Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/90614/Gau-14581.inp" -scrdir="/home/scan-user-1/run/90614/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 14582. 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: ES64L-G09RevD.01 24-Apr-2013 18-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6720493.cx1b/rwf ---------------------------------------------------------------------- # irc=(forward,maxpoints=200,calcall) b3lyp/6-31g(d) geom=connectivity ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,22=1,26=3,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-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=4,14=-1,18=10,22=1,26=3,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-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=4,14=-1,18=10,22=1,26=3,42=200,44=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; ---------- endots_irc ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.93445 0.70332 1.4603 C -1.31144 1.36591 0.29642 C -1.31049 -1.36538 0.29949 C -0.93373 -0.69982 1.46179 H -0.42864 1.24402 2.25569 H -0.42738 -1.23841 2.25828 C 0.38183 0.69679 -1.05603 H 0.00573 1.34276 -1.83786 C 0.38167 -0.69698 -1.05592 H 0.00479 -1.34286 -1.83745 H -1.15712 -2.44003 0.23465 H -1.15932 2.44061 0.22938 C -2.39749 -0.78025 -0.57885 H -2.32446 -1.17776 -1.59665 H -3.3569 -1.14269 -0.18663 C -2.39753 0.77796 -0.58122 H -2.32344 1.17238 -1.60015 H -3.35734 1.14159 -0.19114 C 1.50865 1.1415 -0.20653 C 1.50851 -1.14194 -0.2067 O 2.06962 -0.00027 0.37801 O 1.93737 2.24201 0.01586 O 1.93687 -2.24253 0.01556 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 = 200 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 -0.934451 0.703318 1.460298 2 6 0 -1.311436 1.365914 0.296416 3 6 0 -1.310493 -1.365380 0.299494 4 6 0 -0.933728 -0.699817 1.461793 5 1 0 -0.428644 1.244022 2.255687 6 1 0 -0.427384 -1.238414 2.258277 7 6 0 0.381826 0.696790 -1.056028 8 1 0 0.005728 1.342757 -1.837864 9 6 0 0.381672 -0.696979 -1.055925 10 1 0 0.004791 -1.342862 -1.837449 11 1 0 -1.157123 -2.440027 0.234652 12 1 0 -1.159316 2.440613 0.229382 13 6 0 -2.397495 -0.780249 -0.578851 14 1 0 -2.324459 -1.177760 -1.596647 15 1 0 -3.356896 -1.142692 -0.186631 16 6 0 -2.397527 0.777961 -0.581225 17 1 0 -2.323441 1.172383 -1.600154 18 1 0 -3.357341 1.141591 -0.191137 19 6 0 1.508648 1.141498 -0.206531 20 6 0 1.508506 -1.141936 -0.206700 21 8 0 2.069622 -0.000265 0.378011 22 8 0 1.937374 2.242007 0.015864 23 8 0 1.936872 -2.242532 0.015556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391321 0.000000 3 C 2.401746 2.731296 0.000000 4 C 1.403135 2.401668 1.391354 0.000000 5 H 1.086667 2.152423 3.378362 2.159603 0.000000 6 H 2.159678 3.378310 2.152402 1.086674 2.482438 7 C 2.839811 2.268032 2.992312 3.165535 3.453083 8 H 3.488652 2.508108 3.692525 3.992795 4.117716 9 C 3.166131 2.991816 2.268775 2.840631 3.923119 10 H 3.993014 3.690976 2.509383 3.489888 4.861440 11 H 3.381184 3.809569 1.087471 2.141054 4.264678 12 H 2.141007 1.087479 3.809639 3.381127 2.464066 13 C 2.915407 2.559615 1.515071 2.512630 4.001082 14 H 3.849090 3.328691 2.158397 3.393615 4.929465 15 H 3.462422 3.272666 2.115106 2.963981 4.498442 16 C 2.512763 1.515102 2.559535 2.915554 3.484506 17 H 3.393477 2.158375 3.327907 3.848630 4.296847 18 H 2.964746 2.115125 3.273410 3.463648 3.817683 19 C 2.989826 2.873359 3.806318 3.484099 3.134666 20 C 3.485955 3.807166 2.872788 2.990625 3.938108 21 O 3.269683 3.647555 3.646215 3.268649 3.363815 22 O 3.563893 3.376539 4.862337 4.357552 3.407465 23 O 4.360024 4.863258 3.375707 3.565377 4.771783 6 7 8 9 10 6 H 0.000000 7 C 3.922302 0.000000 8 H 4.860906 1.081661 0.000000 9 C 3.454223 1.393769 2.216593 0.000000 10 H 4.119789 2.216518 2.685620 1.081658 0.000000 11 H 2.464031 3.724761 4.467326 2.659266 2.616757 12 H 4.264666 2.658631 2.614597 3.724397 4.465604 13 C 3.484329 3.183389 3.444959 2.821045 2.769761 14 H 4.296861 3.336194 3.441070 2.801192 2.347477 15 H 3.816907 4.256476 4.495694 3.864093 3.750494 16 C 4.001250 2.820785 2.770157 3.181938 3.441965 17 H 4.928942 2.800131 2.347458 3.332917 3.435613 18 H 4.499856 3.863581 3.749988 4.255398 4.492971 19 C 3.935414 1.479574 2.227223 2.317659 3.330695 20 C 3.135775 2.317688 3.330577 1.479502 2.227302 21 O 3.362061 2.321855 3.312623 2.321801 3.312757 22 O 4.768000 2.440569 2.824219 3.493791 4.474475 23 O 3.409950 3.493719 4.474236 2.440380 2.824176 11 12 13 14 15 11 H 0.000000 12 H 4.880643 0.000000 13 C 2.226022 3.544048 0.000000 14 H 2.511902 4.217175 1.095107 0.000000 15 H 2.588351 4.224038 1.098022 1.747942 0.000000 16 C 3.543967 2.225907 1.558211 2.204828 2.182888 17 H 4.216198 2.512130 2.204839 2.350147 2.902696 18 H 4.224955 2.587587 2.182910 2.902016 2.284287 19 C 4.486458 2.999292 4.369175 4.690852 5.375076 20 C 2.997567 4.487995 3.940324 4.077359 4.865443 21 O 4.047823 4.050434 4.634554 4.959205 5.574142 22 O 5.616513 3.110389 5.317781 5.697211 6.287009 23 O 3.108024 5.618180 4.612844 4.678876 5.410592 16 17 18 19 20 16 C 0.000000 17 H 1.095114 0.000000 18 H 1.098016 1.747921 0.000000 19 C 3.940908 4.077750 4.866014 0.000000 20 C 4.368451 4.688455 5.375054 2.283435 0.000000 21 O 4.634780 4.958553 5.574917 1.400002 1.400054 22 O 4.614251 4.680828 5.411818 1.201825 3.418265 23 O 5.316629 5.694070 6.286788 3.418240 1.201752 21 22 23 21 O 0.000000 22 O 2.275176 0.000000 23 O 2.275249 4.484539 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2240977 0.8476417 0.6466716 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3548240992 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.25D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274794831. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683396602 A.U. after 16 cycles NFock= 16 Conv=0.26D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.01D-01 1.54D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.00D-02 4.89D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.67D-04 1.75D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.55D-07 1.37D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 9.50D-10 4.72D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 9.17D-13 1.25D-07. 9 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 9.07D-16 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 398 with 72 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 -- -19.20130 -19.14545 -19.14543 -10.32362 -10.32360 Alpha occ. eigenvalues -- -10.23152 -10.23149 -10.22561 -10.22505 -10.21708 Alpha occ. eigenvalues -- -10.21691 -10.20983 -10.20931 -1.12095 -1.05649 Alpha occ. eigenvalues -- -1.01832 -0.87274 -0.81561 -0.77179 -0.77019 Alpha occ. eigenvalues -- -0.68412 -0.64120 -0.62295 -0.61479 -0.57394 Alpha occ. eigenvalues -- -0.53479 -0.50386 -0.49400 -0.48971 -0.47057 Alpha occ. eigenvalues -- -0.46069 -0.44483 -0.43822 -0.43492 -0.42616 Alpha occ. eigenvalues -- -0.42027 -0.39954 -0.38856 -0.38175 -0.36457 Alpha occ. eigenvalues -- -0.35777 -0.34493 -0.31579 -0.29678 -0.27216 Alpha occ. eigenvalues -- -0.26657 -0.24229 Alpha virt. eigenvalues -- -0.06772 -0.05263 0.01824 0.05334 0.05759 Alpha virt. eigenvalues -- 0.09716 0.10257 0.10575 0.12022 0.13757 Alpha virt. eigenvalues -- 0.14170 0.15263 0.16665 0.17507 0.17705 Alpha virt. eigenvalues -- 0.19838 0.21243 0.22067 0.22442 0.25424 Alpha virt. eigenvalues -- 0.27489 0.27654 0.30572 0.32441 0.38990 Alpha virt. eigenvalues -- 0.39923 0.42224 0.44296 0.45561 0.46119 Alpha virt. eigenvalues -- 0.48479 0.49903 0.52376 0.54085 0.54211 Alpha virt. eigenvalues -- 0.55883 0.56250 0.57122 0.59325 0.61787 Alpha virt. eigenvalues -- 0.62008 0.63278 0.64373 0.65594 0.67819 Alpha virt. eigenvalues -- 0.70067 0.71689 0.72981 0.75264 0.77414 Alpha virt. eigenvalues -- 0.77520 0.78680 0.81831 0.82096 0.82293 Alpha virt. eigenvalues -- 0.82947 0.83573 0.84460 0.85552 0.86018 Alpha virt. eigenvalues -- 0.86574 0.87611 0.89304 0.90773 0.92056 Alpha virt. eigenvalues -- 0.94366 0.94389 0.97257 0.99756 1.03099 Alpha virt. eigenvalues -- 1.04348 1.04432 1.07563 1.07797 1.08168 Alpha virt. eigenvalues -- 1.14945 1.15944 1.18249 1.19676 1.23762 Alpha virt. eigenvalues -- 1.24280 1.31777 1.35069 1.35627 1.37401 Alpha virt. eigenvalues -- 1.38480 1.40368 1.43684 1.45296 1.48598 Alpha virt. eigenvalues -- 1.50211 1.51620 1.52382 1.61587 1.63358 Alpha virt. eigenvalues -- 1.69139 1.71429 1.72022 1.73008 1.76303 Alpha virt. eigenvalues -- 1.77754 1.77919 1.79646 1.80457 1.82031 Alpha virt. eigenvalues -- 1.82445 1.84874 1.85989 1.86523 1.89840 Alpha virt. eigenvalues -- 1.92878 1.95316 1.96031 1.98625 2.01074 Alpha virt. eigenvalues -- 2.04055 2.05348 2.07172 2.08682 2.08811 Alpha virt. eigenvalues -- 2.13514 2.14471 2.22474 2.22558 2.26000 Alpha virt. eigenvalues -- 2.26695 2.29477 2.29541 2.31460 2.37114 Alpha virt. eigenvalues -- 2.37555 2.38760 2.41442 2.42268 2.46725 Alpha virt. eigenvalues -- 2.52132 2.58001 2.58146 2.62349 2.64344 Alpha virt. eigenvalues -- 2.65790 2.67076 2.67356 2.69209 2.69761 Alpha virt. eigenvalues -- 2.72637 2.81357 2.83403 2.89746 2.92083 Alpha virt. eigenvalues -- 2.99335 3.03258 3.08471 3.14576 3.23693 Alpha virt. eigenvalues -- 4.03880 4.09576 4.10943 4.17761 4.30266 Alpha virt. eigenvalues -- 4.34166 4.40749 4.41724 4.50904 4.54855 Alpha virt. eigenvalues -- 4.55476 4.74074 4.93955 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.895985 0.546464 -0.042797 0.512249 0.372196 -0.045381 2 C 0.546464 4.989230 -0.021651 -0.042797 -0.047011 0.005497 3 C -0.042797 -0.021651 4.989252 0.546447 0.005499 -0.047006 4 C 0.512249 -0.042797 0.546447 4.896074 -0.045387 0.372189 5 H 0.372196 -0.047011 0.005499 -0.045387 0.557627 -0.006168 6 H -0.045381 0.005497 -0.047006 0.372189 -0.006168 0.557652 7 C -0.003743 0.100683 -0.018677 -0.030012 0.000662 -0.000076 8 H 0.000290 -0.009902 0.000945 0.000619 -0.000073 0.000007 9 C -0.030022 -0.018708 0.100576 -0.003732 -0.000077 0.000665 10 H 0.000617 0.000943 -0.009876 0.000293 0.000007 -0.000073 11 H 0.006668 0.000227 0.364727 -0.038220 -0.000121 -0.006572 12 H -0.038220 0.364729 0.000227 0.006669 -0.006572 -0.000121 13 C -0.028347 -0.031956 0.372833 -0.031239 -0.000087 0.005055 14 H 0.000742 0.001405 -0.033833 0.003596 0.000012 -0.000151 15 H 0.001669 0.001679 -0.035610 -0.005812 -0.000002 -0.000088 16 C -0.031217 0.372798 -0.031947 -0.028372 0.005055 -0.000086 17 H 0.003592 -0.033853 0.001397 0.000743 -0.000151 0.000013 18 H -0.005796 -0.035583 