000095 0.000000 Rot= 1.000000 0.000000 -0.000045 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. 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. SCF Done: E(RHF) = -231.682954327 A.U. after 10 cycles NFock= 10 Conv=0.61D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700392. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.96D-02 4.34D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-03 1.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-05 8.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.93D-08 3.67D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.52D-10 3.42D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-12 2.02D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.14D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.002313591 0.000489921 -0.000231789 2 1 0.000144241 0.000219650 -0.000024398 3 6 -0.000553078 -0.001302341 -0.001095809 4 1 -0.000063002 -0.000042303 -0.000298813 5 1 -0.000172808 -0.000267704 -0.000078536 6 6 0.007951536 0.000716730 -0.000307032 7 1 0.000724828 -0.000113998 -0.000018352 8 1 0.000971622 0.000310213 -0.000063647 9 6 -0.002314147 0.000485655 0.000231634 10 1 -0.000144556 0.000219384 0.000024366 11 6 0.000555580 -0.001301689 0.001095819 12 1 0.000063076 -0.000042222 0.000298846 13 1 0.000173299 -0.000267464 0.000078535 14 6 -0.007953267 0.000702888 0.000307142 15 1 -0.000724704 -0.000115266 0.000018376 16 1 -0.000972211 0.000308546 0.000063660 ------------------------------------------------------------------- Cartesian Forces: Max 0.007953267 RMS 0.001762378 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000421 at pt 68 Maximum DWI gradient std dev = 0.006524138 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 5.65521 # 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 1.466563 -0.016852 0.287691 2 1 0 1.929012 0.081549 1.254422 3 6 0 0.745856 1.198925 -0.236542 4 1 0 1.223158 2.105859 0.118260 5 1 0 0.768069 1.213719 -1.320107 6 6 0 1.473735 -1.181308 -0.326199 7 1 0 1.009178 -1.318960 -1.282924 8 1 0 1.940274 -2.047939 0.103493 9 6 0 -1.466542 -0.019360 -0.287685 10 1 0 -1.929182 0.078242 -1.254405 11 6 0 -0.747914 1.197656 0.236528 12 1 0 -1.226761 2.103767 -0.118292 13 1 0 -0.770153 1.212432 1.320093 14 6 0 -1.471695 -1.183825 0.326208 15 1 0 -1.006880 -1.320674 1.282923 16 1 0 -1.936750 -2.051259 -0.103471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076155 0.000000 3 C 1.507433 2.207116 0.000000 4 H 2.143328 2.426298 1.084541 0.000000 5 H 2.141778 3.042663 1.083894 1.752689 0.000000 6 C 1.316385 2.073752 2.490654 3.326529 2.687372 7 H 2.090817 3.040665 2.739342 3.706546 2.544401 8 H 2.093715 2.420637 3.476260 4.215271 3.746880 9 C 2.989008 3.730692 2.526172 3.451932 2.753156 10 H 3.730709 4.602161 3.073729 3.991577 2.927250 11 C 2.526174 3.073717 1.566891 2.173463 2.172919 12 H 3.451933 3.991568 2.173463 2.461313 2.493170 13 H 2.753160 2.927234 2.172920 2.493171 3.055615 14 C 3.161751 3.745338 3.303289 4.257639 3.670846 15 H 2.967888 3.253691 3.424798 4.250957 4.043434 16 H 3.984264 4.619184 4.216371 5.226453 4.410933 6 7 8 9 10 6 C 0.000000 7 H 1.072419 0.000000 8 H 1.073938 1.822224 0.000000 9 C 3.161777 2.967936 3.984287 0.000000 10 H 3.745381 3.253759 4.619223 1.076155 0.000000 11 C 3.303310 3.424830 4.216389 1.507433 2.207117 12 H 4.257655 4.250982 5.226467 2.143329 2.426294 13 H 3.670872 4.043471 4.410957 2.141779 3.042659 14 C 3.016819 2.960117 3.526730 1.316385 2.073752 15 H 2.960093 3.263137 3.256637 2.090817 3.040665 16 H 3.526731 3.256664 3.882545 2.093715 2.420637 11 12 13 14 15 11 C 0.000000 12 H 1.084541 0.000000 13 H 1.083894 1.752689 0.000000 14 C 2.490653 3.326535 2.687381 0.000000 15 H 2.739342 3.706555 2.544415 1.072419 0.000000 16 H 3.476259 4.215275 3.746887 1.073938 1.822224 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): 4.6936573 3.2745520 2.1925086 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2207590971 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-5524.chk" B after Tr= 0.000000 0.000073 0.000000 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724023. 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. SCF Done: E(RHF) = -231.684125945 A.U. after 10 cycles NFock= 10 Conv=0.56D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700308. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-02 4.35D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-03 1.11D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-05 8.12D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.63D-08 3.68D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-10 3.29D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-12 1.97D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.82D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.002003308 0.000451527 -0.000254049 2 1 0.000095063 0.000195450 -0.000016870 3 6 -0.000508145 -0.001212214 -0.001129533 4 1 -0.000059590 -0.000045358 -0.000300735 5 1 -0.000172664 -0.000259858 -0.000072823 6 6 0.006943856 0.000696070 -0.000173562 7 1 0.000667056 -0.000094409 -0.000017577 8 1 0.000822661 0.000277545 -0.000026824 9 6 -0.002003847 0.000447850 0.000253923 10 1 -0.000095344 0.000195270 0.000016843 11 6 0.000510424 -0.001211569 0.001129550 12 1 0.000059668 -0.000045277 0.000300761 13 1 0.000173133 -0.000259606 0.000072822 14 6 -0.006945444 0.000684016 0.000173646 15 1 -0.000666957 -0.000095570 0.000017597 16 1 -0.000823178 0.000276134 0.000026832 ------------------------------------------------------------------- Cartesian Forces: Max 0.006945444 RMS 0.001547505 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000375 at pt 68 Maximum DWI gradient std dev = 0.006985821 at pt 36 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 5.96951 # 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 1.474304 -0.014555 0.286826 2 1 0 1.933097 0.090946 1.254619 3 6 0 0.743689 1.193944 -0.241299 4 1 0 1.220906 2.104851 0.103656 5 1 0 0.759403 1.200963 -1.325111 6 6 0 1.501163 -1.178696 -0.326996 7 1 0 1.040440 -1.323424 -1.284767 8 1 0 1.980037 -2.037847 0.104017 9 6 0 -1.474287 -0.017077 -0.286821 10 1 0 -1.933281 0.087631 -1.254604 11 6 0 -0.745737 1.192678 0.241285 12 1 0 -1.224508 2.102762 -0.103687 13 1 0 -0.761463 1.199689 1.325097 14 6 0 -1.499129 -1.181261 0.327005 15 1 0 -1.038138 -1.325193 1.284767 16 1 0 -1.976533 -2.041236 -0.103995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076218 0.000000 3 C 1.507709 2.206597 0.000000 4 H 2.142346 2.426468 1.084657 0.000000 5 H 2.141708 3.043798 1.083948 1.752534 0.000000 6 C 1.316329 2.073659 2.492094 3.323505 2.684999 7 H 2.090760 3.040684 2.741172 3.703154 2.540302 8 H 2.093536 2.420299 3.477395 4.211677 3.744629 9 C 3.003875 3.741386 2.527462 3.452407 2.747915 10 H 3.741402 4.609240 3.068694 3.982831 2.914623 11 C 2.527463 3.068683 1.565657 2.172254 2.172352 12 H 3.452409 3.982822 2.172254 2.454190 2.498204 13 H 2.747918 2.914607 2.172352 2.498204 3.055591 14 C 3.194389 3.776129 3.315841 4.271652 3.674975 15 H 3.004334 3.291594 3.442359 4.273582 4.052663 16 H 4.021002 4.655882 4.229048 5.239921 4.414558 6 7 8 9 10 6 C 0.000000 7 H 1.072631 0.000000 8 H 1.073887 1.822625 0.000000 9 C 3.194413 3.004378 4.021022 0.000000 10 H 3.776169 3.291657 4.655918 1.076217 0.000000 11 C 3.315859 3.442387 4.229064 1.507709 2.206597 12 H 4.271665 4.273604 5.239933 2.142346 2.426463 13 H 3.674997 4.052695 4.414578 2.141709 3.043795 14 C 3.070746 3.011217 3.589995 1.316329 2.073659 15 H 3.011194 3.304995 3.318347 2.090761 3.040684 16 H 3.589997 3.318374 3.962036 2.093536 2.420299 11 12 13 14 15 11 C 0.000000 12 H 1.084657 0.000000 13 H 1.083948 1.752534 0.000000 14 C 2.492094 3.323510 2.685006 0.000000 15 H 2.741172 3.703163 2.540315 1.072631 0.000000 16 H 3.477394 4.211681 3.744635 1.073887 1.822625 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): 4.7155656 3.2131563 2.1705894 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7489843934 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-5524.chk" B after Tr= 0.000000 0.000049 0.000000 Rot= 1.000000 0.000000 -0.000013 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723969. 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. SCF Done: E(RHF) = -231.685156255 A.U. after 10 cycles NFock= 10 Conv=0.48D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700244. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-02 4.36D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-05 8.02D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.35D-08 3.67D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.18D-10 3.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.21D-12 1.91D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.53D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.001707547 0.000404262 -0.000268377 2 1 0.000052928 0.000171373 -0.000012633 3 6 -0.000471760 -0.001115441 -0.001131610 4 1 -0.000057212 -0.000049603 -0.000296675 5 1 -0.000168955 -0.000248695 -0.000063264 6 6 0.006057121 0.000673379 -0.000078211 7 1 0.000612125 -0.000076295 -0.000014803 8 1 0.000696701 0.000248516 0.000000124 9 6 -0.001708045 0.000401140 0.000268272 10 1 -0.000053174 0.000171267 0.000012610 11 6 0.000473818 -0.001114804 0.001131633 12 1 0.000057298 -0.000049521 0.000296697 13 1 0.000169398 -0.000248439 0.000063262 14 6 -0.006058583 0.000662894 0.000078276 15 1 -0.000612050 -0.000077354 0.000014820 16 1 -0.000697157 0.000247320 -0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.006058583 RMS 0.001357032 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000332 at pt 69 Maximum DWI gradient std dev = 0.007808768 at pt 72 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 6.28380 # 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 1.481751 -0.012167 0.285810 2 1 0 1.935624 0.100377 1.255201 3 6 0 0.741388 1.188727 -0.246625 4 1 0 1.218644 2.103746 0.087572 5 1 0 0.749824 1.187204 -1.330591 6 6 0 1.528391 -1.175888 -0.327516 7 1 0 1.072904 -1.327657 -1.286924 8 1 0 2.018471 -2.027530 0.105682 9 6 0 -1.481737 -0.014703 -0.285805 10 1 0 -1.935822 0.097058 -1.255187 11 6 0 -0.743427 1.187464 0.246611 12 1 0 -1.222245 2.101661 -0.087602 13 1 0 -0.751860 1.185944 1.330577 14 6 0 -1.526363 -1.178500 0.327526 15 1 0 -1.070597 -1.329483 1.286925 16 1 0 -2.014986 -2.030985 -0.105659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076284 0.000000 3 C 1.507903 2.205943 0.000000 4 H 2.141404 2.427118 1.084768 0.000000 5 H 2.141719 3.045264 1.084000 1.752436 0.000000 6 C 1.316279 2.073568 2.493456 3.320277 2.682635 7 H 2.090732 3.040718 2.743048 3.699325 2.535905 8 H 2.093371 2.419968 3.478415 4.208027 3.742573 9 C 3.018114 3.750506 2.528253 3.452433 2.741536 10 H 3.750521 4.614126 3.062090 3.972463 2.899448 11 C 2.528254 3.062078 1.564595 2.171310 2.171949 12 H 3.452434 3.972454 2.171310 2.447168 2.504058 13 H 2.741538 2.899433 2.171949 2.504058 3.055629 14 C 3.226581 3.805452 3.328078 4.285531 3.677897 15 H 3.041716 3.329095 3.460700 4.297224 4.061900 16 H 4.056605 4.690625 4.240756 5.252590 4.416035 6 7 8 9 10 6 C 0.000000 7 H 1.072831 0.000000 8 H 1.073840 1.822983 0.000000 9 C 3.226602 3.041756 4.056623 0.000000 10 H 3.805488 3.329152 4.690658 1.076284 0.000000 11 C 3.328094 3.460725 4.240769 1.507903 2.205944 12 H 4.285543 4.297244 5.252600 2.141405 2.427113 13 H 3.677917 4.061929 4.416053 2.141720 3.045261 14 C 3.124198 3.063476 3.651837 1.316279 2.073568 15 H 3.063454 3.349522 3.380081 2.090732 3.040718 16 H 3.651840 3.380107 4.038992 2.093370 2.419968 11 12 13 14 15 11 C 0.000000 12 H 1.084768 0.000000 13 H 1.084000 1.752435 0.000000 14 C 2.493455 3.320282 2.682641 0.000000 15 H 2.743048 3.699333 2.535916 1.072831 0.000000 16 H 3.478414 4.208031 3.742579 1.073840 1.822983 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): 4.7387221 3.1540718 2.1494622 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3005777500 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-5524.chk" B after Tr= 0.000000 0.000024 0.000000 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723879. 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. SCF Done: E(RHF) = -231.686061689 A.U. after 9 cycles NFock= 9 Conv=0.80D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700118. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-02 4.37D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-03 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-05 7.90D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.08D-08 3.66D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.03D-10 3.07D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D-12 1.85D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.25D-15 9.70D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.001439861 0.000349827 -0.000274954 2 1 0.000018939 0.000147562 -0.000011498 3 6 -0.000437479 -0.001016177 -0.001100829 4 1 -0.000055816 -0.000054487 -0.000286061 5 1 -0.000161237 -0.000234079 -0.000050592 6 6 0.005276651 0.000650037 -0.000015516 7 1 0.000559440 -0.000059269 -0.000010316 8 1 0.000590245 0.000222987 0.000017992 9 6 -0.001440299 0.000347202 0.000274864 10 1 -0.000019149 0.000147515 0.000011480 11 6 0.000439323 -0.001015556 0.001100857 12 1 0.000055909 -0.000054404 0.000286079 13 1 0.000161650 -0.000233829 0.000050590 14 6 -0.005278003 0.000640928 0.000015566 15 1 -0.000559386 -0.000060233 0.000010329 16 1 -0.000590648 0.000221974 -0.000017992 ------------------------------------------------------------------- Cartesian Forces: Max 0.005278003 RMS 0.001188181 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000292 at pt 69 Maximum DWI gradient std dev = 0.009077376 at pt 72 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 6.59811 # 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 1.488860 -0.009735 0.284653 2 1 0 1.936646 0.109716 1.256123 3 6 0 0.738955 1.183301 -0.252416 4 1 0 1.216347 2.102496 0.070266 5 1 0 0.739490 1.172593 -1.336410 6 6 0 1.555429 -1.172870 -0.327836 7 1 0 1.106465 -1.331582 -1.289401 8 1 0 2.055722 -2.016991 0.108294 9 6 0 -1.488849 -0.012283 -0.284649 10 1 0 -1.936858 0.106394 -1.256111 11 6 0 -0.740984 1.182042 0.252402 12 1 0 -1.219945 2.100415 -0.070295 13 1 0 -0.741501 1.171350 1.336396 14 6 0 -1.553407 -1.175529 0.327846 15 1 0 -1.104154 -1.333465 1.289404 16 1 0 -2.052256 -2.020510 -0.108272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076352 0.000000 3 C 1.508024 2.205162 0.000000 4 H 2.140501 2.428222 1.084872 0.000000 5 H 2.141798 3.046985 1.084047 1.752384 0.000000 6 C 1.316229 2.073470 2.494766 3.316849 2.680331 7 H 2.090730 3.040762 2.745002 3.695086 2.531358 8 H 2.093206 2.419622 3.479347 4.204304 3.740733 9 C 3.031643 3.758041 2.528551 3.452005 2.734159 10 H 3.758055 4.616856 3.054031 3.960606 2.882024 11 C 2.528552 3.054021 1.563670 2.170612 2.171685 12 H 3.452006 3.960598 2.170612 2.440345 2.510635 13 H 2.734160 2.882010 2.171685 2.510635 3.055688 14 C 3.258270 3.833278 3.340016 4.299225 3.679782 15 H 3.079855 3.366058 3.479709 4.321673 4.071148 16 H 4.091101 4.723428 4.251593 5.264487 4.415663 6 7 8 9 10 6 C 0.000000 7 H 1.073017 0.000000 8 H 1.073798 1.823301 0.000000 9 C 3.258289 3.079891 4.091117 0.000000 10 H 3.833311 3.366110 4.723458 1.076352 0.000000 11 C 3.340029 3.479731 4.251605 1.508024 2.205163 12 H 4.299235 4.321690 5.264496 2.140502 2.428218 13 H 3.679799 4.071174 4.415677 2.141799 3.046982 14 C 3.177229 3.116851 3.712421 1.316229 2.073470 15 H 3.116831 3.396628 3.441954 2.090730 3.040762 16 H 3.712424 3.441978 4.113684 2.093206 2.419622 11 12 13 14 15 11 C 0.000000 12 H 1.084872 0.000000 13 H 1.084047 1.752384 0.000000 14 C 2.494766 3.316853 2.680337 0.000000 15 H 2.745002 3.695094 2.531368 1.073017 0.000000 16 H 3.479347 4.204307 3.740737 1.073798 1.823300 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): 4.7631135 3.0972074 2.1290996 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8749243142 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-5524.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000017 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723879. 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. SCF Done: E(RHF) = -231.686856102 A.U. after 9 cycles NFock= 9 Conv=0.62D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700118. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.89D-02 4.39D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-03 1.00D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-05 7.76D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.82D-08 3.64D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.89D-10 2.97D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-12 1.79D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.03D-15 9.31D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.001207192 0.000289835 -0.000273858 2 1 -0.000006599 0.000124168 -0.000012841 3 6 -0.000401092 -0.000917278 -0.001038309 4 1 -0.000055040 -0.000059252 -0.000268805 5 1 -0.000149499 -0.000216118 -0.000036017 6 6 0.004588528 0.000626653 0.000019455 7 1 0.000508468 -0.000043121 -0.000004713 8 1 0.000500117 0.000200574 0.000027815 9 6 -0.001207554 0.000287639 0.000273781 10 1 0.000006425 0.000124165 0.000012827 11 6 0.000402734 -0.000916687 0.001038340 12 1 0.000055141 -0.000059168 0.000268819 13 1 0.000149877 -0.000215883 0.000036015 14 6 -0.004589786 0.000618751 -0.000019417 15 1 -0.000508437 -0.000043992 0.000004723 16 1 -0.000500475 0.000199714 -0.000027816 ------------------------------------------------------------------- Cartesian Forces: Max 0.004589786 RMS 0.001038057 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000256 at pt 69 Maximum DWI gradient std dev = 0.010815665 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 6.91242 # 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 1.495633 -0.007313 0.283379 2 1 0 1.936305 0.118814 1.257333 3 6 0 0.736416 1.177691 -0.258532 4 1 0 1.213980 2.101053 0.052094 5 1 0 0.728628 1.157333 -1.342401 6 6 0 1.582309 -1.169621 -0.328050 7 1 0 1.141011 -1.335092 -1.292212 8 1 0 2.091976 -2.006227 0.111599 9 6 0 -1.495625 -0.009873 -0.283375 10 1 0 -1.936529 0.115492 -1.257322 11 6 0 -0.738435 1.176435 0.258518 12 1 0 -1.217577 2.098975 -0.052122 13 1 0 -0.730613 1.156107 1.342388 14 6 0 -1.580294 -1.172326 0.328061 15 1 0 -1.138697 -1.337034 1.292216 16 1 0 -2.088530 -2.009809 -0.111577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076423 0.000000 3 C 1.508082 2.204269 0.000000 4 H 2.139633 2.429737 1.084968 0.000000 5 H 2.141928 3.048872 1.084088 1.752368 0.000000 6 C 1.316176 2.073360 2.496046 3.313229 2.678133 7 H 2.090751 3.040808 2.747047 3.690471 2.526808 8 H 2.093035 2.419244 3.480213 4.200497 3.739111 9 C 3.044477 3.764105 2.528425 3.451161 2.726024 10 H 3.764117 4.617613 3.044747 3.947498 2.862820 11 C 2.528425 3.044737 1.562859 2.170128 2.171539 12 H 3.451161 3.947490 2.170128 2.433790 2.517782 13 H 2.726025 2.862806 2.171539 2.517781 3.055729 14 C 3.289465 3.859671 3.351689 4.312672 3.680880 15 H 3.118590 3.402403 3.499244 4.346658 4.080438 16 H 4.124586 4.754392 4.261698 5.275657 4.413853 6 7 8 9 10 6 C 0.000000 7 H 1.073188 0.000000 8 H 1.073761 1.823580 0.000000 9 C 3.289482 3.118623 4.124599 0.000000 10 H 3.859700 3.402450 4.754419 1.076423 0.000000 11 C 3.351700 3.499264 4.261708 1.508083 2.204269 12 H 4.312681 4.346674 5.275664 2.139633 2.429734 13 H 3.680894 4.080461 4.413866 2.141929 3.048870 14 C 3.229945 3.171321 3.771978 1.316176 2.073360 15 H 3.171303 3.446206 3.504130 2.090752 3.040808 16 H 3.771980 3.504152 4.186461 2.093035 2.419244 11 12 13 14 15 11 C 0.000000 12 H 1.084967 0.000000 13 H 1.084088 1.752367 0.000000 14 C 2.496046 3.313233 2.678137 0.000000 15 H 2.747047 3.690478 2.526817 1.073188 0.000000 16 H 3.480213 4.200500 3.739114 1.073761 1.823580 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): 4.7887728 3.0423509 2.1094189 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4700080111 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-5524.chk" B after Tr= 0.000000 -0.000016 0.000000 Rot= 1.000000 0.000000 0.000031 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723795. 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. SCF Done: E(RHF) = -231.687550952 A.U. after 9 cycles NFock= 9 Conv=0.53D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700012. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.87D-02 4.41D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-03 9.65D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-05 7.59D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.56D-08 3.61D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-10 2.88D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-12 1.73D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.90D-15 9.38D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.001010748 0.000225882 -0.000265324 2 1 -0.000024105 0.000101332 -0.000015748 3 6 -0.000360454 -0.000820552 -0.000947642 4 1 -0.000054293 -0.000063082 -0.000245407 5 1 -0.000134161 -0.000195245 -0.000021050 6 6 0.003979680 0.000603381 0.000031412 7 1 0.000458805 -0.000027764 0.000001224 8 1 0.000423569 0.000180707 0.000030876 9 6 -0.001011023 0.000224046 0.000265259 10 1 0.000023966 0.000101361 0.000015738 11 6 0.000361909 -0.000820007 0.000947673 12 1 0.000054400 -0.000062998 0.000245419 13 1 0.000134501 -0.000195032 0.000021048 14 6 -0.003980857 0.000596542 -0.000031382 15 1 -0.000458794 -0.000028547 -0.000001217 16 1 -0.000423888 0.000179978 -0.000030878 ------------------------------------------------------------------- Cartesian Forces: Max 0.003980857 RMS 0.000903854 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000226 at pt 69 Maximum DWI gradient std dev = 0.012977610 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 7.22674 # 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 1.502110 -0.004962 0.282018 2 1 0 1.934798 0.127506 1.258784 3 6 0 0.733811 1.171917 -0.264804 4 1 0 1.211511 2.099369 0.033492 5 1 0 0.717522 1.141662 -1.348382 6 6 0 1.609090 -1.166113 -0.328276 7 1 0 1.176437 -1.338053 -1.295392 8 1 0 2.127450 -1.995235 0.115288 9 6 0 -1.502106 -0.007534 -0.282015 10 1 0 -1.935035 0.124185 -1.258775 11 6 0 -0.735820 1.170665 0.264790 12 1 0 -1.215105 2.097295 -0.033519 13 1 0 -0.719479 1.140455 1.348369 14 6 0 -1.607082 -1.168864 0.328287 15 1 0 -1.174120 -1.340057 1.295397 16 1 0 -2.124024 -1.998878 -0.115266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076493 0.000000 3 C 1.508092 2.203289 0.000000 4 H 2.138790 2.431610 1.085056 0.000000 5 H 2.142086 3.050835 1.084123 1.752371 0.000000 6 C 1.316121 2.073233 2.497304 3.309429 2.676068 7 H 2.090794 3.040854 2.749178 3.685517 2.522380 8 H 2.092854 2.418828 3.481028 4.196596 3.737694 9 C 3.056706 3.768900 2.527988 3.449972 2.717451 10 H 3.768911 4.616679 3.034545 3.933454 2.842419 11 C 2.527989 3.034536 1.562142 2.169813 2.171490 12 H 3.449972 3.933447 2.169813 2.427542 2.525300 13 H 2.717451 2.842407 2.171490 2.525300 3.055722 14 C 3.320223 3.884754 3.363152 4.325820 3.681512 15 H 3.157787 3.438088 3.519153 4.371875 4.089841 16 H 4.157208 4.783676 4.271244 5.286166 4.411117 6 7 8 9 10 6 C 0.000000 7 H 1.073343 0.000000 8 H 1.073727 1.823824 0.000000 9 C 3.320239 3.157816 4.157221 0.000000 10 H 3.884781 3.438131 4.783700 1.076493 0.000000 11 C 3.363163 3.519170 4.271252 1.508092 2.203290 12 H 4.325828 4.371889 5.286173 2.138791 2.431607 13 H 3.681525 4.089861 4.411127 2.142086 3.050832 14 C 3.282506 3.226908 3.830795 1.316121 2.073233 15 H 3.226891 3.498186 3.566831 2.090794 3.040854 16 H 3.830797 3.566851 4.257722 2.092854 2.418828 11 12 13 14 15 11 C 0.000000 12 H 1.085056 0.000000 13 H 1.084123 1.752371 0.000000 14 C 2.497304 3.309433 2.676072 0.000000 15 H 2.749178 3.685523 2.522388 1.073343 0.000000 16 H 3.481028 4.196599 3.737697 1.073727 1.823823 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): 4.8157734 2.9892038 2.0902951 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0826945393 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-5524.chk" B after Tr= 0.000000 -0.000028 0.000000 Rot= 1.000000 0.000000 0.000044 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723711. 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. SCF Done: E(RHF) = -231.688155682 A.U. after 9 cycles NFock= 9 Conv=0.50D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699898. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-02 4.42D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-03 9.30D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-05 7.40D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-08 3.58D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-10 2.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-12 1.66D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.75D-15 9.39D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000847437 0.000159455 -0.000249967 2 1 -0.000034750 0.000079173 -0.000019201 3 6 -0.000315082 -0.000727104 -0.000834848 4 1 -0.000052927 -0.000065213 -0.000216962 5 1 -0.000116059 -0.000172175 -0.000007235 6 6 0.003438223 0.000580273 0.000025025 7 1 0.000410435 -0.000013150 0.000006684 8 1 0.000358102 0.000162716 0.000028702 9 6 -0.000847618 0.000157916 0.000249913 10 1 0.000034645 0.000079220 0.000019195 11 6 0.000316361 -0.000726619 0.000834878 12 1 0.000053038 -0.000065129 0.000216972 13 1 0.000116357 -0.000171989 0.000007233 14 6 -0.003439330 0.000574375 -0.000025003 15 1 -0.000410446 -0.000013848 -0.000006680 16 1 -0.000358388 0.000162099 -0.000028705 ------------------------------------------------------------------- Cartesian Forces: Max 0.003439330 RMS 0.000783141 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000202 at pt 70 Maximum DWI gradient std dev = 0.015488148 at pt 72 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 7.54106 # 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 1.508345 -0.002757 0.280616 2 1 0 1.932321 0.135588 1.260459 3 6 0 0.731200 1.165998 -0.271042 4 1 0 1.208919 2.097402 0.014949 5 1 0 0.706492 1.125847 -1.354168 6 6 0 1.635846 -1.162308 -0.328652 7 1 0 1.212674 -1.340292 -1.299019 8 1 0 2.162359 -1.984017 0.119014 9 6 0 -1.508344 -0.005340 -0.280613 10 1 0 -1.932570 0.132271 -1.260451 11 6 0 -0.733199 1.164750 0.271029 12 1 0 -1.212510 2.095332 -0.014975 13 1 0 -0.708421 1.124657 1.354155 14 6 0 -1.633845 -1.165106 0.328663 15 1 0 -1.210356 -1.342357 1.299025 16 1 0 -2.158952 -1.987719 -0.118992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076563 0.000000 3 C 1.508068 2.202257 0.000000 4 H 2.137967 2.433788 1.085136 0.000000 5 H 2.142250 3.052793 1.084151 1.752380 0.000000 6 C 1.316064 2.073091 2.498542 3.305456 2.674142 7 H 2.090854 3.040895 2.751371 3.680254 2.518155 8 H 2.092663 2.418375 3.481803 4.192595 3.736451 9 C 3.068451 3.772657 2.527386 3.448536 2.708801 10 H 3.772667 4.614367 3.023771 3.918844 2.821457 11 C 2.527386 3.023763 1.561508 2.169617 2.171517 12 H 3.448536 3.918838 2.169618 2.421615 2.532964 13 H 2.708801 2.821446 2.171517 2.532964 3.055650 14 C 3.350630 3.908655 3.374482 4.338627 3.682059 15 H 3.197346 3.473072 3.539293 4.397009 4.099484 16 H 4.189132 4.811427 4.280424 5.296104 4.408029 6 7 8 9 10 6 C 0.000000 7 H 1.073482 0.000000 8 H 1.073697 1.824034 0.000000 9 C 3.350643 3.197372 4.189143 0.000000 10 H 3.908679 3.473109 4.811448 1.076563 0.000000 11 C 3.374491 3.539309 4.280431 1.508068 2.202257 12 H 4.338634 4.397022 5.296109 2.137967 2.433785 13 H 3.682070 4.099502 4.408038 2.142250 3.052792 14 C 3.335108 3.283703 3.889181 1.316064 2.073091 15 H 3.283689 3.552592 3.630338 2.090854 3.040895 16 H 3.889183 3.630356 4.327861 2.092663 2.418375 11 12 13 14 15 11 C 0.000000 12 H 1.085136 0.000000 13 H 1.084151 1.752380 0.000000 14 C 2.498542 3.305460 2.674145 0.000000 15 H 2.751371 3.680260 2.518161 1.073482 0.000000 16 H 3.481803 4.192598 3.736453 1.073697 1.824034 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): 4.8442132 2.9374343 2.0715856 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7092556796 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-5524.chk" B after Tr= 0.000000 -0.000031 0.000000 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723565. 