0.001686 0.001664 -0.000088 -0.000002 19 C -0.002568 -0.005527 0.000232 -0.000922 0.001556 -0.000066 20 C -0.000905 0.000235 -0.005465 -0.002579 -0.000065 0.001550 21 O 0.003571 -0.002016 -0.002037 0.003611 -0.000307 -0.000305 22 O -0.002275 -0.002585 0.000023 0.000144 0.000302 0.000002 23 O 0.000144 0.000023 -0.002602 -0.002273 0.000002 0.000297 7 8 9 10 11 12 1 C -0.003743 0.000290 -0.030022 0.000617 0.006668 -0.038220 2 C 0.100683 -0.009902 -0.018708 0.000943 0.000227 0.364729 3 C -0.018677 0.000945 0.100576 -0.009876 0.364727 0.000227 4 C -0.030012 0.000619 -0.003732 0.000293 -0.038220 0.006669 5 H 0.000662 -0.000073 -0.000077 0.000007 -0.000121 -0.006572 6 H -0.000076 0.000007 0.000665 -0.000073 -0.006572 -0.000121 7 C 5.397053 0.356136 0.368488 -0.030408 0.001414 -0.013633 8 H 0.356136 0.527647 -0.030389 -0.002606 -0.000042 -0.000245 9 C 0.368488 -0.030389 5.397010 0.356151 -0.013638 0.001418 10 H -0.030408 -0.002606 0.356151 0.527705 -0.000239 -0.000042 11 H 0.001414 -0.000042 -0.013638 -0.000239 0.559413 -0.000004 12 H -0.013633 -0.000245 0.001418 -0.000042 -0.000004 0.559495 13 C -0.010349 -0.000387 -0.012718 -0.003130 -0.045631 0.004710 14 H 0.001196 -0.000242 -0.005206 0.004557 -0.001305 -0.000142 15 H 0.000186 0.000014 0.002100 0.000061 -0.000715 -0.000094 16 C -0.012765 -0.003150 -0.010373 -0.000390 0.004710 -0.045647 17 H -0.005210 0.004563 0.001202 -0.000243 -0.000143 -0.001295 18 H 0.002101 0.000061 0.000187 0.000014 -0.000094 -0.000722 19 C 0.325351 -0.026615 -0.030460 0.003716 -0.000021 -0.000208 20 C -0.030416 0.003712 0.325425 -0.026621 -0.000204 -0.000021 21 O -0.099402 0.002653 -0.099379 0.002654 0.000071 0.000070 22 O -0.074156 0.000417 0.003664 -0.000034 0.000000 0.002763 23 O 0.003666 -0.000034 -0.074184 0.000415 0.002783 0.000000 13 14 15 16 17 18 1 C -0.028347 0.000742 0.001669 -0.031217 0.003592 -0.005796 2 C -0.031956 0.001405 0.001679 0.372798 -0.033853 -0.035583 3 C 0.372833 -0.033833 -0.035610 -0.031947 0.001397 0.001686 4 C -0.031239 0.003596 -0.005812 -0.028372 0.000743 0.001664 5 H -0.000087 0.000012 -0.000002 0.005055 -0.000151 -0.000088 6 H 0.005055 -0.000151 -0.000088 -0.000086 0.000013 -0.000002 7 C -0.010349 0.001196 0.000186 -0.012765 -0.005210 0.002101 8 H -0.000387 -0.000242 0.000014 -0.003150 0.004563 0.000061 9 C -0.012718 -0.005206 0.002100 -0.010373 0.001202 0.000187 10 H -0.003130 0.004557 0.000061 -0.000390 -0.000243 0.000014 11 H -0.045631 -0.001305 -0.000715 0.004710 -0.000143 -0.000094 12 H 0.004710 -0.000142 -0.000094 -0.045647 -0.001295 -0.000722 13 C 5.061438 0.364464 0.375145 0.327563 -0.029474 -0.032118 14 H 0.364464 0.587022 -0.037924 -0.029476 -0.009554 0.004229 15 H 0.375145 -0.037924 0.570714 -0.032135 0.004237 -0.011442 16 C 0.327563 -0.029476 -0.032135 5.061555 0.364432 0.375142 17 H -0.029474 -0.009554 0.004237 0.364432 0.587079 -0.037926 18 H -0.032118 0.004229 -0.011442 0.375142 -0.037926 0.570667 19 C 0.000133 -0.000019 0.000002 0.000745 0.000256 -0.000028 20 C 0.000739 0.000255 -0.000028 0.000133 -0.000019 0.000002 21 O -0.000007 0.000000 0.000000 -0.000008 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000089 0.000004 -0.000001 23 O 0.000089 0.000004 -0.000001 0.000000 0.000000 0.000000 19 20 21 22 23 1 C -0.002568 -0.000905 0.003571 -0.002275 0.000144 2 C -0.005527 0.000235 -0.002016 -0.002585 0.000023 3 C 0.000232 -0.005465 -0.002037 0.000023 -0.002602 4 C -0.000922 -0.002579 0.003611 0.000144 -0.002273 5 H 0.001556 -0.000065 -0.000307 0.000302 0.000002 6 H -0.000066 0.001550 -0.000305 0.000002 0.000297 7 C 0.325351 -0.030416 -0.099402 -0.074156 0.003666 8 H -0.026615 0.003712 0.002653 0.000417 -0.000034 9 C -0.030460 0.325425 -0.099379 0.003664 -0.074184 10 H 0.003716 -0.026621 0.002654 -0.000034 0.000415 11 H -0.000021 -0.000204 0.000071 0.000000 0.002783 12 H -0.000208 -0.000021 0.000070 0.002763 0.000000 13 C 0.000133 0.000739 -0.000007 0.000000 0.000089 14 H -0.000019 0.000255 0.000000 0.000000 0.000004 15 H 0.000002 -0.000028 0.000000 0.000000 -0.000001 16 C 0.000745 0.000133 -0.000008 0.000089 0.000000 17 H 0.000256 -0.000019 0.000000 0.000004 0.000000 18 H -0.000028 0.000002 0.000000 -0.000001 0.000000 19 C 4.305947 -0.025573 0.215587 0.610085 0.000058 20 C -0.025573 4.305810 0.215496 0.000059 0.610145 21 O 0.215587 0.215496 8.360614 -0.065101 -0.065080 22 O 0.610085 0.000059 -0.065101 7.984696 -0.000027 23 O 0.000058 0.610145 -0.065080 -0.000027 7.984635 Mulliken charges: 1 1 C -0.112917 2 C -0.132324 3 C -0.132340 4 C -0.112952 5 H 0.163191 6 H 0.163171 7 C -0.228089 8 H 0.176621 9 C -0.228002 10 H 0.176529 11 H 0.166936 12 H 0.166885 13 C -0.286727 14 H 0.150370 15 H 0.168043 16 C -0.286656 17 H 0.150350 18 H 0.168048 19 C 0.628339 20 C 0.628335 21 O -0.470686 22 O -0.458067 23 O -0.458059 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.050275 2 C 0.034561 3 C 0.034596 4 C 0.050219 7 C -0.051468 9 C -0.051473 13 C 0.031686 16 C 0.031742 19 C 0.628339 20 C 0.628335 21 O -0.470686 22 O -0.458067 23 O -0.458059 APT charges: 1 1 C -0.451545 2 C -0.521128 3 C -0.520879 4 C -0.451819 5 H 0.499581 6 H 0.499485 7 C -0.567932 8 H 0.522809 9 C -0.567709 10 H 0.522662 11 H 0.504723 12 H 0.504956 13 C -0.989749 14 H 0.428295 15 H 0.630774 16 C -0.989585 17 H 0.427952 18 H 0.630980 19 C -0.389739 20 C -0.389829 21 O -0.173157 22 O 0.420374 23 O 0.420481 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.048036 2 C -0.016172 3 C -0.016156 4 C 0.047666 7 C -0.045123 9 C -0.045047 13 C 0.069320 16 C 0.069347 19 C -0.389739 20 C -0.389829 21 O -0.173157 22 O 0.420374 23 O 0.420481 Electronic spatial extent (au): = 1920.0127 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9154 Y= 0.0015 Z= -1.5515 Tot= 6.1155 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1780 YY= -82.0844 ZZ= -69.1616 XY= 0.0000 XZ= -0.6942 YZ= -0.0026 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7034 YY= -4.6097 ZZ= 8.3131 XY= 0.0000 XZ= -0.6942 YZ= -0.0026 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.8001 YYY= 0.0156 ZZZ= 1.7480 XYY= -27.6265 XXY= -0.0058 XXZ= -9.5777 XZZ= 7.9257 YZZ= 0.0028 YYZ= -0.9983 XYZ= 0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.9071 YYYY= -846.8903 ZZZZ= -371.7455 XXXY= -0.0148 XXXZ= -3.5461 YYYX= 0.0047 YYYZ= -0.0124 ZZZX= 14.3697 ZZZY= 0.0086 XXYY= -393.5100 XXZZ= -282.8247 YYZZ= -183.2112 XXYZ= -0.0165 YYXZ= 1.2376 ZZXY= 0.0063 N-N= 8.133548240992D+02 E-N=-3.054079979238D+03 KE= 6.070999389009D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 182.089 -0.041 232.695 -16.747 0.012 170.737 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 -0.000008390 -0.000030128 -0.000062046 2 6 -0.000003721 -0.000053219 0.000075647 3 6 0.000004462 0.000096144 0.000111732 4 6 -0.000031309 -0.000032750 -0.000099298 5 1 -0.000018543 0.000010399 0.000002627 6 1 -0.000011151 0.000004888 0.000002825 7 6 0.000026805 0.000169508 0.000017680 8 1 0.000016618 0.000007745 -0.000001713 9 6 0.000027542 -0.000134558 0.000014647 10 1 0.000020951 -0.000021899 0.000011774 11 1 -0.000000540 -0.000008032 -0.000006237 12 1 0.000006977 0.000006247 -0.000002686 13 6 0.000009226 -0.000014722 -0.000012868 14 1 0.000001622 -0.000002920 -0.000011574 15 1 0.000002817 0.000001431 -0.000006815 16 6 0.000011314 0.000018727 -0.000006275 17 1 0.000001002 0.000004994 -0.000010869 18 1 0.000001669 -0.000005702 -0.000007913 19 6 0.000115876 0.000165425 0.000031246 20 6 0.000007239 -0.000078185 0.000021665 21 8 -0.000055745 -0.000003375 -0.000036375 22 8 -0.000104544 -0.000122972 -0.000027978 23 8 -0.000020176 0.000022955 0.000002804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169508 RMS 0.000051098 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 0.2752 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 -1.015490 0.706446 1.446541 2 6 0 -1.407025 1.370910 0.296663 3 6 0 -1.406048 -1.370364 0.299747 4 6 0 -1.014762 -0.702953 1.448044 5 1 0 -0.497483 1.243505 2.236643 6 1 0 -0.496212 -1.237900 2.239230 7 6 0 0.315432 0.692362 -1.082051 8 1 0 -0.082029 1.346708 -1.846023 9 6 0 0.315259 -0.692560 -1.081953 10 1 0 -0.082922 -1.346780 -1.845653 11 1 0 -1.246595 -2.443737 0.229420 12 1 0 -1.248800 2.444326 0.224139 13 6 0 -2.478875 -0.780401 -0.590949 14 1 0 -2.398572 -1.178138 -1.608184 15 1 0 -3.442794 -1.141459 -0.208158 16 6 0 -2.478911 0.778105 -0.593322 17 1 0 -2.397545 1.172763 -1.611680 18 1 0 -3.443240 1.140319 -0.212677 19 6 0 1.430002 1.140801 -0.220027 20 6 0 1.429852 -1.141246 -0.220188 21 8 0 1.989298 -0.000270 0.367211 22 8 0 1.855980 2.242123 0.003846 23 8 0 1.855472 -2.242654 0.003541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384569 0.000000 3 C 2.404332 2.741275 0.000000 4 C 1.409400 2.404257 1.384604 0.000000 5 H 1.086749 2.146396 3.377775 2.162907 0.000000 6 H 2.162981 3.377726 2.146379 1.086756 2.481407 7 C 2.857504 2.308275 3.021208 3.180833 3.460971 8 H 3.481704 2.519386 3.706729 3.990236 4.105047 9 C 3.181414 3.020720 2.308985 2.858313 3.927083 10 H 3.990484 3.705214 2.520707 3.482999 4.852482 11 H 3.385033 3.818611 1.087429 2.137550 4.264489 12 H 2.137506 1.087437 3.818678 3.384979 2.461021 13 C 2.916089 2.562198 1.514052 2.511398 4.002173 14 H 3.846547 3.333055 2.159226 3.388401 4.925565 15 H 3.470532 3.272796 2.111564 2.971638 4.509985 16 C 2.511529 1.514077 2.562133 2.916237 3.485879 17 H 3.388251 2.159205 3.332284 3.846077 4.292415 18 H 2.972410 2.111580 3.273569 3.471764 3.832401 19 C 2.991077 2.892860 3.823518 3.486941 3.124255 20 C 3.488788 3.824386 2.892257 2.991861 3.929081 21 O 3.270038 3.663348 3.661977 3.268996 3.350497 22 O 3.561602 3.389978 4.876314 4.358938 3.394320 23 O 4.361406 4.877258 3.389120 3.563076 4.761979 6 7 8 9 10 6 H 0.000000 7 C 3.926269 0.000000 8 H 4.851911 1.081571 0.000000 9 C 3.462101 1.384922 2.213652 0.000000 10 H 4.107181 2.213566 2.693489 1.081568 0.000000 11 H 2.460987 3.740989 4.475618 2.688068 2.619805 12 H 4.264478 2.687440 2.617573 3.740617 4.473902 13 C 3.485710 3.196618 3.441610 2.838307 2.763270 14 H 4.292452 3.337874 3.434791 2.806703 2.333895 15 H 3.831626 4.272101 4.490915 3.884326 3.743299 16 C 4.002340 2.838055 2.763623 3.195153 3.438639 17 H 4.925025 2.805626 2.333836 3.334569 3.429333 18 H 4.511402 3.883824 3.742747 4.270995 4.488208 19 C 3.926380 1.478665 2.229910 2.312311 3.334616 20 C 3.125348 2.312328 3.334522 1.478606 2.229992 21 O 3.348722 2.319899 3.317100 2.319860 3.317221 22 O 4.758183 2.440127 2.824829 