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. SCF Done: E(RHF) = -231.688678283 A.U. after 9 cycles NFock= 9 Conv=0.52D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699696. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.83D-02 4.44D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-03 9.07D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-05 7.19D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.07D-08 3.54D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.55D-10 2.72D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-12 1.60D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.59D-15 9.33D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000711292 0.000091880 -0.000228843 2 1 -0.000040249 0.000057762 -0.000022379 3 6 -0.000265988 -0.000637546 -0.000707710 4 1 -0.000050374 -0.000065084 -0.000185057 5 1 -0.000096335 -0.000147842 0.000004108 6 6 0.002953905 0.000557512 0.000004984 7 1 0.000363728 0.000000789 0.000011104 8 1 0.000301604 0.000145921 0.000022954 9 6 -0.000711374 0.000090587 0.000228800 10 1 0.000040176 0.000057819 0.000022376 11 6 0.000267105 -0.000637133 0.000707737 12 1 0.000050485 -0.000065004 0.000185065 13 1 0.000096591 -0.000147687 -0.000004110 14 6 -0.002954949 0.000552452 -0.000004968 15 1 -0.000363758 0.000000172 -0.000011104 16 1 -0.000301859 0.000145402 -0.000022957 ------------------------------------------------------------------- Cartesian Forces: Max 0.002954949 RMS 0.000674053 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000185 at pt 70 Maximum DWI gradient std dev = 0.018286687 at pt 72 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 7.85539 # 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 1.514379 -0.000783 0.279230 2 1 0 1.929000 0.142806 1.262391 3 6 0 0.728653 1.159957 -0.277052 4 1 0 1.206208 2.095119 -0.003016 5 1 0 0.695883 1.110169 -1.359586 6 6 0 1.662654 -1.158161 -0.329342 7 1 0 1.249713 -1.341580 -1.303237 8 1 0 2.196878 -1.972589 0.122405 9 6 0 -1.514381 -0.003377 -0.279227 10 1 0 -1.929258 0.139494 -1.262385 11 6 0 -0.730641 1.158713 0.277038 12 1 0 -1.209794 2.093053 0.002990 13 1 0 -0.697785 1.108996 1.359573 14 6 0 -1.660661 -1.161004 0.329353 15 1 0 -1.247394 -1.343708 1.303244 16 1 0 -2.193491 -1.976351 -0.122383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076631 0.000000 3 C 1.508023 2.201207 0.000000 4 H 2.137156 2.436229 1.085211 0.000000 5 H 2.142398 3.054690 1.084174 1.752381 0.000000 6 C 1.316005 2.072937 2.499753 3.301312 2.672334 7 H 2.090929 3.040934 2.753588 3.674693 2.514155 8 H 2.092467 2.417897 3.482542 4.188485 3.735329 9 C 3.079817 3.775556 2.526767 3.446967 2.700449 10 H 3.775565 4.610928 3.012759 3.904052 2.800540 11 C 2.526767 3.012752 1.560947 2.169486 2.171604 12 H 3.446967 3.904047 2.169486 2.416011 2.540528 13 H 2.700449 2.800530 2.171604 2.540527 3.055509 14 C 3.380755 3.931430 3.385765 4.351062 3.682939 15 H 3.237198 3.507260 3.559556 4.421766 4.109562 16 H 4.220482 4.837701 4.289438 5.305570 4.405197 6 7 8 9 10 6 C 0.000000 7 H 1.073608 0.000000 8 H 1.073669 1.824212 0.000000 9 C 3.380767 3.237220 4.220492 0.000000 10 H 3.931451 3.507293 4.837720 1.076631 0.000000 11 C 3.385773 3.559569 4.289444 1.508023 2.201208 12 H 4.351068 4.421777 5.305575 2.137157 2.436226 13 H 3.682948 4.109577 4.405205 2.142398 3.054689 14 C 3.387965 3.341890 3.947417 1.316005 2.072937 15 H 3.341877 3.609611 3.694981 2.090930 3.040934 16 H 3.947419 3.694997 4.397189 2.092467 2.417896 11 12 13 14 15 11 C 0.000000 12 H 1.085211 0.000000 13 H 1.084174 1.752381 0.000000 14 C 2.499753 3.301315 2.672337 0.000000 15 H 2.753588 3.674698 2.514160 1.073608 0.000000 16 H 3.482542 4.188488 3.735331 1.073669 1.824212 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): 4.8741924 2.8867388 2.0531599 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3460525072 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-5524.chk" B after Tr= 0.000000 -0.000027 0.000000 Rot= 1.000000 0.000000 0.000068 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723509. 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. SCF Done: E(RHF) = -231.689125904 A.U. after 9 cycles NFock= 9 Conv=0.65D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699620. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-02 4.45D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-03 8.84D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-05 6.95D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.91D-08 3.49D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.49D-10 2.66D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-12 1.53D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.42D-15 9.16D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000595274 0.000024232 -0.000203508 2 1 -0.000042585 0.000037098 -0.000024929 3 6 -0.000215240 -0.000552217 -0.000574873 4 1 -0.000046264 -0.000062421 -0.000151568 5 1 -0.000076288 -0.000123266 0.000012073 6 6 0.002518529 0.000535599 -0.000023984 7 1 0.000319384 0.000014156 0.000014373 8 1 0.000252407 0.000129705 0.000015305 9 6 -0.000595254 0.000023147 0.000203475 10 1 0.000042544 0.000037161 0.000024930 11 6 0.000216205 -0.000551882 0.000574897 12 1 0.000046370 -0.000062347 0.000151575 13 1 0.000076500 -0.000123143 -0.000012075 14 6 -0.002519517 0.000531291 0.000023994 15 1 -0.000319433 0.000013616 -0.000014377 16 1 -0.000252634 0.000129270 -0.000015308 ------------------------------------------------------------------- Cartesian Forces: Max 0.002519517 RMS 0.000575395 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000172 at pt 70 Maximum DWI gradient std dev = 0.021391169 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 8.16971 # 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 1.520216 0.000855 0.277932 2 1 0 1.924826 0.148831 1.264678 3 6 0 0.726247 1.153828 -0.282634 4 1 0 1.203415 2.092496 -0.019865 5 1 0 0.686048 1.094931 -1.364478 6 6 0 1.689580 -1.153615 -0.330536 7 1 0 1.287618 -1.341617 -1.308268 8 1 0 2.231107 -1.961000 0.125079 9 6 0 -1.520220 -0.001750 -0.277929 10 1 0 -1.925092 0.145525 -1.264673 11 6 0 -0.728224 1.152588 0.282621 12 1 0 -1.206997 2.090435 0.019840 13 1 0 -0.687924 1.093774 1.364465 14 6 0 -1.687595 -1.156505 0.330547 15 1 0 -1.285302 -1.343810 1.308277 16 1 0 -2.227741 -1.964820 -0.125057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076696 0.000000 3 C 1.507968 2.200178 0.000000 4 H 2.136354 2.438917 1.085280 0.000000 5 H 2.142510 3.056491 1.084191 1.752366 0.000000 6 C 1.315948 2.072780 2.500920 3.296985 2.670594 7 H 2.091019 3.040973 2.755777 3.668815 2.510341 8 H 2.092272 2.417412 3.483244 4.184255 3.734261 9 C 3.090831 3.777651 2.526261 3.445381 2.692752 10 H 3.777659 4.606462 3.001779 3.889447 2.780177 11 C 2.526261 3.001773 1.560449 2.169367 2.171733 12 H 3.445381 3.889442 2.169368 2.410740 2.547740 13 H 2.692752 2.780168 2.171733 2.547740 3.055312 14 C 3.410616 3.952984 3.397097 4.363111 3.684597 15 H 3.277295 3.540451 3.579877 4.445882 4.120351 16 H 4.251289 4.862375 4.298470 5.314670 4.403227 6 7 8 9 10 6 C 0.000000 7 H 1.073721 0.000000 8 H 1.073642 1.824360 0.000000 9 C 3.410626 3.277315 4.251297 0.000000 10 H 3.953002 3.540480 4.862391 1.076696 0.000000 11 C 3.397103 3.579889 4.298476 1.507968 2.200178 12 H 4.363116 4.445892 5.314674 2.136354 2.438915 13 H 3.684605 4.120364 4.403234 2.142510 3.056490 14 C 3.441271 3.401746 4.005703 1.315948 2.072780 15 H 3.401735 3.669636 3.761119 2.091019 3.040973 16 H 4.005705 3.761132 4.465860 2.092272 2.417412 11 12 13 14 15 11 C 0.000000 12 H 1.085280 0.000000 13 H 1.084191 1.752366 0.000000 14 C 2.500920 3.296988 2.670596 0.000000 15 H 2.755777 3.668820 2.510345 1.073721 0.000000 16 H 3.483244 4.184257 3.734262 1.073642 1.824360 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): 4.9057837 2.8369026 2.0349300 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9902519863 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-5524.chk" B after Tr= 0.000000 -0.000014 0.000000 Rot= 1.000000 0.000000 0.000082 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723481. 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. SCF Done: E(RHF) = -231.689505393 A.U. after 9 cycles NFock= 9 Conv=0.77D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699582. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.78D-02 4.46D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-03 8.60D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-05 6.70D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.88D-08 3.44D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.43D-10 2.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-12 1.46D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.27D-15 8.87D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000493054 -0.000042830 -0.000176069 2 1 -0.000043664 0.000017118 -0.000027152 3 6 -0.000165537 -0.000471408 -0.000444673 4 1 -0.000040480 -0.000057218 -0.000118376 5 1 -0.000057188 -0.000099405 0.000016245 6 6 0.002126218 0.000515429 -0.000057247 7 1 0.000278328 0.000027143 0.000017090 8 1 0.000209353 0.000113614 0.000007286 9 6 -0.000492931 -0.000043733 0.000176044 10 1 0.000043654 0.000017183 0.000027155 11 6 0.000166360 -0.000471151 0.000444693 12 1 0.000040578 -0.000057153 0.000118382 13 1 0.000057360 -0.000099313 -0.000016246 14 6 -0.002127156 0.000511798 0.000057252 15 1 -0.000278395 0.000026673 -0.000017096 16 1 -0.000209552 0.000113253 -0.000007289 ------------------------------------------------------------------- Cartesian Forces: Max 0.002127156 RMS 0.000486644 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000165 at pt 35 Maximum DWI gradient std dev = 0.025003198 at pt 48 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 8.48400 # 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 1.525791 0.002024 0.276804 2 1 0 1.919605 0.153233 1.267490 3 6 0 0.724066 1.147664 -0.287592 4 1 0 1.200622 2.089520 -0.035042 5 1 0 0.677342 1.080467 -1.368705 6 6 0 1.716657 -1.148608 -0.332452 7 1 0 1.326536 -1.340019 -1.314425 8 1 0 2.265028 -1.949335 0.126649 9 6 0 -1.525796 -0.000591 -0.276803 10 1 0 -1.919876 0.149935 -1.267486 11 6 0 -0.726032 1.146427 0.287580 12 1 0 -1.204199 2.087463 0.035017 13 1 0 -0.679193 1.079324 1.368693 14 6 0 -1.714682 -1.151544 0.332463 15 1 0 -1.324225 -1.342278 1.314435 16 1 0 -2.261681 -1.953214 -0.126627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076760 0.000000 3 C 1.507912 2.199202 0.000000 4 H 2.135562 2.441872 1.085348 0.000000 5 H 2.142570 3.058187 1.084207 1.752332 0.000000 6 C 1.315894 2.072629 2.502022 3.292449 2.668852 7 H 2.091122 3.041022 2.757884 3.662569 2.506622 8 H 2.092085 2.416946 3.483901 4.179887 3.733167 9 C 3.101398 3.778794 2.525961 3.443888 2.686030 10 H 3.778801 4.600840 2.991001 3.875360 2.760739 11 C 2.525962 2.990995 1.560002 2.169217 2.171886 12 H 3.443888 3.875356 2.169217 2.405842 2.554344 13 H 2.686030 2.760732 2.171886 2.554344 3.055085 14 C 3.440128 3.973003 3.408565 4.374763 3.687496 15 H 3.317592 3.572281 3.600250 4.469136 4.132216 16 H 4.281432 4.885063 4.307672 5.323498 4.402709 6 7 8 9 10 6 C 0.000000 7 H 1.073827 0.000000 8 H 1.073615 1.824480 0.000000 9 C 3.440136 3.317609 4.281439 0.000000 10 H 3.973018 3.572305 4.885076 1.076760 0.000000 11 C 3.408570 3.600260 4.307677 1.507912 2.199202 12 H 4.374767 4.469144 5.323502 2.135562 2.441869 13 H 3.687503 4.132227 4.402714 2.142571 3.058186 14 C 3.495168 3.463635 4.064101 1.315894 2.072629 15 H 3.463626 3.733289 3.829111 2.091122 3.041023 16 H 4.064102 3.829122 4.533791 2.092085 2.416946 11 12 13 14 15 11 C 0.000000 12 H 1.085348 0.000000 13 H 1.084207 1.752332 0.000000 14 C 2.502022 3.292451 2.668854 0.000000 15 H 2.757883 3.662573 2.506625 1.073827 0.000000 16 H 3.483901 4.179889 3.733168 1.073615 1.824480 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): 4.9389939 2.7878544 2.0168774 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6404708363 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-5524.chk" B after Tr= 0.000000 0.000007 0.000000 Rot= 1.000000 0.000000 0.000098 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723397. 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. SCF Done: E(RHF) = -231.689823722 A.U. after 9 cycles NFock= 9 Conv=0.93D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699476. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-02 4.47D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-03 8.33D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-05 6.42D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.84D-08 3.38D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-10 2.63D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-12 1.39D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-15 8.45D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000400603 -0.000109053 -0.000148939 2 1 -0.000045027 -0.000002358 -0.000030204 3 6 -0.000119561 -0.000395526 -0.000324145 4 1 -0.000033191 -0.000049725 -0.000087128 5 1 -0.000040095 -0.000077055 0.000016720 6 6 0.001773407 0.000498392 -0.000090455 7 1 0.000241551 0.000040046 0.000020677 8 1 0.000171845 0.000097328 0.000000158 9 6 -0.000400379 -0.000109792 0.000148922 10 1 0.000045047 -0.000002290 0.000030210 11 6 0.000120251 -0.000395344 0.000324161 12 1 0.000033276 -0.000049671 0.000087132 13 1 0.000040228 -0.000076991 -0.000016721 14 6 -0.001774303 0.000495369 0.000090457 15 1 -0.000241637 0.000039639 -0.000020685 16 1 -0.000172015 0.000097032 -0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.001774303 RMS 0.000407908 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000181 at pt 39 Maximum DWI gradient std dev = 0.029719155 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 8.79826 # 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 1.530958 0.002562 0.275939 2 1 0 1.912938 0.155463 1.271059 3 6 0 0.722193 1.141546 -0.291732 4 1 0 1.197956 2.086191 -0.047965 5 1 0 0.670121 1.067163 -1.372145 6 6 0 1.743859 -1.143072 -0.335327 7 1 0 1.366672 -1.336313 -1.322094 8 1 0 2.298468 -1.937738 0.126737 9 6 0 -1.530963 -0.000062 -0.275937 10 1 0 -1.913211 0.152176 -1.271056 11 6 0 -0.724149 1.140311 0.291719 12 1 0 -1.201528 2.084138 0.047941 13 1 0 -0.671950 1.066032 1.372133 14 6 0 -1.741894 -1.146055 0.335338 15 1 0 -1.364370 -1.338641 1.322105 16 1 0 -2.295142 -1.941675 -0.126716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076824 0.000000 3 C 1.507858 2.198306 0.000000 4 H 2.134786 2.445145 1.085416 0.000000 5 H 2.142568 3.059790 1.084222 1.752278 0.000000 6 C 1.315846 2.072500 2.503034 3.287663 2.667029 7 H 2.091240 3.041092 2.759852 3.655872 2.502875 8 H 2.091912 2.416525 3.484501 4.175362 3.731969 9 C 3.111259 3.778602 2.525911 3.442589 2.680562 10 H 3.778608 4.593666 2.980483 3.862088 2.742449 11 C 2.525911 2.980479 1.559590 2.168999 2.172046 12 H 3.442589 3.862085 2.168999 2.401400 2.560069 13 H 2.680562 2.742443 2.172046 2.560068 3.054868 14 C 3.469065 3.990904 3.420242 4.386006 3.692107 15 H 3.358007 3.602179 3.620709 4.491333 4.145604 16 H 4.310595 4.905068 4.317150 5.332132 4.404201 6 7 8 9 10 6 C 0.000000 7 H 1.073928 0.000000 8 H 1.073587 1.824574 0.000000 9 C 3.469072 3.358020 4.310601 0.000000 10 H 3.990917 3.602199 4.905080 1.076824 0.000000 11 C 3.420247 3.620717 4.317154 1.507858 2.198306 12 H 4.386010 4.491340 5.332135 2.134787 2.445143 13 H 3.692112 4.145612 4.404206 2.142568 3.059790 14 C 3.549687 3.527955 4.122476 1.315846 2.072500 15 H 3.527948 3.801367 3.899257 2.091240 3.041092 16 H 4.122477 3.899267 4.600599 2.091912 2.416525 11 12 13 14 15 11 C 0.000000 12 H 1.085416 0.000000 13 H 1.084222 1.752278 0.000000 14 C 2.503034 3.287665 2.667031 0.000000 15 H 2.759852 3.655876 2.502878 1.073928 0.000000 16 H 3.484501 4.175364 3.731970 1.073587 1.824574 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): 4.9737191 2.7397092 1.9990728 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2972407919 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-5524.chk" B after Tr= 0.000000 0.000035 0.000000 Rot= 1.000000 0.000000 0.000118 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723369. 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. SCF Done: E(RHF) = -231.690088263 A.U. after 10 cycles NFock= 10 Conv=0.19D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699438. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.73D-02 4.48D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-03 8.04D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-05 6.12D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.82D-08 3.32D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-10 2.61D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-12 1.33D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.99D-15 8.44D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000317075 -0.000174449 -0.000124510 2 1 -0.000047694 -0.000021588 -0.000036203 3 6 -0.000079535 -0.000325249 -0.000218301 4 1 -0.000024849 -0.000040430 -0.000059082 5 1 -0.000025713 -0.000056822 0.000014105 6 6 0.001458601 0.000486200 -0.000119895 7 1 0.000209999 0.000053292 0.000027543 8 1 0.000139750 0.000080742 -0.000005274 9 6 -0.000316747 -0.000175039 0.000124499 10 1 0.000047745 -0.000021515 0.000036212 11 6 0.000080102 -0.000325130 0.000218314 12 1 0.000024918 -0.000040390 0.000059085 13 1 0.000025811 -0.000056782 -0.000014106 14 6 -0.001459465 0.000483720 0.000119894 15 1 -0.000210106 0.000052939 -0.000027555 16 1 -0.000139891 0.000080502 0.000005272 ------------------------------------------------------------------- Cartesian Forces: Max 0.001459465 RMS 0.000339868 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000164 at pt 55 Maximum DWI gradient std dev = 0.036928667 at pt 144 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 9.11246 # 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 1.535490 0.002280 0.275423 2 1 0 1.904265 0.154873 1.275632 3 6 0 0.720713 1.135592 -0.294859 4 1 0 1.195589 2.082525 -0.058021 5 1 0 0.664735 1.055472 -1.374685 6 6 0 1.771071 -1.136950 -0.339396 7 1 0 1.408216 -1.329965 -1.331678 8 1 0 2.331085 -1.926413 0.124994 9 6 0 -1.535494 -0.000352 -0.275422 10 1 0 -1.904536 0.151600 -1.275630 11 6 0 -0.722658 1.134360 0.294846 12 1 0 -1.199154 2.080476 0.057997 13 1 0 -0.666543 1.054349 1.374673 14 6 0 -1.769117 -1.139980 0.339407 15 1 0 -1.405927 -1.332364 1.331689 16 1 0 -2.327779 -1.930405 -0.124973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076892 0.000000 3 C 1.507806 2.197509 0.000000 4 H 2.134043 2.448814 1.085487 0.000000 5 H 2.142495 3.061322 1.084241 1.752212 0.000000 6 C 1.315806 2.072405 2.503933 3.282586 2.665055 7 H 2.091375 3.041197 2.761635 3.648630 2.498985 8 H 2.091759 2.416174 3.485032 4.170663 3.730603 9 C 3.119997 3.776481 2.526107 3.441577 2.676593 10 H 3.776485 4.584312 2.970199 3.849911 2.725426 11 C 2.526107 2.970195 1.559190 2.168687 2.172192 12 H 3.441577 3.849908 2.168687 2.397552 2.564624 13 H 2.676593 2.725421 2.172192 2.564623 3.054713 14 C 3.497039 4.005858 3.432167 4.396813 3.698886 15 H 3.398368 3.629379 3.641299 4.512277 4.160993 16 H 4.338253 4.921410 4.326951 5.340619 4.408218 6 7 8 9 10 6 C 0.000000 7 H 1.074031 0.000000 8 H 1.073557 1.824645 0.000000 9 C 3.497044 3.398379 4.338258 0.000000 10 H 4.005868 3.629395 4.921420 1.076892 0.000000 11 C 3.432171 3.641306 4.326954 1.507806 2.197509 12 H 4.396816 4.512282 5.340621 2.134043 2.448813 13 H 3.698890 4.161000 4.408221 2.142495 3.061321 14 C 3.604679 3.595006 4.180444 1.315806 2.072405 15 H 3.595000 3.874653 3.971683 2.091375 3.041197 16 H 4.180445 3.971691 4.665567 2.091759 2.416174 11 12 13 14 15 11 C 0.000000 12 H 1.085487 0.000000 13 H 1.084241 1.752212 0.000000 14 C 2.503933 3.282588 2.665056 0.000000 15 H 2.761635 3.648633 2.498987 1.074031 0.000000 16 H 3.485032 4.170664 3.730603 1.073557 1.824645 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): 5.0096972 2.6927971 1.9816834 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9632178289 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-5524.chk" B after Tr= 0.000000 0.000068 0.000000 Rot= 1.000000 0.000000 0.000144 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723225. 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. SCF Done: E(RHF) = -231.690306915 A.U. after 10 cycles NFock= 10 Conv=0.20D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699248. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.70D-02 4.48D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 7.71D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-05 5.79D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.80D-08 3.26D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-10 2.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-12 1.29D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.88D-15 8.43D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000244567 -0.000238619 -0.000104617 2 1 -0.000052230 -0.000040802 -0.000048121 3 6 -0.000046852 -0.000261486 -0.000130044 4 1 -0.000016255 -0.000030202 -0.000035123 5 1 -0.000014322 -0.000039171 0.000009598 6 6 0.001181919 0.000480284 -0.000142905 7 1 0.000184502 0.000067338 0.000040898 8 1 0.000113111 0.000064045 -0.000008818 9 6 -0.000244139 -0.000239080 0.000104612 10 1 0.000052311 -0.000040721 0.000048133 11 6 0.000047309 -0.000261419 0.000130054 12 1 0.000016306 -0.000030176 0.000035125 13 1 0.000014389 -0.000039149 -0.000009599 14 6 -0.001182763 0.000478279 0.000142901 15 1 -0.000184631 0.000067029 -0.000040912 16 1 -0.000113223 0.000063850 0.000008817 ------------------------------------------------------------------- Cartesian Forces: Max 0.001182763 RMS 0.000283683 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000172 at pt 63 Maximum DWI gradient std dev = 0.049274041 at pt 144 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 = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 9.42658 # 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 1.539116 0.000987 0.275324 2 1 0 1.892999 0.150807 1.281395 3 6 0 0.719701 1.129953 -0.296800 4 1 0 1.193711 2.078562 -0.064622 5 1 0 0.661491 1.045886 -1.376234 6 6 0 1.798057 -1.130214 -0.344838 7 1 0 1.451221 -1.320472 -1.343478 8 1 0 2.362376 -1.915620 0.121148 9 6 0 -1.539117 -0.001652 -0.275324 10 1 0 -1.893261 0.147553 -1.281394 11 6 0 -0.721636 1.128723 0.296787 12 1 0 -1.197270 2.076516 0.064599 13 1 0 -0.663283 1.044768 1.376223 14 6 0 -1.796116 -1.133289 0.344849 15 1 0 -1.448950 -1.322944 1.343489 16 1 0 -2.359089 -1.919666 -0.121128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076967 0.000000 3 C 1.507758 2.196828 0.000000 4 H 2.133352 2.452958 1.085565 0.000000 5 H 2.142355 3.062804 1.084267 1.752143 0.000000 6 C 1.315775 2.072356 2.504699 3.277193 2.662888 7 H 2.091530 3.041346 2.763194 3.640771 2.494874 8 H 2.091628 2.415907 3.485481 4.165786 3.729032 9 C 3.127097 3.771742 2.526510 3.440935 2.674325 10 H 3.771745 4.572052 2.960085 3.839105 2.709751 11 C 2.526510 2.960083 1.558782 2.168264 2.172304 12 H 3.440935 3.839103 2.168264 2.394471 2.567721 13 H 2.674325 2.709748 2.172304 2.567721 3.054676 14 C 3.523519 4.016913 3.444316 4.407122 3.708202 15 H 3.438358 3.653001 3.662007 4.531741 4.178781 16 H 4.363723 4.932968 4.337048 5.348963 4.415166 6 7 8 9 10 6 C 0.000000 7 H 1.074139 0.000000 8 H 1.073527 1.824701 0.000000 9 C 3.523523 3.438366 4.363727 0.000000 10 H 4.016921 3.653014 4.932976 1.076967 0.000000 11 C 3.444319 3.662012 4.337050 1.507758 2.196828 12 H 4.407124 4.531745 5.348965 2.133352 2.452957 13 H 3.708205 4.178786 4.415169 2.142355 3.062804 14 C 3.659748 3.664789 4.237350 1.315775 2.072356 15 H 3.664785 3.953579 4.046182 2.091530 3.041346 16 H 4.237351 4.046188 4.727679 2.091628 2.415907 11 12 13 14 15 11 C 0.000000 12 H 1.085565 0.000000 13 H 1.084267 1.752143 0.000000 14 C 2.504698 3.277195 2.662888 0.000000 15 H 2.763193 3.640773 2.494875 1.074139 0.000000 16 H 3.485481 4.165788 3.729032 1.073527 1.824701 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): 5.0464849 2.6476535 1.9649601 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6429741710 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-5524.chk" B after Tr= 0.000000 0.000107 0.000000 Rot= 1.000000 0.000000 0.000175 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723195. 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. SCF Done: E(RHF) = -231.690488017 A.U. after 10 cycles NFock= 10 Conv=0.20D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699206. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.66D-02 4.49D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-03 7.36D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.47D-06 5.44D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-08 3.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.28D-10 2.58D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-12 1.28D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.78D-15 8.38D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000186554 -0.000299870 -0.000090025 2 1 -0.000058759 -0.000059877 -0.000069058 3 6 -0.000021943 -0.000205119 -0.000060485 4 1 -0.000008571 -0.000020493 -0.000015879 5 1 -0.000005750 -0.000024481 0.000005130 6 6 0.000944477 0.000480728 -0.000158274 7 1 0.000165543 0.000082312 0.000063953 8 1 0.000091781 0.000047922 -0.000011044 9 6 -0.000186028 -0.000300226 0.000090024 10 1 0.000058871 -0.000059784 0.000069071 11 6 0.000022300 -0.000205092 0.000060493 12 1 0.000008605 -0.000020480 0.000015881 13 1 0.000005792 -0.000024473 -0.000005130 14 6 -0.000945315 0.000479131 0.000158270 15 1 -0.000165695 0.000082035 -0.000063969 16 1 -0.000091865 0.000047764 0.000011043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000945315 RMS 0.000240624 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000174 at pt 83 Maximum DWI gradient std dev = 0.070533314 at pt 192 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 = 0.31404 NET REACTION COORDINATE UP TO THIS POINT = 9.74062 # 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 1.541595 -0.001454 0.275656 2 1 0 1.878737 0.142790 1.288356 3 6 0 0.719202 1.124786 -0.297450 4 1 0 1.192486 2.074365 -0.067356 5 1 0 0.660568 1.038827 -1.376750 6 6 0 1.824485 -1.122886 -0.351697 7 1 0 1.495487 -1.307515 -1.357527 8 1 0 2.391785 -1.905621 0.115097 9 6 0 -1.541592 -0.004098 -0.275656 10 1 0 -1.878983 0.139559 -1.288356 11 6 0 -0.721129 1.123556 0.297438 12 1 0 -1.196039 2.072321 0.067333 13 1 0 -0.662347 1.037709 1.376739 14 6 0 -1.822557 -1.126007 0.351708 15 1 0 -1.493239 -1.310063 1.357540 16 1 0 -2.388515 -1.909717 -0.115077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077048 0.000000 3 C 1.507713 2.196274 0.000000 4 H 2.132736 2.457617 1.085653 0.000000 5 H 2.142158 3.064247 1.084304 1.752082 0.000000 6 C 1.315753 2.072354 2.505319 3.271496 2.660534 7 H 2.091700 3.041540 2.764502 3.632281 2.490538 8 H 2.091519 2.415728 3.485842 4.160757 3.727264 9 C 3.132090 3.763822 2.527062 3.440724 2.673875 10 H 3.763824 4.556305 2.950107 3.829914 2.695517 11 C 2.527062 2.950105 1.558347 2.167726 2.172365 12 H 3.440724 3.829912 2.167726 2.392320 2.569139 13 H 2.673874 2.695515 2.172365 2.569139 3.054801 14 C 3.547946 4.023273 3.456590 4.416841 3.720212 15 H 3.477520 3.672300 3.682713 4.549484 4.199108 16 H 4.386332 4.938810 4.347342 5.357123 4.425227 6 7 8 9 10 6 C 0.000000 7 H 1.074255 0.000000 8 H 1.073499 1.824747 0.000000 9 C 3.547949 3.477526 4.386334 0.000000 10 H 4.023279 3.672310 4.938816 1.077048 0.000000 11 C 3.456592 3.682717 4.347343 1.507713 2.196274 12 H 4.416842 4.549487 5.357124 2.132736 2.457616 13 H 3.720215 4.199112 4.425229 2.142158 3.064247 14 C 3.714257 3.736823 4.292372 1.315753 2.072354 15 H 3.736819 4.037831 4.122107 2.091700 3.041540 16 H 4.292373 4.122111 4.785840 2.091519 2.415728 11 12 13 14 15 11 C 0.000000 12 H 1.085653 0.000000 13 H 1.084304 1.752082 0.000000 14 C 2.505319 3.271497 2.660534 0.000000 15 H 2.764502 3.632283 2.490539 1.074255 0.000000 16 H 3.485842 4.160758 3.727264 1.073499 1.824747 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): 5.0835248 2.6049121 1.9491792 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3419937572 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-5524.chk" B after Tr= 0.000000 0.000148 0.000000 Rot= 1.000000 0.000000 0.000207 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723108. 