3.487857 4.478863 23 O 3.396800 3.487772 4.478651 2.439948 2.824797 11 12 13 14 15 11 H 0.000000 12 H 4.888067 0.000000 13 C 2.226703 3.546311 0.000000 14 H 2.511091 4.219198 1.095176 0.000000 15 H 2.590501 4.225913 1.098194 1.746945 0.000000 16 C 3.546233 2.226590 1.558508 2.205286 2.182235 17 H 4.218223 2.511318 2.205302 2.350904 2.901386 18 H 4.226837 2.589750 2.182259 2.900692 2.281782 19 C 4.496119 3.012050 4.371261 4.686410 5.380799 20 C 3.010315 4.497658 3.942819 4.072434 4.872661 21 O 4.057156 4.059779 4.635865 4.954085 5.580411 22 O 5.624423 3.119146 5.317932 5.691928 6.290515 23 O 3.116773 5.626096 4.612826 4.672017 5.415632 16 17 18 19 20 16 C 0.000000 17 H 1.095184 0.000000 18 H 1.098189 1.746923 0.000000 19 C 3.943412 4.072817 4.873247 0.000000 20 C 4.370533 4.684000 5.380763 2.282047 0.000000 21 O 4.636095 4.953424 5.581189 1.399894 1.399944 22 O 4.614242 4.673963 5.416879 1.201868 3.417450 23 O 5.316775 5.688776 6.290278 3.417423 1.201793 21 22 23 21 O 0.000000 22 O 2.275552 0.000000 23 O 2.275621 4.484778 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2210932 0.8446030 0.6452079 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 812.5216476052 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.20D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.152658 -0.000004 -0.023946 Rot= 1.000000 0.000000 -0.000010 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274794831. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683661872 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.01D-01 1.53D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.91D-02 4.70D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.61D-04 1.83D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.90D-07 1.45D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.02D-09 4.78D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 9.98D-13 1.35D-07. 10 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 9.76D-16 3.80D-09. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 399 with 72 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 0.000051165 0.000381634 -0.000077388 2 6 -0.002333842 0.000785791 0.001907167 3 6 -0.002320457 -0.000740846 0.001944089 4 6 0.000029028 -0.000444647 -0.000113354 5 1 0.000085123 -0.000014250 -0.000116790 6 1 0.000092602 0.000029457 -0.000116767 7 6 0.002139173 0.000051208 -0.002266906 8 1 0.000044027 -0.000117256 0.000209874 9 6 0.002137910 -0.000015723 -0.002269554 10 1 0.000048453 0.000102668 0.000221655 11 1 -0.000159491 -0.000056182 0.000120519 12 1 -0.000152243 0.000054471 0.000123986 13 6 -0.000165169 -0.000070939 0.000153856 14 1 0.000104402 -0.000008830 0.000022891 15 1 -0.000048553 0.000030729 -0.000158986 16 6 -0.000163871 0.000074707 0.000160602 17 1 0.000103928 0.000011055 0.000023755 18 1 -0.000049597 -0.000035613 -0.000160267 19 6 0.000553606 0.000065428 -0.000088748 20 6 0.000443803 0.000021518 -0.000097642 21 8 0.000052714 -0.000004110 0.000342322 22 8 -0.000287800 -0.000141397 0.000102314 23 8 -0.000204912 0.000041129 0.000133373 ------------------------------------------------------------------- Cartesian Forces: Max 0.002333842 RMS 0.000765994 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 = 0.000002867 at pt 17 Maximum DWI gradient std dev = 0.048765476 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27511 NET REACTION COORDINATE UP TO THIS POINT = 0.27511 # 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 -1.015595 0.709267 1.445636 2 6 0 -1.421977 1.375866 0.309258 3 6 0 -1.421024 -1.375289 0.312343 4 6 0 -1.014885 -0.705895 1.447134 5 1 0 -0.487427 1.243347 2.230964 6 1 0 -0.486042 -1.237765 2.233510 7 6 0 0.329911 0.688806 -1.095617 8 1 0 -0.086558 1.349989 -1.842759 9 6 0 0.329698 -0.688975 -1.095474 10 1 0 -0.087454 -1.350207 -1.842191 11 1 0 -1.257811 -2.447829 0.238144 12 1 0 -1.259862 2.448430 0.232961 13 6 0 -2.479833 -0.780525 -0.590325 14 1 0 -2.391259 -1.178315 -1.606954 15 1 0 -3.448475 -1.140389 -0.218138 16 6 0 -2.479871 0.778299 -0.592668 17 1 0 -2.390290 1.173062 -1.610398 18 1 0 -3.448913 1.139226 -0.222582 19 6 0 1.432632 1.140179 -0.221038 20 6 0 1.432351 -1.140628 -0.221102 21 8 0 1.989849 -0.000272 0.369015 22 8 0 1.855154 2.242311 0.004694 23 8 0 1.854763 -2.242840 0.004443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378716 0.000000 3 C 2.407094 2.751157 0.000000 4 C 1.415163 2.407118 1.378690 0.000000 5 H 1.086712 2.141005 3.377864 2.166137 0.000000 6 H 2.166127 3.377838 2.141025 1.086714 2.481114 7 C 2.875547 2.348369 3.051002 3.196756 3.470115 8 H 3.476662 2.532823 3.721882 3.988966 4.094788 9 C 3.197208 3.050444 2.349044 2.876291 3.932780 10 H 3.989071 3.720371 2.533980 3.477776 4.845317 11 H 3.388800 3.827879 1.087422 2.134246 4.264928 12 H 2.134230 1.087426 3.827937 3.388805 2.457824 13 C 2.916953 2.564826 1.513152 2.510554 4.003176 14 H 3.843660 3.336947 2.159596 3.383052 4.921244 15 H 3.479695 3.273588 2.108825 2.980650 4.521958 16 C 2.510688 1.513175 2.564789 2.917158 3.486977 17 H 3.382934 2.159592 3.336241 3.843270 4.287411 18 H 2.981419 2.108868 3.274334 3.480937 3.847224 19 C 2.992875 2.912998 3.841280 3.490147 3.116021 20 C 3.491786 3.842033 2.912281 2.993487 3.921928 21 O 3.270360 3.679387 3.678035 3.269353 3.339213 22 O 3.559177 3.403392 4.890299 4.360009 3.382587 23 O 4.362445 4.891316 3.402680 3.560679 4.753604 6 7 8 9 10 6 H 0.000000 7 C 3.931989 0.000000 8 H 4.844794 1.081126 0.000000 9 C 3.471129 1.377780 2.211126 0.000000 10 H 4.096688 2.211139 2.700196 1.081124 0.000000 11 H 2.457920 3.760088 4.486136 2.718877 2.627224 12 H 4.264860 2.718231 2.625229 3.759621 4.484466 13 C 3.486877 3.210750 3.440269 2.856050 2.759562 14 H 4.287487 3.339517 3.429223 2.811525 2.322154 15 H 3.846566 4.288604 4.488191 3.904879 3.738720 16 C 4.003392 2.855844 2.759983 3.209265 3.437368 17 H 4.920760 2.810516 2.322171 3.336265 3.423984 18 H 4.523393 3.904432 3.738292 4.287443 4.485512 19 C 3.919277 1.478046 2.232026 2.308010 3.337787 20 C 3.116855 2.308025 3.337669 1.477959 2.231964 21 O 3.337329 2.318484 3.320635 2.318436 3.320685 22 O 4.749710 2.439350 2.824813 3.482790 4.482287 23 O 3.385008 3.482794 4.482110 2.439291 2.824723 11 12 13 14 15 11 H 0.000000 12 H 4.896263 0.000000 13 C 2.227016 3.548560 0.000000 14 H 2.510131 4.221211 1.095270 0.000000 15 H 2.591641 4.227663 1.098313 1.745838 0.000000 16 C 3.548462 2.226976 1.558826 2.205666 2.181703 17 H 4.220246 2.510459 2.205691 2.351380 2.900034 18 H 4.228494 2.591038 2.181696 2.899330 2.279619 19 C 4.508119 3.027732 4.374113 4.681701 5.387597 20 C 3.025996 4.509493 3.946034 4.067186 4.880826 21 O 4.068779 4.071275 4.637584 4.948368 5.587484 22 O 5.634046 3.130163 5.318243 5.685958 6.294505 23 O 3.128059 5.635701 4.613116 4.664603 5.421187 16 17 18 19 20 16 C 0.000000 17 H 1.095279 0.000000 18 H 1.098306 1.745812 0.000000 19 C 3.946739 4.067695 4.881546 0.000000 20 C 4.373308 4.679305 5.387437 2.280808 0.000000 21 O 4.637823 4.947768 5.588254 1.399744 1.399805 22 O 4.614393 4.666435 5.422323 1.201738 3.416728 23 O 5.317224 5.683008 6.294354 3.416703 1.201738 21 22 23 21 O 0.000000 22 O 2.275973 0.000000 23 O 2.276022 4.485152 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2178663 0.8413682 0.6436305 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 811.6137710540 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.17D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000080 -0.000001 -0.000036 Rot= 1.000000 0.000000 0.000027 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274794831. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.684374400 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.01D-01 1.51D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.83D-02 4.50D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.56D-04 1.94D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.13D-07 1.51D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.07D-09 4.63D-06. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.06D-12 1.54D-07. 8 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.03D-15 4.08D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 396 with 72 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 0.000050934 0.000681832 -0.000108423 2 6 -0.004054966 0.001387991 0.003244768 3 6 -0.004052287 -0.001386983 0.003240381 4 6 0.000051106 -0.000687613 -0.000106217 5 1 0.000203500 -0.000018076 -0.000156531 6 1 0.000202613 0.000017411 -0.000157664 7 6 0.003800621 -0.000535768 -0.003821919 8 1 -0.000012978 -0.000069056 0.000193834 9 6 0.003793621 0.000528864 -0.003819550 10 1 -0.000011723 0.000070650 0.000194362 11 1 -0.000285233 -0.000100050 0.000220502 12 1 -0.000284694 0.000100001 0.000220731 13 6 -0.000347681 -0.000072890 0.000261536 14 1 0.000173134 -0.000004493 0.000052675 15 1 -0.000105563 0.000040013 -0.000253678 16 6 -0.000347142 0.000078583 0.000265500 17 1 0.000173244 0.000005754 0.000053132 18 1 -0.000105457 -0.000040304 -0.000253070 19 6 0.000762790 -0.000173936 -0.000268157 20 6 0.000761620 0.000174751 -0.000262509 21 8 0.000219612 0.000000970 0.000652990 22 8 -0.000295168 0.000014108 0.000299837 23 8 -0.000289900 -0.000011760 0.000307471 ------------------------------------------------------------------- Cartesian Forces: Max 0.004054966 RMS 0.001322112 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 = 0.000002890 at pt 14 Maximum DWI gradient std dev = 0.029283446 at pt 12 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 = 0.27508 NET REACTION COORDINATE UP TO THIS POINT = 0.55019 # 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 -1.015519 0.711963 1.444929 2 6 0 -1.436981 1.380834 0.321602 3 6 0 -1.436012 -1.380247 0.324677 4 6 0 -1.014811 -0.708610 1.446428 5 1 0 -0.477729 1.243294 2.225556 6 1 0 -0.476352 -1.237743 2.228087 7 6 0 0.344338 0.685580 -1.109323 8 1 0 -0.089971 1.352721 -1.840336 9 6 0 0.344104 -0.685766 -1.109173 10 1 0 -0.090835 -1.352921 -1.839794 11 1 0 -1.270459 -2.452253 0.247744 12 1 0 -1.272492 2.452855 0.242570 13 6 0 -2.481162 -0.780675 -0.589411 14 1 0 -2.383949 -1.178400 -1.605380 15 1 0 -3.454522 -1.139435 -0.228296 16 6 0 -2.481198 0.778464 -0.591742 17 1 0 -2.382971 1.173189 -1.608793 18 1 0 -3.454949 1.138252 -0.232729 19 6 0 1.435413 1.139503 -0.222189 20 6 0 1.435128 -1.139952 -0.222235 21 8 0 1.990502 -0.000270 0.370799 22 8 0 1.854432 2.242464 0.005636 23 8 0 1.854050 -2.242987 0.005403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373639 