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. SCF Done: E(RHF) = -231.690639917 A.U. after 10 cycles NFock= 10 Conv=0.21D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699090. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-02 4.50D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-03 6.97D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.90D-06 5.05D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-08 3.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.26D-10 2.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-12 1.27D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-15 8.27D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000145334 -0.000354269 -0.000080282 2 1 -0.000066805 -0.000077903 -0.000100213 3 6 -0.000004198 -0.000156727 -0.000009324 4 1 -0.000003172 -0.000013284 -0.000001744 5 1 0.000000542 -0.000013023 0.000003077 6 6 0.000747492 0.000485056 -0.000166352 7 1 0.000152774 0.000097451 0.000097742 8 1 0.000075028 0.000033606 -0.000013067 9 6 -0.000144720 -0.000354550 0.000080284 10 1 0.000066947 -0.000077794 0.000100228 11 6 0.000004471 -0.000156728 0.000009329 12 1 0.000003194 -0.000013279 0.000001745 13 1 -0.000000520 -0.000013025 -0.000003077 14 6 -0.000748331 0.000483796 0.000166346 15 1 -0.000152950 0.000097196 -0.000097758 16 1 -0.000075087 0.000033477 0.000013066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000748331 RMS 0.000211122 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000195 at pt 95 Maximum DWI gradient std dev = 0.103483827 at pt 287 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 = 0.31400 NET REACTION COORDINATE UP TO THIS POINT = 10.05462 # 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 1.542812 -0.005067 0.276357 2 1 0 1.861447 0.130737 1.296279 3 6 0 0.719206 1.120194 -0.296833 4 1 0 1.191988 2.070004 -0.066189 5 1 0 0.661911 1.034473 -1.376274 6 6 0 1.850027 -1.115045 -0.359827 7 1 0 1.540580 -1.291121 -1.373492 8 1 0 2.418903 -1.896591 0.106984 9 6 0 -1.542802 -0.007712 -0.276356 10 1 0 -1.861672 0.127535 -1.296279 11 6 0 -0.721125 1.118964 0.296821 12 1 0 -1.195532 2.067960 0.066166 13 1 0 -0.663682 1.033353 1.376263 14 6 0 -1.848112 -1.118210 0.359839 15 1 0 -1.538362 -1.293745 1.373505 16 1 0 -2.415649 -1.900734 -0.106964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077132 0.000000 3 C 1.507676 2.195848 0.000000 4 H 2.132214 2.462773 1.085752 0.000000 5 H 2.141920 3.065643 1.084354 1.752036 0.000000 6 C 1.315737 2.072388 2.505797 3.265545 2.658047 7 H 2.091875 3.041762 2.765554 3.623220 2.486052 8 H 2.091431 2.415623 3.486119 4.155621 3.725347 9 C 3.134728 3.752501 2.527702 3.440952 2.675206 10 H 3.752503 4.536847 2.940271 3.822453 2.682798 11 C 2.527702 2.940270 1.557877 2.167084 2.172366 12 H 3.440952 3.822452 2.167084 2.391187 2.568818 13 H 2.675206 2.682796 2.172366 2.568818 3.055104 14 C 3.569934 4.024627 3.468832 4.425880 3.734748 15 H 3.515403 3.686979 3.703208 4.565341 4.221739 16 H 4.405667 4.938574 4.357680 5.365022 4.438238 6 7 8 9 10 6 C 0.000000 7 H 1.074372 0.000000 8 H 1.073474 1.824789 0.000000 9 C 3.569936 3.515408 4.405669 0.000000 10 H 4.024631 3.686986 4.938578 1.077132 0.000000 11 C 3.468834 3.703210 4.357681 1.507676 2.195848 12 H 4.425881 4.565343 5.365023 2.132214 2.462773 13 H 3.734750 4.221742 4.438239 2.141920 3.065643 14 C 3.767514 3.810193 4.344793 1.315737 2.072388 15 H 3.810190 4.126243 4.198504 2.091875 3.041762 16 H 4.344794 4.198507 4.839285 2.091431 2.415623 11 12 13 14 15 11 C 0.000000 12 H 1.085752 0.000000 13 H 1.084354 1.752036 0.000000 14 C 2.505797 3.265545 2.658047 0.000000 15 H 2.765554 3.623221 2.486053 1.074372 0.000000 16 H 3.486119 4.155621 3.725347 1.073474 1.824789 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): 5.1203467 2.5650748 1.9345405 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0647912063 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-5524.chk" B after Tr= 0.000000 0.000188 0.000000 Rot= 1.000000 0.000000 0.000237 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723052. 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. SCF Done: E(RHF) = -231.690770221 A.U. after 10 cycles NFock= 10 Conv=0.24D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699022. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.58D-02 4.51D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 6.55D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.30D-06 4.63D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.80D-08 3.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.26D-10 2.56D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-12 1.27D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-15 8.10D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000120057 -0.000396847 -0.000074219 2 1 -0.000075010 -0.000093164 -0.000138880 3 6 0.000007788 -0.000116560 0.000025185 4 1 -0.000000951 -0.000010148 0.000007363 5 1 0.000005216 -0.000004806 0.000005065 6 6 0.000590810 0.000488888 -0.000168483 7 1 0.000144576 0.000110949 0.000139129 8 1 0.000061735 0.000022427 -0.000015881 9 6 -0.000119374 -0.000397078 0.000074223 10 1 0.000075176 -0.000093040 0.000138895 11 6 -0.000007585 -0.000116579 -0.000025181 12 1 0.000000968 -0.000010146 -0.000007362 13 1 -0.000005208 -0.000004816 -0.000005064 14 6 -0.000591651 0.000487893 0.000168477 15 1 -0.000144773 0.000110706 -0.000139145 16 1 -0.000061774 0.000022320 0.000015880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591651 RMS 0.000193556 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000234 at pt 15 Maximum DWI gradient std dev = 0.146619661 at pt 283 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 = 0.31402 NET REACTION COORDINATE UP TO THIS POINT = 10.36864 # 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 1.542826 -0.009746 0.277295 2 1 0 1.841480 0.115006 1.304729 3 6 0 0.719644 1.116186 -0.295112 4 1 0 1.192168 2.065530 -0.061528 5 1 0 0.665213 1.032665 -1.374934 6 6 0 1.874501 -1.106795 -0.368925 7 1 0 1.586015 -1.271655 -1.390744 8 1 0 2.443649 -1.888538 0.097175 9 6 0 -1.542807 -0.012392 -0.277294 10 1 0 -1.841677 0.111838 -1.304730 11 6 0 -0.721555 1.114955 0.295100 12 1 0 -1.195705 2.063486 0.061506 13 1 0 -0.666982 1.031539 1.374923 14 6 0 -1.872600 -1.110002 0.368937 15 1 0 -1.583831 -1.274357 1.390756 16 1 0 -2.440409 -1.892724 -0.097154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077209 0.000000 3 C 1.507648 2.195535 0.000000 4 H 2.131791 2.468362 1.085861 0.000000 5 H 2.141654 3.066969 1.084414 1.752007 0.000000 6 C 1.315723 2.072440 2.506150 3.259405 2.655507 7 H 2.092040 3.041984 2.766369 3.613687 2.481535 8 H 2.091360 2.415571 3.486324 4.150428 3.723354 9 C 3.135077 3.737972 2.528377 3.441570 2.678117 10 H 3.737973 4.513860 2.930598 3.816632 2.671582 11 C 2.528377 2.930598 1.557372 2.166359 2.172306 12 H 3.441570 3.816631 2.166359 2.391041 2.566899 13 H 2.678117 2.671581 2.172306 2.566899 3.055562 14 C 3.589442 4.021287 3.480891 4.434198 3.751347 15 H 3.551763 3.697362 3.723284 4.579317 4.246127 16 H 4.421762 4.932629 4.367913 5.372584 4.453707 6 7 8 9 10 6 C 0.000000 7 H 1.074484 0.000000 8 H 1.073453 1.824824 0.000000 9 C 3.589444 3.551766 4.421763 0.000000 10 H 4.021290 3.697367 4.932632 1.077209 0.000000 11 C 3.480892 3.723286 4.367913 1.507648 2.195535 12 H 4.434198 4.579319 5.372585 2.131791 2.468362 13 H 3.751348 4.246129 4.453708 2.141654 3.066969 14 C 3.819060 3.883893 4.394313 1.315723 2.072440 15 H 3.883892 4.217188 4.274479 2.092040 3.041984 16 H 4.394313 4.274481 4.887924 2.091360 2.415571 11 12 13 14 15 11 C 0.000000 12 H 1.085861 0.000000 13 H 1.084414 1.752007 0.000000 14 C 2.506150 3.259405 2.655507 0.000000 15 H 2.766368 3.613688 2.481535 1.074484 0.000000 16 H 3.486324 4.150428 3.723354 1.073453 1.824824 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1567992 2.5282839 1.9210753 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8130527419 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-5524.chk" B after Tr= 0.000000 0.000222 0.000000 Rot= 1.000000 0.000000 0.000262 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723022. 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. SCF Done: E(RHF) = -231.690885062 A.U. after 10 cycles NFock= 10 Conv=0.25D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698980. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-02 4.51D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.43D-04 6.11D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.28D-06 4.19D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.82D-08 3.17D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.26D-10 2.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-12 1.26D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.57D-15 7.99D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000107071 -0.000424761 -0.000070871 2 1 -0.000081497 -0.000104030 -0.000179116 3 6 0.000015614 -0.000084657 0.000046157 4 1 -0.000001620 -0.000011050 0.000012221 5 1 0.000008729 0.000000545 0.000010688 6 6 0.000471333 0.000488749 -0.000166034 7 1 0.000138476 0.000120844 0.000181728 8 1 0.000050991 0.000014971 -0.000019613 9 6 -0.000106343 -0.000424963 0.000070876 10 1 0.000081680 -0.000103893 0.000179129 11 6 -0.000015466 -0.000084687 -0.000046155 12 1 0.000001639 -0.000011047 -0.000012220 13 1 -0.000008730 0.000000529 -0.000010688 14 6 -0.000472171 0.000487956 0.000166027 15 1 -0.000138689 0.000120610 -0.000181743 16 1 -0.000051017 0.000014883 0.000019613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488749 RMS 0.000184289 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000313 at pt 17 Maximum DWI gradient std dev = 0.193790973 at pt 279 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 = 0.31411 NET REACTION COORDINATE UP TO THIS POINT = 10.68275 # 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 1.541823 -0.015308 0.278310 2 1 0 1.819395 0.096223 1.313218 3 6 0 0.720409 1.112681 -0.292536 4 1 0 1.192894 2.060960 -0.054073 5 1 0 0.670022 1.032982 -1.372908 6 6 0 1.897928 -1.098223 -0.378636 7 1 0 1.631443 -1.249662 -1.408577 8 1 0 2.466278 -1.881320 0.086125 9 6 0 -1.541795 -0.017952 -0.278310 10 1 0 -1.819559 0.093092 -1.313218 11 6 0 -0.722314 1.111448 0.292524 12 1 0 -1.196423 2.058914 0.054051 13 1 0 -0.671792 1.031847 1.372897 14 6 0 -1.896043 -1.101469 0.378648 15 1 0 -1.629298 -1.252441 1.408589 16 1 0 -2.463050 -1.885544 -0.086105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077274 0.000000 3 C 1.507629 2.195314 0.000000 4 H 2.131460 2.474304 1.085975 0.000000 5 H 2.141371 3.068199 1.084479 1.751987 0.000000 6 C 1.315710 2.072495 2.506404 3.253130 2.652991 7 H 2.092187 3.042186 2.766983 3.603779 2.477108 8 H 2.091303 2.415551 3.486471 4.145206 3.721352 9 C 3.133454 3.720698 2.529051 3.442482 2.682303 10 H 3.720699 4.487779 2.921094 3.812194 2.661761 11 C 2.529051 2.921093 1.556838 2.165577 2.172193 12 H 3.442482 3.812193 2.165577 2.391763 2.563664 13 H 2.682303 2.661760 2.172193 2.563664 3.056127 14 C 3.606763 4.014022 3.492673 4.441817 3.769419 15 H 3.586647 3.704251 3.742826 4.591598 4.271623 16 H 4.435041 4.921874 4.377942 5.379763 4.470995 6 7 8 9 10 6 C 0.000000 7 H 1.074582 0.000000 8 H 1.073436 1.824849 0.000000 9 C 3.606764 3.586649 4.435042 0.000000 10 H 4.014024 3.704254 4.921876 1.077274 0.000000 11 C 3.492674 3.742827 4.377942 1.507629 2.195314 12 H 4.441818 4.591599 5.379763 2.131460 2.474304 13 H 3.769420 4.271624 4.470996 2.141371 3.068199 14 C 3.868813 3.957182 4.441124 1.315710 2.072495 15 H 3.957181 4.309160 4.349499 2.092187 3.042186 16 H 4.441124 4.349500 4.932338 2.091303 2.415551 11 12 13 14 15 11 C 0.000000 12 H 1.085975 0.000000 13 H 1.084479 1.751987 0.000000 14 C 2.506404 3.253130 2.652991 0.000000 15 H 2.766983 3.603780 2.477108 1.074582 0.000000 16 H 3.486471 4.145207 3.721352 1.073436 1.824849 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): 5.1931121 2.4942918 1.9086452 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5852578083 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-5524.chk" B after Tr= 0.000000 0.000250 0.000000 Rot= 1.000000 0.000000 0.000279 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. 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. SCF Done: E(RHF) = -231.690988806 A.U. after 10 cycles NFock= 10 Conv=0.25D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-02 4.52D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.66D-04 5.65D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.32D-06 4.04D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.84D-08 3.14D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.28D-10 2.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-12 1.30D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.52D-15 8.14D-09. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000102107 -0.000439210 -0.000069821 2 1 -0.000084890 -0.000109983 -0.000215390 3 6 0.000020535 -0.000060627 0.000057370 4 1 -0.000003957 -0.000014451 0.000014085 5 1 0.000011261 0.000003691 0.000017948 6 6 0.000382746 0.000484109 -0.000159941 7 1 0.000132348 0.000126240 0.000219797 8 1 0.000042371 0.000010750 -0.000023611 9 6 -0.000101354 -0.000439398 0.000069827 10 1 0.000085082 -0.000109838 0.000215400 11 6 -0.000020430 -0.000060665 -0.000057369 12 1 0.000003982 -0.000014444 -0.000014085 13 1 -0.000011267 0.000003671 -0.000017947 14 6 -0.000383575 0.000483464 0.000159935 15 1 -0.000132568 0.000126014 -0.000219809 16 1 -0.000042389 0.000010677 0.000023611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484109 RMS 0.000179451 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000368 at pt 21 Maximum DWI gradient std dev = 0.238367316 at pt 275 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 10.99695 # 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 1.540041 -0.021560 0.279256 2 1 0 1.795763 0.075052 1.321321 3 6 0 0.721394 1.109552 -0.289359 4 1 0 1.194007 2.056285 -0.044569 5 1 0 0.675880 1.034920 -1.370375 6 6 0 1.920474 -1.089381 -0.388649 7 1 0 1.676700 -1.225674 -1.426387 8 1 0 2.487224 -1.874713 0.074254 9 6 0 -1.540002 -0.024202 -0.279256 10 1 0 -1.795890 0.071962 -1.321321 11 6 0 -0.723295 1.108318 0.289347 12 1 0 -1.197528 2.054237 0.044548 13 1 0 -0.677653 1.033775 1.370364 14 6 0 -1.918604 -1.092666 0.388660 15 1 0 -1.674596 -1.228531 1.426400 16 1 0 -2.484008 -1.878973 -0.074235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077323 0.000000 3 C 1.507621 2.195165 0.000000 4 H 2.131207 2.480534 1.086088 0.000000 5 H 2.141076 3.069317 1.084544 1.751971 0.000000 6 C 1.315700 2.072548 2.506583 3.246746 2.650557 7 H 2.092316 3.042362 2.767440 3.593560 2.472865 8 H 2.091258 2.415549 3.486576 4.139961 3.719393 9 C 3.130273 3.701219 2.529706 3.443589 2.687455 10 H 3.701220 4.459096 2.911745 3.808821 2.653176 11 C 2.529706 2.911745 1.556287 2.164760 2.172040 12 H 3.443589 3.808820 2.164760 2.393196 2.559428 13 H 2.687455 2.653175 2.172039 2.559428 3.056747 14 C 3.622356 4.003741 3.504150 4.448812 3.788426 15 H 3.620305 3.708606 3.761812 4.602461 4.297662 16 H 4.446112 4.907365 4.387729 5.386551 4.489504 6 7 8 9 10 6 C 0.000000 7 H 1.074664 0.000000 8 H 1.073421 1.824863 0.000000 9 C 3.622357 3.620306 4.446113 0.000000 10 H 4.003742 3.708608 4.907366 1.077323 0.000000 11 C 3.504150 3.761813 4.387730 1.507621 2.195165 12 H 4.448812 4.602462 5.386551 2.131207 2.480534 13 H 3.788427 4.297662 4.489504 2.141076 3.069317 14 C 3.916981 4.029677 4.485730 1.315700 2.072548 15 H 4.029676 4.401089 4.423415 2.092316 3.042362 16 H 4.485730 4.423416 4.973452 2.091258 2.415550 11 12 13 14 15 11 C 0.000000 12 H 1.086088 0.000000 13 H 1.084544 1.751971 0.000000 14 C 2.506583 3.246746 2.650557 0.000000 15 H 2.767440 3.593560 2.472865 1.074664 0.000000 16 H 3.486576 4.139962 3.719393 1.073421 1.824863 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): 5.2297592 2.4626292 1.8970207 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3778824767 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.65D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-5524.chk" B after Tr= 0.000000 0.000271 0.000000 Rot= 1.000000 0.000000 0.000289 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. 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. SCF Done: E(RHF) = -231.691084255 A.U. after 10 cycles NFock= 10 Conv=0.24D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698824. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-02 4.53D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.93D-04 5.19D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.36D-06 4.00D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.87D-08 3.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.29D-10 2.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-12 1.38D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.47D-15 8.24D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000101953 -0.000443905 -0.000070844 2 1 -0.000084874 -0.000111635 -0.000245151 3 6 0.000023399 -0.000043381 0.000062231 4 1 -0.000006725 -0.000018599 0.000014161 5 1 0.000012894 0.000005325 0.000024895 6 6 0.000317085 0.000476435 -0.000150877 7 1 0.000125106 0.000127485 0.000250826 8 1 0.000035650 0.000008726 -0.000027143 9 6 -0.000101193 -0.000444089 0.000070850 10 1 0.000085067 -0.000111489 0.000245159 11 6 -0.000023324 -0.000043423 -0.000062230 12 1 0.000006757 -0.000018587 -0.000014161 13 1 -0.000012904 0.000005302 -0.000024895 14 6 -0.000317901 0.000475900 0.000150871 15 1 -0.000125327 0.000127270 -0.000250835 16 1 -0.000035666 0.000008665 0.000027143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476435 RMS 0.000176440 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000413 at pt 23 Maximum DWI gradient std dev = 0.277030472 at pt 272 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 11.31121 # 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 1.537696 -0.028341 0.280021 2 1 0 1.771057 0.052049 1.328725 3 6 0 0.722514 1.106676 -0.285792 4 1 0 1.195368 2.051482 -0.033646 5 1 0 0.682412 1.038025 -1.367481 6 6 0 1.942343 -1.080296 -0.398734 7 1 0 1.721744 -1.200120 -1.443734 8 1 0 2.506940 -1.868500 0.061882 9 6 0 -1.537645 -0.030979 -0.280020 10 1 0 -1.771144 0.049000 -1.328725 11 6 0 -0.724410 1.105439 0.285781 12 1 0 -1.198882 2.049431 0.033625 13 1 0 -0.684189 1.036869 1.367470 14 6 0 -1.940489 -1.083618 0.398745 15 1 0 -1.719685 -1.203053 1.443747 16 1 0 -2.503734 -1.872793 -0.061863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077358 0.000000 3 C 1.507623 2.195073 0.000000 4 H 2.131018 2.487008 1.086199 0.000000 5 H 2.140773 3.070313 1.084606 1.751951 0.000000 6 C 1.315696 2.072597 2.506708 3.240261 2.648241 7 H 2.092431 3.042513 2.767778 3.583062 2.468870 8 H 2.091221 2.415558 3.486649 4.134683 3.717508 9 C 3.125920 3.680009 2.530338 3.444808 2.693323 10 H 3.680009 4.428233 2.902537 3.806227 2.645677 11 C 2.530338 2.902537 1.555727 2.163927 2.171857 12 H 3.444808 3.806226 2.163927 2.395196 2.554467 13 H 2.693323 2.645677 2.171857 2.554467 3.057377 14 C 3.636685 3.991263 3.515333 4.455269 3.807956 15 H 3.653044 3.711306 3.780276 4.612182 4.323829 16 H 4.455564 4.890051 4.397279 5.392967 4.508772 6 7 8 9 10 6 C 0.000000 7 H 1.074731 0.000000 8 H 1.073407 1.824869 0.000000 9 C 3.636685 3.653045 4.455564 0.000000 10 H 3.991264 3.711307 4.890051 1.077358 0.000000 11 C 3.515333 3.780276 4.397279 1.507623 2.195073 12 H 4.455269 4.612182 5.392967 2.131018 2.487007 13 H 3.807957 4.323829 4.508773 2.140773 3.070313 14 C 3.963883 4.101250 4.528702 1.315696 2.072597 15 H 4.101250 4.492325 4.496301 2.092431 3.042513 16 H 4.528702 4.496302 5.012204 2.091221 2.415558 11 12 13 14 15 11 C 0.000000 12 H 1.086199 0.000000 13 H 1.084606 1.751951 0.000000 14 C 2.506708 3.240261 2.648241 0.000000 15 H 2.767778 3.583062 2.468870 1.074731 0.000000 16 H 3.486649 4.134683 3.717508 1.073407 1.824869 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): 5.2672752 2.4327989 1.8859662 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1869478025 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-5524.chk" B after Tr= 0.000000 0.000286 0.000000 Rot= 1.000000 0.000000 0.000295 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. 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. SCF Done: E(RHF) = -231.691173065 A.U. after 10 cycles NFock= 10 Conv=0.23D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.40D-02 4.54D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.27D-04 5.10D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.41D-06 3.96D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.90D-08 3.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.31D-10 2.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.45D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.42D-15 8.31D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000104719 -0.000442484 -0.000073588 2 1 -0.000081887 -0.000110028 -0.000268469 3 6 0.000024791 -0.000031346 0.000063178 4 1 -0.000009219 -0.000022414 0.000013272 5 1 0.000013753 0.000005992 0.000030550 6 6 0.000266706 0.000467234 -0.000139384 7 1 0.000116499 0.000125496 0.000275033 8 1 0.000030519 0.000007949 -0.000029835 9 6 -0.000103962 -0.000442668 0.000073593 10 1 0.000082076 -0.000109886 0.000268475 11 6 -0.000024737 -0.000031390 -0.000063178 12 1 0.000009257 -0.000022398 -0.000013272 13 1 -0.000013763 0.000005968 -0.000030550 14 6 -0.000267505 0.000466783 0.000139379 15 1 -0.000116716 0.000125295 -0.000275040 16 1 -0.000030533 0.000007897 0.000029835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467234 RMS 0.000173961 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000449 at pt 23 Maximum DWI gradient std dev = 0.309840089 at pt 269 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 11.62549 # 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 1.534960 -0.035531 0.280524 2 1 0 1.745634 0.027624 1.335216 3 6 0 0.723706 1.103948 -0.281990 4 1 0 1.196876 2.046527 -0.021775 5 1 0 0.689342 1.041948 -1.364336 6 6 0 1.963723 -1.070976 -0.408736 7 1 0 1.766586 -1.173302 -1.460322 8 1 0 2.525802 -1.862500 0.049227 9 6 0 -1.534897 -0.038164 -0.280523 10 1 0 -1.745679 0.024619 -1.335217 11 6 0 -0.725596 1.102709 0.281978 12 1 0 -1.200381 2.044474 0.021753 13 1 0 -0.691126 1.040780 1.364325 14 6 0 -1.961885 -1.074335 0.408747 15 1 0 -1.764573 -1.176313 1.460335 16 1 0 -2.522606 -1.866825 -0.049208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077381 0.000000 3 C 1.507636 2.195032 0.000000 4 H 2.130881 2.493698 1.086305 0.000000 5 H 2.140466 3.071187 1.084664 1.751925 0.000000 6 C 1.315699 2.072645 2.506791 3.233670 2.646066 7 H 2.092539 3.042647 2.768020 3.572295 2.465158 8 H 2.091191 2.415574 3.486698 4.129356 3.715719 9 C 3.120705 3.657434 2.530950 3.446080 2.699727 10 H 3.657434 4.395508 2.893458 3.804192 2.639154 11 C 2.530950 2.893458 1.555165 2.163090 2.171656 12 H 3.446080 3.804191 2.163090 2.397653 2.548990 13 H 2.699727 2.639153 2.171656 2.548990 3.057986 14 C 3.650134 3.977229 3.526249 4.461267 3.827725 15 H 3.685139 3.713041 3.798265 4.620987 4.349844 16 H 4.463878 4.870672 4.406612 5.399040 4.528481 6 7 8 9 10 6 C 0.000000 7 H 1.074787 0.000000 8 H 1.073393 1.824867 0.000000 9 C 3.650134 3.685140 4.463878 0.000000 10 H 3.977230 3.713042 4.870672 1.077381 0.000000 11 C 3.526249 3.798265 4.406612 1.507636 2.195032 12 H 4.461267 4.620988 5.399040 2.130881 2.493698 13 H 3.827725 4.349844 4.528481 2.140466 3.071187 14 C 4.009823 4.171896 4.570535 1.315699 2.072645 15 H 4.171895 4.582503 4.568303 2.092539 3.042647 16 H 4.570535 4.568303 5.049369 2.091191 2.415574 11 12 13 14 15 11 C 0.000000 12 H 1.086305 0.000000 13 H 1.084664 1.751925 0.000000 14 C 2.506791 3.233670 2.646066 0.000000 15 H 2.768020 3.572296 2.465158 1.074787 0.000000 16 H 3.486698 4.129356 3.715719 1.073393 1.824867 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): 5.3061422 2.4043834 1.8752853 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0089718844 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-5524.chk" B after Tr= 0.000000 0.000298 0.000000 Rot= 1.000000 0.000000 0.000297 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. 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. SCF Done: E(RHF) = -231.691256084 A.U. after 10 cycles NFock= 10 Conv=0.24D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-02 4.55D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.29D-04 5.33D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.45D-06 4.07D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-08 3.07D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-10 2.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.52D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.38D-15 8.36D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000109445 -0.000437277 -0.000077556 2 1 -0.000076581 -0.000106070 -0.000286547 3 6 0.000025124 -0.000022925 0.000061671 4 1 -0.000011211 -0.000025498 0.000011861 5 1 0.000013992 0.000006047 0.000034744 6 6 0.000225364 0.000457149 -0.000125841 7 1 0.000106615 0.000121139 0.000293783 8 1 0.000026562 0.000007795 -0.000031633 9 6 -0.000108697 -0.000437467 0.000077562 10 1 0.000076764 -0.000105937 0.000286551 11 6 -0.000025084 -0.000022969 -0.000061671 12 1 0.000011255 -0.000025479 -0.000011860 13 1 -0.000014002 0.000006022 -0.000034744 14 6 -0.000226146 0.000456767 0.000125836 15 1 -0.000106823 0.000120954 -0.000293788 16 1 -0.000026575 0.000007750 0.000031633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457149 RMS 0.000171449 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000480 at pt 23 Maximum DWI gradient std dev = 0.338603730 at pt 267 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 11.93980 # 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 1.531961 -0.043046 0.280712 2 1 0 1.719752 0.002072 1.340653 3 6 0 0.724927 1.101292 -0.278060 4 1 0 1.198457 2.041402 -0.009285 5 1 0 0.696481 1.046437 -1.361016 6 6 0 1.984757 -1.061424 -0.418555 7 1 0 1.811244 -1.145434 -1.475958 8 1 0 2.544095 -1.856579 0.036432 9 6 0 -1.531885 -0.045674 -0.280711 10 1 0 -1.719753 -0.000889 -1.340653 11 6 0 -0.726813 1.100051 0.278049 12 1 0 -1.201954 2.039346 0.009263 13 1 0 -0.698273 1.045256 1.361005 14 6 0 -1.982935 -1.064818 0.418566 15 1 0 -1.809279 -1.148521 1.475970 16 1 0 -2.540910 -1.860936 -0.036413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077393 0.000000 3 C 1.507661 2.195038 0.000000 4 H 2.130786 2.500590 1.086406 0.000000 5 H 2.140157 3.071937 1.084718 1.751889 0.000000 6 C 1.315709 2.072694 2.506840 3.226964 2.644043 7 H 2.092642 3.042768 2.768181 3.561259 2.461749 8 H 2.091169 2.415598 3.486729 4.123965 3.714033 9 C 3.114860 3.633765 2.531549 3.447366 2.706544 10 H 3.633765 4.361147 2.884505 3.802558 2.633532 11 C 2.531549 2.884505 1.554608 2.162260 2.171445 12 H 3.447366 3.802558 2.162260 2.400484 2.543145 13 H 2.706544 2.633532 2.171445 2.543145 3.058552 14 C 3.662993 3.962119 3.536925 4.466869 3.847542 15 H 3.716800 3.714328 3.815820 4.629047 4.375519 16 H 4.471417 4.849778 4.415753 5.404798 4.548416 6 7 8 9 10 6 C 0.000000 7 H 1.074833 0.000000 8 H 1.073380 1.824862 0.000000 9 C 3.662993 3.716800 4.471417 0.000000 10 H 3.962120 3.714329 4.849778 1.077393 0.000000 11 C 3.536925 3.815820 4.415753 1.507661 2.195038 12 H 4.466869 4.629047 5.404798 2.130786 2.500590 13 H 3.847542 4.375519 4.548416 2.140157 3.071937 14 C 4.055041 4.241641 4.611606 1.315709 2.072694 15 H 4.241641 4.671411 4.639556 2.092642 3.042768 16 H 4.611606 4.639556 5.085528 2.091169 2.415598 11 12 13 14 15 11 C 0.000000 12 H 1.086406 0.000000 13 H 1.084718 1.751889 0.000000 14 C 2.506840 3.226964 2.644043 0.000000 15 H 2.768181 3.561259 2.461749 1.074833 0.000000 16 H 3.486729 4.123965 3.714033 1.073380 1.824862 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): 5.3467550 2.3770694 1.8648307 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8412387644 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.32D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-5524.chk" B after Tr= 0.000000 0.000308 0.000000 Rot= 1.000000 0.000000 0.000298 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. 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. SCF Done: E(RHF) = -231.691333573 A.U. after 10 cycles NFock= 10 Conv=0.24D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698824. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-02 4.55D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.67D-04 5.56D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.50D-06 4.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.97D-08 3.06D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-10 2.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.60D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.34D-15 8.50D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000115711 -0.000429346 -0.000082223 2 1 -0.000069496 -0.000100350 -0.000300654 3 6 0.000024663 -0.000016800 0.000058444 4 1 -0.000012717 -0.000027808 0.000010115 5 1 0.000013744 0.000005693 0.000037664 6 6 0.000188369 0.000446039 -0.000110405 7 1 0.000095564 0.000114988 0.000308482 8 1 0.000023364 0.000007910 -0.000032618 9 6 -0.000114976 -0.000429546 0.000082228 10 1 0.000069668 -0.000100228 0.000300657 11 6 -0.000024635 -0.000016843 -0.000058444 12 1 0.000012765 -0.000027786 -0.000010114 13 1 -0.000013754 0.000005669 -0.000037664 14 6 -0.000189133 0.000445718 0.000110400 15 1 -0.000095761 0.000114822 -0.000308486 16 1 -0.000023378 0.000007870 0.000032618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446039 RMS 0.000168644 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000449 at pt 46 Maximum DWI gradient std dev = 0.365855213 at pt 353 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 12.25410 # 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 1.528797 -0.050826 0.280549 2 1 0 1.693608 -0.024396 1.344938 3 6 0 0.726149 1.098651 -0.274078 4 1 0 1.200064 2.036091 0.003587 5 1 0 0.703696 1.051307 -1.357579 6 6 0 2.005550 -1.051639 -0.428123 7 1 0 1.855728 -1.116666 -1.490515 8 1 0 2.562030 -1.850640 0.023591 9 6 0 -1.528707 -0.053448 -0.280549 10 1 0 -1.693564 -0.027312 -1.344937 11 6 0 -0.728030 1.097408 0.274067 12 1 0 -1.203551 2.034032 -0.003608 13 1 0 -0.705497 1.050114 1.357568 14 6 0 -2.003745 -1.055069 0.428134 15 1 0 -1.853811 -1.119829 1.490527 16 1 0 -2.558855 -1.855027 -0.023572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077397 0.000000 3 C 1.507697 2.195091 0.000000 4 H 2.130727 2.507671 1.086503 0.000000 5 H 2.139848 3.072565 1.084767 1.751843 0.000000 6 C 1.315727 2.072747 2.506859 3.220133 2.642176 7 H 2.092742 3.042881 2.768266 3.549946 2.458649 8 H 2.091155 2.415632 3.486744 4.118498 3.712456 9 C 3.108564 3.609206 2.532143 3.448637 2.713688 10 H 3.609206 4.325317 2.875681 3.801215 2.628771 11 C 2.532143 2.875681 1.554060 2.161442 2.171228 12 H 3.448637 3.801215 2.161442 2.403627 2.537041 13 H 2.713688 2.628770 2.171228 2.537041 3.059059 14 C 3.675478 3.946294 3.547384 4.472126 3.867277 15 H 3.748179 3.715556 3.832972 4.636483 4.400725 16 H 4.478452 4.827781 4.424728 5.410269 4.568434 6 7 8 9 10 6 C 0.000000 7 H 1.074873 0.000000 8 H 1.073368 1.824855 0.000000 9 C 3.675478 3.748180 4.478452 0.000000 10 H 3.946294 3.715556 4.827781 1.077397 0.000000 11 C 3.547384 3.832972 4.424728 1.507697 2.195091 12 H 4.472126 4.636483 5.410269 2.130727 2.507671 13 H 3.867277 4.400725 4.568434 2.139848 3.072565 14 C 4.099712 4.310515 4.652192 1.315727 2.072747 15 H 4.310515 4.758918 4.710163 2.092742 3.042881 16 H 4.652192 4.710163 5.121104 2.091155 2.415632 11 12 13 14 15 11 C 0.000000 12 H 1.086503 0.000000 13 H 1.084767 1.751843 0.000000 14 C 2.506859 3.220133 2.642176 0.000000 15 H 2.768266 3.549946 2.458649 1.074873 0.000000 16 H 3.486744 4.118498 3.712456 1.073368 1.824855 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): 5.3894331 2.3506282 1.8544947 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6816786821 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-5524.chk" B after Tr= 0.000000 0.000316 0.000000 Rot= 1.000000 0.000000 0.000297 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. 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. SCF Done: E(RHF) = -231.691405328 A.U. after 10 cycles NFock= 10 Conv=0.25D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.48D-02 4.56D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.08D-04 5.78D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.55D-06 4.41D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.01D-08 3.05D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-10 2.53D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.63D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.30D-15 8.47D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000123389 -0.000418927 -0.000087101 2 1 -0.000060973 -0.000093179 -0.000311692 3 6 0.000023561 -0.000012004 0.000053784 4 1 -0.000013816 -0.000029402 0.000008091 5 1 0.000013101 0.000005034 0.000039541 6 6 0.000152300 0.000433327 -0.000093034 7 1 0.000083381 0.000107348 0.000320148 8 1 0.000020580 0.000008094 -0.000032865 9 6 -0.000122671 -0.000419139 0.000087106 10 1 0.000061133 -0.000093071 0.000311695 11 6 -0.000023541 -0.000012045 -0.000053784 12 1 0.000013866 -0.000029378 -0.000008091 13 1 -0.000013109 0.000005011 -0.000039541 14 6 -0.000153042 0.000433068 0.000093029 15 1 -0.000083565 0.000107202 -0.000320151 16 1 -0.000020594 0.000008059 0.000032865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433327 RMS 0.000165391 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000526 at pt 19 Maximum DWI gradient std dev = 0.394311697 at pt 350 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 12.56840 # 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 1.525546 -0.058822 0.280011 2 1 0 1.667365 -0.051611 1.348005 3 6 0 0.727352 1.095979 -0.270101 4 1 0 1.201660 2.030583 0.016660 5 1 0 0.710888 1.056418 -1.354066 6 6 0 2.026186 -1.041621 -0.437394 7 1 0 1.900035 -1.087115 -1.503902 8 1 0 2.579773 -1.844604 0.010772 9 6 0 -1.525443 -0.061438 -0.280011 10 1 0 -1.667274 -0.054482 -1.348004 11 6 0 -0.729228 1.094734 0.270090 12 1 0 -1.205138 2.028521 -0.016682 13 1 0 -0.712697 1.055212 1.354055 14 6 0 -2.024398 -1.045087 0.437405 15 1 0 -1.898170 -1.090354 1.503914 16 1 0 -2.576609 -1.849022 -0.010752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077392 0.000000 3 C 1.507748 2.195189 0.000000 4 H 2.130697 2.514934 1.086593 0.000000 5 H 2.139541 3.073070 1.084811 1.751783 0.000000 6 C 1.315753 2.072805 2.506849 3.213168 2.640466 7 H 2.092840 3.042988 2.768276 3.538345 2.455862 8 H 2.091149 2.415679 3.486744 4.112944 3.710989 9 C 3.101962 3.583930 2.532745 3.449878 2.721098 10 H 3.583930 4.288157 2.866996 3.800077 2.624841 11 C 2.532745 2.866996 1.553523 2.160641 2.171010 12 H 3.449878 3.800077 2.160641 2.407029 2.530758 13 H 2.721098 2.624841 2.171010 2.530758 3.059496 14 C 3.687763 3.930051 3.557648 4.477078 3.886835 15 H 3.779395 3.717033 3.849746 4.643395 4.425365 16 H 4.485202 4.805020 4.433559 5.415478 4.588432 6 7 8 9 10 6 C 0.000000 7 H 1.074906 0.000000 8 H 1.073356 1.824848 0.000000 9 C 3.687763 3.779395 4.485202 0.000000 10 H 3.930051 3.717033 4.805020 1.077392 0.000000 11 C 3.557648 3.849746 4.433559 1.507748 2.195189 12 H 4.477078 4.643395 5.415478 2.130697 2.514934 13 H 3.886835 4.425365 4.588432 2.139541 3.073070 14 C 4.143974 4.378541 4.692509 1.315753 2.072805 15 H 4.378541 4.844928 4.780203 2.092840 3.042988 16 H 4.692509 4.780203 5.156429 2.091149 2.415679 11 12 13 14 15 11 C 0.000000 12 H 1.086593 0.000000 13 H 1.084811 1.751783 0.000000 14 C 2.506849 3.213168 2.640466 0.000000 15 H 2.768276 3.538345 2.455862 1.074906 0.000000 16 H 3.486744 4.112944 3.710989 1.073356 1.824848 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): 5.4344512 2.3248838 1.8441939 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5286186263 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-5524.chk" B after Tr= 0.000000 0.000323 0.000000 Rot= 1.000000 0.000000 0.000294 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. 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. SCF Done: E(RHF) = -231.691470759 A.U. after 10 cycles NFock= 10 Conv=0.24D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-02 4.56D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.49D-04 5.98D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.60D-06 4.55D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.05D-08 3.07D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.40D-10 2.52D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.63D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.27D-15 8.34D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000132488 -0.000405826 -0.000091774 2 1 -0.000051197 -0.000084691 -0.000320100 3 6 0.000021886 -0.000007865 0.000047742 4 1 -0.000014571 -0.000030313 0.000005795 5 1 0.000012107 0.000004123 0.000040523 6 6 0.000114648 0.000418273 -0.000073560 7 1 0.000070031 0.000098335 0.000329314 8 1 0.000017948 0.000008223 -0.000032394 9 6 -0.000131792 -0.000406052 0.000091778 10 1 0.000051342 -0.000084600 0.000320101 11 6 -0.000021872 -0.000007903 -0.000047742 12 1 0.000014623 -0.000030288 -0.000005794 13 1 -0.000012114 0.000004102 -0.000040523 14 6 -0.000115365 0.000418078 0.000073556 15 1 -0.000070199 0.000098212 -0.000329316 16 1 -0.000017962 0.000008193 0.000032394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418273 RMS 0.000161592 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000536 at pt 17 Maximum DWI gradient std dev = 0.427105217 at pt 348 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 12.88271 # 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 1.522284 -0.066991 0.279079 2 1 0 1.641180 -0.079422 1.349806 3 6 0 0.728518 1.093235 -0.266180 4 1 0 1.203217 2.024869 0.029775 5 1 0 0.717968 1.061641 -1.350520 6 6 0 2.046736 -1.031371 -0.446329 7 1 0 1.944159 -1.056889 -1.516054 8 1 0 2.597475 -1.838401 -0.001969 9 6 0 -1.522167 -0.069603 -0.279078 10 1 0 -1.641041 -0.082248 -1.349805 11 6 0 -0.730390 1.091988 0.266169 12 1 0 -1.206685 2.022804 -0.029796 13 1 0 -0.719786 1.060423 1.350509 14 6 0 -2.044966 -1.034872 0.446340 15 1 0 -1.942345 -1.060203 1.516065 16 1 0 -2.594321 -1.842849 0.001988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077380 0.000000 3 C 1.507812 2.195333 0.000000 4 H 2.130689 2.522367 1.086679 0.000000 5 H 2.139235 3.073451 1.084851 1.751710 0.000000 6 C 1.315787 2.072869 2.506811 3.206057 2.638917 7 H 2.092935 3.043089 2.768212 3.526445 2.453388 8 H 2.091152 2.415741 3.486732 4.107289 3.709633 9 C 3.095194 3.558107 2.533365 3.451075 2.728719 10 H 3.558107 4.249810 2.858464 3.799077 2.621719 11 C 2.533365 2.858464 1.553000 2.159858 2.170794 12 H 3.451075 3.799077 2.159858 2.410638 2.524369 13 H 2.728719 2.621719 2.170794 2.524369 3.059852 14 C 3.700005 3.913669 3.567735 4.481766 3.906133 15 H 3.810546 3.719035 3.866161 4.649870 4.449359 16 H 4.491869 4.781815 4.442270 5.420453 4.608319 6 7 8 9 10 6 C 0.000000 7 H 1.074935 0.000000 8 H 1.073344 1.824839 0.000000 9 C 3.700005 3.810546 4.491869 0.000000 10 H 3.913669 3.719035 4.781815 1.077380 0.000000 11 C 3.567735 3.866161 4.442270 1.507812 2.195333 12 H 4.481766 4.649870 5.420453 2.130689 2.522367 13 H 3.906133 4.449359 4.608319 2.139235 3.073451 14 C 4.187946 4.445738 4.732747 1.315787 2.072869 15 H 4.445738 4.929368 4.849741 2.092935 3.043089 16 H 4.732747 4.849741 5.191799 2.091152 2.415741 11 12 13 14 15 11 C 0.000000 12 H 1.086679 0.000000 13 H 1.084851 1.751710 0.000000 14 C 2.506811 3.206057 2.638917 0.000000 15 H 2.768212 3.526445 2.453388 1.074935 0.000000 16 H 3.486732 4.107289 3.709633 1.073344 1.824839 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4820712 2.2996834 1.8338559 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3805289991 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.05D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-5524.chk" B after Tr= 0.000000 0.000330 0.000000 Rot= 1.000000 0.000000 0.000291 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. 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. SCF Done: E(RHF) = -231.691528954 A.U. after 10 cycles NFock= 10 Conv=0.25D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.52D-02 4.55D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.86D-04 6.14D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.00D-06 4.67D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.08D-08 3.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.42D-10 2.53D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.61D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.24D-15 8.28D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000143028 -0.000389688 -0.000095878 2 1 -0.000040262 -0.000074946 -0.000325873 3 6 0.000019665 -0.000003916 0.000040287 4 1 -0.000015002 -0.000030510 0.000003230 5 1 0.000010781 0.000002996 0.000040645 6 6 0.000073523 0.000400116 -0.000051782 7 1 0.000055452 0.000087983 0.000336056 8 1 0.000015277 0.000008190 -0.000031163 9 6 -0.000142360 -0.000389932 0.000095883 10 1 0.000040391 -0.000074874 0.000325874 11 6 -0.000019659 -0.000003950 -0.000040287 12 1 0.000015054 -0.000030484 -0.000003229 13 1 -0.000010786 0.000002977 -0.000040645 14 6 -0.000074208 0.000399991 0.000051778 15 1 -0.000055603 0.000087884 -0.000336057 16 1 -0.000015291 0.000008164 0.000031163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400116 RMS 0.000157203 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000531 at pt 15 Maximum DWI gradient std dev = 0.468287902 at pt 344 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 13.19701 # 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 1.519092 -0.075290 0.277736 2 1 0 1.615228 -0.107667 1.350310 3 6 0 0.729631 1.090374 -0.262369 4 1 0 1.204707 2.018944 0.042760 5 1 0 0.724842 1.066841 -1.346990 6 6 0 2.067275 -1.020886 -0.454892 7 1 0 1.988083 -1.026099 -1.526917 8 1 0 2.615293 -1.831956 -0.014566 9 6 0 -1.518961 -0.077896 -0.277736 10 1 0 -1.615041 -0.110449 -1.350309 11 6 0 -0.731498 1.089125 0.262357 12 1 0 -1.208165 2.016876 -0.042782 13 1 0 -0.726669 1.065612 1.346979 14 6 0 -2.065522 -1.024422 0.454903 15 1 0 -1.986322 -1.029488 1.526928 16 1 0 -2.612150 -1.836434 0.014585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.507891 2.195522 0.000000 4 H 2.130697 2.529958 1.086758 0.000000 5 H 2.138932 3.073708 1.084887 1.751621 0.000000 6 C 1.315827 2.072938 2.506746 3.198789 2.637531 7 H 2.093027 3.043185 2.768075 3.514235 2.451234 8 H 2.091165 2.415821 3.486709 4.101520 3.708393 9 C 3.088418 3.531934 2.534020 3.452220 2.736491 10 H 3.531935 4.210462 2.850101 3.798149 2.619366 11 C 2.534020 2.850101 1.552493 2.159092 2.170581 12 H 3.452220 3.798149 2.159092 2.414389 2.517944 13 H 2.736491 2.619366 2.170581 2.517944 3.060123 14 C 3.712372 3.897450 3.577670 4.486239 3.925090 15 H 3.841732 3.721842 3.882241 4.656002 4.472629 16 H 4.498671 4.758521 4.450889 5.425231 4.628003 6 7 8 9 10 6 C 0.000000 7 H 1.074958 0.000000 8 H 1.073334 1.824830 0.000000 9 C 3.712372 3.841732 4.498671 0.000000 10 H 3.897450 3.721842 4.758521 1.077360 0.000000 11 C 3.577670 3.882241 4.450889 1.507891 2.195522 12 H 4.486239 4.656002 5.425231 2.130697 2.529958 13 H 3.925090 4.472629 4.628003 2.138932 3.073708 14 C 4.231755 4.512131 4.773106 1.315827 2.072938 15 H 4.512131 5.012172 4.918843 2.093027 3.043185 16 H 4.773106 4.918843 5.227526 2.091165 2.415821 11 12 13 14 15 11 C 0.000000 12 H 1.086758 0.000000 13 H 1.084887 1.751621 0.000000 14 C 2.506746 3.198789 2.637531 0.000000 15 H 2.768075 3.514235 2.451234 1.074958 0.000000 16 H 3.486709 4.101520 3.708393 1.073334 1.824830 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): 5.5325746 2.2748717 1.8234074 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2357950971 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-5524.chk" B after Tr= 0.000000 0.000335 0.000000 Rot= 1.000000 0.000000 0.000286 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722877. 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. SCF Done: E(RHF) = -231.691578735 A.U. after 10 cycles NFock= 10 Conv=0.26D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698792. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-02 4.54D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.19D-04 6.26D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.48D-06 4.77D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.11D-08 3.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.44D-10 2.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.60D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.22D-15 8.22D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000154911 -0.000370165 -0.000099110 2 1 -0.000028259 -0.000064012 -0.000328591 3 6 0.000016926 0.000000201 0.000031430 4 1 -0.000015073 -0.000029884 0.000000442 5 1 0.000009135 0.000001703 0.000039831 6 6 0.000027434 0.000378149 -0.000027538 7 1 0.000039607 0.000076315 0.000340014 8 1 0.000012414 0.000007878 -0.000029070 9 6 -0.000154277 -0.000370429 0.000099115 10 1 0.000028369 -0.000063960 0.000328592 11 6 -0.000016926 0.000000172 -0.000031431 12 1 0.000015124 -0.000029858 -0.000000441 13 1 -0.000009138 0.000001687 -0.000039831 14 6 -0.000028082 0.000378102 0.000027534 15 1 -0.000039738 0.000076243 -0.000340015 16 1 -0.000012428 0.000007857 0.000029070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378149 RMS 0.000152254 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000504 at pt 17 Maximum DWI gradient std dev = 0.524108213 at pt 511 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 13.51131 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001434 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 0.31435 3 -0.00465 0.62859 4 -0.00964 0.94283 5 -0.01551 1.25704 6 -0.02166 1.57124 7 -0.02767 1.88541 8 -0.03324 2.19953 9 -0.03821 2.51355 10 -0.04254 2.82746 11 -0.04629 3.14136 12 -0.04954 3.45538 13 -0.05239 3.76954 14 -0.05490 4.08377 15 -0.05712 4.39804 16 -0.05907 4.71233 17 -0.06079 5.02662 18 -0.06230 5.34092 19 -0.06363 5.65521 20 -0.06480 5.96951 21 -0.06583 6.28380 22 -0.06674 6.59811 23 -0.06753 6.91242 24 -0.06823 7.22674 25 -0.06883 7.54106 26 -0.06936 7.85539 27 -0.06980 8.16971 28 -0.07018 8.48400 29 -0.07050 8.79826 30 -0.07077 9.11246 31 -0.07098 9.42658 32 -0.07117 9.74062 33 -0.07132 10.05462 34 -0.07145 10.36864 35 -0.07156 10.68275 36 -0.07167 10.99695 37 -0.07176 11.31121 38 -0.07185 11.62549 39 -0.07193 11.93980 40 -0.07201 12.25410 41 -0.07208 12.56840 42 -0.07215 12.88271 43 -0.07221 13.19701 44 -0.07226 13.51131 -------------------------------------------------------------------------- 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 1.519092 -0.075290 0.277736 2 1 0 1.615228 -0.107667 1.350310 3 6 0 0.729631 1.090374 -0.262369 4 1 0 1.204707 2.018944 0.042760 5 1 0 0.724842 1.066841 -1.346990 6 6 0 2.067275 -1.020886 -0.454892 7 1 0 1.988083 -1.026099 -1.526917 8 1 0 2.615293 -1.831956 -0.014566 9 6 0 -1.518961 -0.077896 -0.277736 10 1 0 -1.615041 -0.110449 -1.350309 11 6 0 -0.731498 1.089125 0.262357 12 1 0 -1.208165 2.016876 -0.042782 13 1 0 -0.726669 1.065612 1.346979 14 6 0 -2.065522 -1.024422 0.454903 15 1 0 -1.986322 -1.029488 1.526928 16 1 0 -2.612150 -1.836434 0.014585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.507891 2.195522 0.000000 4 H 2.130697 2.529958 1.086758 0.000000 5 H 2.138932 3.073708 1.084887 1.751621 0.000000 6 C 1.315827 2.072938 2.506746 3.198789 2.637531 7 H 2.093027 3.043185 2.768075 3.514235 2.451234 8 H 2.091165 2.415821 3.486709 4.101520 3.708393 9 C 3.088418 3.531934 2.534020 3.452220 2.736491 10 H 3.531935 4.210462 2.850101 3.798149 2.619366 11 C 2.534020 2.850101 1.552493 2.159092 2.170581 12 H 3.452220 3.798149 2.159092 2.414389 2.517944 13 H 2.736491 2.619366 2.170581 2.517944 3.060123 14 C 3.712372 3.897450 3.577670 4.486239 3.925090 15 H 3.841732 3.721842 3.882241 4.656002 4.472629 16 H 4.498671 4.758521 4.450889 5.425231 4.628003 6 7 8 9 10 6 C 0.000000 7 H 1.074958 0.000000 8 H 1.073334 1.824830 0.000000 9 C 3.712372 3.841732 4.498671 0.000000 10 H 3.897450 3.721842 4.758521 1.077360 0.000000 11 C 3.577670 3.882241 4.450889 1.507891 2.195522 12 H 4.486239 4.656002 5.425231 2.130697 2.529958 13 H 3.925090 4.472629 4.628003 2.138932 3.073708 14 C 4.231755 4.512131 4.773106 1.315827 2.072938 15 H 4.512131 5.012172 4.918843 2.093027 3.043185 16 H 4.773106 4.918843 5.227526 2.091165 2.415821 11 12 13 14 15 11 C 0.000000 12 H 1.086758 0.000000 13 H 1.084887 1.751621 0.000000 14 C 2.506746 3.198789 2.637531 0.000000 15 H 2.768075 3.514235 2.451234 1.074958 0.000000 16 H 3.486709 4.101520 3.708393 1.073334 1.824830 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): 5.5325746 2.2748717 1.8234074 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16956 -11.16932 -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 -- -0.59508 -0.55595 -0.51982 -0.50201 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19225 0.19375 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35859 0.36339 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43687 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84928 0.89771 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 1.22825 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34963 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46271 1.48948 1.62490 1.62996 1.66646 Alpha virt. eigenvalues -- 1.71652 1.77846 1.97616 2.18222 2.27661 Alpha virt. eigenvalues -- 2.48299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267897 0.398272 0.268845 -0.048455 -0.049949 0.548311 2 H 0.398272 0.462424 -0.041344 -0.000442 0.002264 -0.040426 3 C 0.268845 -0.041344 5.459646 0.387635 0.391173 -0.078620 4 H -0.048455 -0.000442 0.387635 0.504489 -0.023300 0.000915 5 H -0.049949 0.002264 0.391173 -0.023300 0.500305 0.001887 6 C 0.548311 -0.040426 -0.078620 0.000915 0.001887 5.185861 7 H -0.054759 0.002328 -0.002003 0.000067 0.002350 0.399826 8 H -0.051179 -0.002170 0.002621 -0.000063 0.000054 0.396277 9 C 0.001074 0.000144 -0.091709 0.003914 -0.001501 0.000819 10 H 0.000144 0.000013 -0.000211 -0.000032 0.001932 0.000025 11 C -0.091709 -0.000211 0.246644 -0.044728 -0.041275 0.000742 12 H 0.003914 -0.000032 -0.044728 -0.001539 -0.000989 -0.000048 13 H -0.001501 0.001932 -0.041275 -0.000989 0.002894 0.000118 14 C 0.000819 0.000025 0.000742 -0.000048 0.000118 -0.000011 15 H 0.000060 0.000032 -0.000006 0.000000 0.000006 0.000002 16 H 0.000007 0.000000 -0.000071 0.000001 0.000000 0.000009 7 8 9 10 11 12 1 C -0.054759 -0.051179 0.001074 0.000144 -0.091709 0.003914 2 H 0.002328 -0.002170 0.000144 0.000013 -0.000211 -0.000032 3 C -0.002003 0.002621 -0.091709 -0.000211 0.246644 -0.044728 4 H 0.000067 -0.000063 0.003914 -0.000032 -0.044728 -0.001539 5 H 0.002350 0.000054 -0.001501 0.001932 -0.041275 -0.000989 6 C 0.399826 0.396277 0.000819 0.000025 0.000742 -0.000048 7 H 0.471516 -0.021811 0.000060 0.000032 -0.000006 0.000000 8 H -0.021811 0.467700 0.000007 0.000000 -0.000071 0.000001 9 C 0.000060 0.000007 5.267897 0.398272 0.268845 -0.048455 10 H 0.000032 0.000000 0.398272 0.462424 -0.041344 -0.000442 11 C -0.000006 -0.000071 0.268845 -0.041344 5.459646 0.387635 12 H 0.000000 0.000001 -0.048455 -0.000442 0.387635 0.504489 13 H 0.000006 0.000000 -0.049949 0.002264 0.391173 -0.023300 14 C 0.000002 0.000009 0.548311 -0.040426 -0.078620 0.000915 15 H 0.000000 0.000000 -0.054759 0.002328 -0.002003 0.000067 16 H 0.000000 0.000000 -0.051179 -0.002170 0.002621 -0.000063 13 14 15 16 1 C -0.001501 0.000819 0.000060 0.000007 2 H 0.001932 0.000025 0.000032 0.000000 3 C -0.041275 0.000742 -0.000006 -0.000071 4 H -0.000989 -0.000048 0.000000 0.000001 5 H 0.002894 0.000118 0.000006 0.000000 6 C 0.000118 -0.000011 0.000002 0.000009 7 H 0.000006 0.000002 0.000000 0.000000 8 H 0.000000 0.000009 0.000000 0.000000 9 C -0.049949 0.548311 -0.054759 -0.051179 10 H 0.002264 -0.040426 0.002328 -0.002170 11 C 0.391173 -0.078620 -0.002003 0.002621 12 H -0.023300 0.000915 0.000067 -0.000063 13 H 0.500305 0.001887 0.002350 0.000054 14 C 0.001887 5.185861 0.399826 0.396277 15 H 0.002350 0.399826 0.471516 -0.021811 16 H 0.000054 0.396277 -0.021811 0.467700 Mulliken charges: 1 1 C -0.191791 2 H 0.217191 3 C -0.457339 4 H 0.222574 5 H 0.214034 6 C -0.415686 7 H 0.202393 8 H 0.208624 9 C -0.191791 10 H 0.217191 11 C -0.457339 12 H 0.222574 13 H 0.214034 14 C -0.415686 15 H 0.202393 16 H 0.208624 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025400 3 C -0.020731 6 C -0.004669 9 C 0.025400 11 C -0.020731 14 C -0.004669 APT charges: 1 1 C -0.480150 2 H 0.423360 3 C -0.914512 4 H 0.501431 5 H 0.382130 6 C -0.903146 7 H 0.394903 8 H 0.595984 9 C -0.480150 10 H 0.423360 11 C -0.914512 12 H 0.501431 13 H 0.382130 14 C -0.903146 15 H 0.394903 16 H 0.595984 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.056791 3 C -0.030950 6 C 0.087741 9 C -0.056791 11 C -0.030950 14 C 0.087741 Electronic spatial extent (au): = 723.6931 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.3630 Z= 0.0000 Tot= 0.3630 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9478 YY= -38.1941 ZZ= -36.3210 XY= -0.0032 XZ= 0.5890 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1268 YY= 0.6269 ZZ= 2.4999 XY= -0.0032 XZ= 0.5890 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0197 YYY= 0.6042 ZZZ= 0.0000 XYY= -0.0137 XXY= -7.6811 XXZ= -0.0016 XZZ= 0.0010 YZZ= -1.1672 YYZ= 0.0016 XYZ= 0.9351 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.1647 YYYY= -258.7987 ZZZZ= -99.8242 XXXY= -0.2439 XXXZ= 38.0240 YYYX= -0.1168 YYYZ= 0.0300 ZZZX= 28.6833 ZZZY= 0.0250 XXYY= -131.7649 XXZZ= -117.7540 YYZZ= -63.0260 XXYZ= 0.0129 YYXZ= 11.5314 ZZXY= -0.0469 N-N= 2.192357950971D+02 E-N=-9.767328871764D+02 KE= 2.312753306968D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.611 -0.014 52.555 -4.471 -0.004 52.012 This type of calculation cannot be archived. AND ALL THIS SCIENCE I DON'T UNDERSTAND IT'S JUST MY JOB FIVE DAYS A WEEK -- ELTON JOHN, "ROCKET MAN" Job cpu time: 0 days 0 hours 7 minutes 29.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 18 17:23:45 2015.