0.000000 3 C 2.410211 2.761083 0.000000 4 C 1.420574 2.410237 1.373619 0.000000 5 H 1.086696 2.136381 3.378551 2.169199 0.000000 6 H 2.169190 3.378526 2.136404 1.086697 2.481038 7 C 2.893805 2.388309 3.081176 3.212930 3.479692 8 H 3.472777 2.547391 3.737409 3.988388 4.085806 9 C 3.213356 3.080619 2.388942 2.894524 3.939174 10 H 3.988507 3.735928 2.548565 3.473920 4.839120 11 H 3.392714 3.837414 1.087439 2.131311 4.265820 12 H 2.131293 1.087443 3.837467 3.392718 2.454979 13 C 2.917981 2.567563 1.512409 2.509983 4.004276 14 H 3.840632 3.340611 2.159733 3.377687 4.916740 15 H 3.489425 3.274845 2.106692 2.990401 4.534322 16 C 2.510113 1.512427 2.567542 2.918187 3.488140 17 H 3.377555 2.159731 3.339922 3.840235 4.282183 18 H 2.991167 2.106733 3.275614 3.490665 3.862387 19 C 2.994853 2.933360 3.859182 3.493337 3.108431 20 C 3.494953 3.859940 2.932627 2.995446 3.915426 21 O 3.270656 3.695607 3.694247 3.269653 3.328474 22 O 3.556770 3.416963 4.904370 4.360880 3.371255 23 O 4.363300 4.905400 3.416250 3.558262 4.745569 6 7 8 9 10 6 H 0.000000 7 C 3.938401 0.000000 8 H 4.838580 1.080779 0.000000 9 C 3.480679 1.371346 2.208722 0.000000 10 H 4.087730 2.208722 2.705643 1.080775 0.000000 11 H 2.455075 3.780899 4.497940 2.751093 2.637775 12 H 4.265751 2.750458 2.635744 3.780415 4.496275 13 C 3.488046 3.225471 3.440056 2.874245 2.757641 14 H 4.282278 3.341264 3.424049 2.816235 2.311661 15 H 3.861732 4.305604 4.486615 3.925725 3.735892 16 C 4.004489 2.874052 2.758029 3.223978 3.437190 17 H 4.916242 2.815218 2.311643 3.338005 3.418842 18 H 4.535747 3.925292 3.735435 4.304417 4.483956 19 C 3.912799 1.477666 2.233979 2.304192 3.340398 20 C 3.109244 2.304195 3.340299 1.477592 2.233924 21 O 3.326594 2.317543 3.323865 2.317509 3.323906 22 O 4.741696 2.438730 2.824882 3.478278 4.485138 23 O 3.373665 3.478268 4.484985 2.438679 2.824809 11 12 13 14 15 11 H 0.000000 12 H 4.905111 0.000000 13 C 2.227286 3.550886 0.000000 14 H 2.509309 4.223300 1.095366 0.000000 15 H 2.592342 4.229363 1.098427 1.744707 0.000000 16 C 3.550797 2.227248 1.559141 2.205954 2.181235 17 H 4.222351 2.509633 2.205984 2.351591 2.898658 18 H 4.230198 2.591758 2.181230 2.897945 2.277691 19 C 4.521426 3.045267 4.377384 4.676902 5.394910 20 C 3.043554 4.522777 3.949839 4.062009 4.889654 21 O 4.081817 4.084287 4.639699 4.942579 5.595077 22 O 5.644814 3.142938 5.318911 5.679925 6.298964 23 O 3.140872 5.646455 4.613699 4.657102 5.427097 16 17 18 19 20 16 C 0.000000 17 H 1.095377 0.000000 18 H 1.098421 1.744681 0.000000 19 C 3.950540 4.062495 4.890374 0.000000 20 C 4.376582 4.674511 5.394736 2.279454 0.000000 21 O 4.639937 4.941969 5.595839 1.399586 1.399644 22 O 4.614959 4.658897 5.428225 1.201667 3.415915 23 O 5.317906 5.676992 6.298806 3.415888 1.201666 21 22 23 21 O 0.000000 22 O 2.276338 0.000000 23 O 2.276381 4.485451 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2145581 0.8379679 0.6419749 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 810.6533373529 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.17D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000102 0.000000 -0.000035 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274794831. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.685412270 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.02D-01 1.48D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.75D-02 4.27D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.51D-04 2.03D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.21D-07 1.55D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.10D-09 4.46D-06. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.09D-12 1.67D-07. 8 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.04D-15 4.21D-09. InvSVY: IOpt=1 It= 1 EMax= 7.49D-16 Solved reduced A of dimension 396 with 72 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 0.000091667 0.000825423 -0.000130701 2 6 -0.005269153 0.001752304 0.004177997 3 6 -0.005262620 -0.001748634 0.004175444 4 6 0.000090891 -0.000831647 -0.000130562 5 1 0.000248089 -0.000012257 -0.000177159 6 1 0.000247955 0.000011339 -0.000177564 7 6 0.004976354 -0.000679037 -0.004929709 8 1 0.000002994 -0.000046028 0.000159384 9 6 0.004970705 0.000674941 -0.004926913 10 1 0.000003614 0.000045800 0.000157852 11 1 -0.000410100 -0.000138342 0.000307290 12 1 -0.000409839 0.000138452 0.000307553 13 6 -0.000567911 -0.000083780 0.000390946 14 1 0.000225183 -0.000001034 0.000070762 15 1 -0.000153751 0.000042997 -0.000330320 16 6 -0.000567700 0.000088542 0.000395038 17 1 0.000225454 0.000002193 0.000071661 18 1 -0.000153427 -0.000043796 -0.000330060 19 6 0.001065011 -0.000221111 -0.000421138 20 6 0.001063525 0.000221024 -0.000415620 21 8 0.000315119 0.000000494 0.000823565 22 8 -0.000367860 0.000040263 0.000462218 23 8 -0.000364202 -0.000038108 0.000470035 ------------------------------------------------------------------- Cartesian Forces: Max 0.005269153 RMS 0.001716147 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 = 0.000002519 at pt 28 Maximum DWI gradient std dev = 0.016765562 at pt 24 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 = 0.27510 NET REACTION COORDINATE UP TO THIS POINT = 0.82530 # 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 -1.015326 0.714423 1.444379 2 6 0 -1.452001 1.385688 0.333693 3 6 0 -1.451012 -1.385089 0.336762 4 6 0 -1.014620 -0.711088 1.445879 5 1 0 -0.469007 1.243397 2.220645 6 1 0 -0.467633 -1.237872 2.223163 7 6 0 0.358793 0.682830 -1.123119 8 1 0 -0.091574 1.355027 -1.839201 9 6 0 0.358543 -0.683028 -1.122965 10 1 0 -0.092405 -1.355213 -1.838689 11 1 0 -1.284768 -2.456919 0.258301 12 1 0 -1.286796 2.457527 0.253134 13 6 0 -2.482864 -0.780820 -0.588297 14 1 0 -2.376487 -1.178362 -1.603542 15 1 0 -3.460934 -1.138637 -0.238816 16 6 0 -2.482900 0.778620 -0.590617 17 1 0 -2.375500 1.173186 -1.606927 18 1 0 -3.461353 1.137427 -0.243246 19 6 0 1.438483 1.138856 -0.223525 20 6 0 1.438194 -1.139305 -0.223556 21 8 0 1.991214 -0.000269 0.372529 22 8 0 1.853712 2.242636 0.006732 23 8 0 1.853336 -2.243155 0.006515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369271 0.000000 3 C 2.413419 2.770779 0.000000 4 C 1.425512 2.413447 1.369254 0.000000 5 H 1.086677 2.132396 3.379687 2.172088 0.000000 6 H 2.172079 3.379666 2.132420 1.086677 2.481270 7 C 2.912258 2.428021 3.111742 3.229399 3.490021 8 H 3.470676 2.563820 3.753814 3.989059 4.078881 9 C 3.229805 3.111191 2.428618 2.912957 3.946603 10 H 3.989199 3.752370 2.565013 3.471853 4.834542 11 H 3.396586 3.846983 1.087480 2.128673 4.267154 12 H 2.128655 1.087484 3.847032 3.396592 2.452344 13 C 2.919108 2.570311 1.511818 2.509676 4.005400 14 H 3.837345 3.343936 2.159634 3.372239 4.912006 15 H 3.499711 3.276552 2.105188 3.000908 4.546940 16 C 2.509801 1.511831 2.570304 2.919313 3.489266 17 H 3.372092 2.159633 3.343258 3.836939 4.276675 18 H 3.001676 2.105228 3.277342 3.500950 3.877644 19 C 2.997203 2.954034 3.877293 3.496700 3.102163 20 C 3.498297 3.878060 2.953283 2.997779 3.910090 21 O 3.270922 3.711889 3.710516 3.269920 3.318874 22 O 3.554383 3.430598 4.918385 4.361531 3.360790 23 O 4.363937 4.919431 3.429877 3.555864 4.738322 6 7 8 9 10 6 H 0.000000 7 C 3.945843 0.000000 8 H 4.833978 1.080487 0.000000 9 C 3.490987 1.365858 2.206642 0.000000 10 H 4.080834 2.206636 2.710240 1.080486 0.000000 11 H 2.452442 3.803635 4.511558 2.784790 2.651952 12 H 4.267085 2.784166 2.649891 3.803139 4.509908 13 C 3.489178 3.240883 3.441638 2.892927 2.758206 14 H 4.276791 3.343143 3.419711 2.820763 2.302955 15 H 3.876989 4.323199 4.486890 3.946860 3.735436 16 C 4.005608 2.892742 2.758559 3.239384 3.438807 17 H 4.911491 2.819730 2.302897 3.339872 3.414533 18 H 4.548360 3.946435 3.734947 4.321987 4.484250 19 C 3.907479 1.477484 2.235669 2.300983 3.342567 20 C 3.102954 2.300978 3.342483 1.477420 2.235622 21 O 3.316991 2.316978 3.326648 2.316954 3.326684 22 O 4.734463 2.438101 2.824793 3.474370 4.487479 23 O 3.363186 3.474352 4.487344 2.438058 2.824735 11 12 13 14 15 11 H 0.000000 12 H 4.914449 0.000000 13 C 2.227436 3.553234 0.000000 14 H 2.508589 4.225442 1.095481 0.000000 15 H 2.592430 4.230992 1.098541 1.743582 0.000000 16 C 3.553153 2.227400 1.559441 2.206155 2.180869 17 H 4.224504 2.508911 2.206190 2.351551 2.897313 18 H 4.231832 2.591863 2.180865 2.896588 2.276069 19 C 4.536282 3.064839 4.381230 4.672039 5.402916 20 C 3.063138 4.537621 3.954269 4.056807 4.899152 21 O 4.096368 4.098825 4.642178 4.936555 5.603173 22 O 5.656780 3.157480 5.319890 5.673693 6.303869 23 O 3.155438 5.658415 4.614635 4.649459 5.433380 16 17 18 19 20 16 C 0.000000 17 H 1.095492 0.000000 18 H 1.098535 1.743554 0.000000 19 C 3.954968 4.057271 4.899876 0.000000 20 C 4.380428 4.669646 5.402727 2.278162 0.000000 21 O 4.642415 4.935933 5.603929 1.399428 1.399483 22 O 4.615883 4.651220 5.434509 1.201567 3.415145 23 O 5.318894 5.670770 6.303700 3.415116 1.201565 21 22 23 21 O 0.000000 22 O 2.276694 0.000000 23 O 2.276733 4.485790 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2111514 0.8344033 0.6402358 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 809.6401382556 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.18D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000123 0.000000 -0.000032 Rot= 1.000000 0.000000 0.000017 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274794831. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.686669660 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.02D-01 1.45D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.78D-02 4.07D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.46D-04 2.09D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.16D-07 1.56D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.09D-09 4.41D-06. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.08D-12 1.72D-07. 8 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.04D-15 4.24D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 396 with 72 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 0.000129692 0.000864817 -0.000121358 2 6 -0.006036727 0.001935736 0.004718153 3 6 -0.006028031 -0.001931402 0.004715591 4 6 0.000129762 -0.000870481 -0.000121367 5 1 0.000258584 -0.000003804 -0.000175443 6 1 0.000258541 0.000002968 -0.000175885 7 6 0.005743346 -0.000700071 -0.005636368 8 1 0.000044743 -0.000027631 0.000096366 9 6 0.005737965 0.000696508 -0.005634604 10 1 0.000045497 0.000027604 0.000094747 11 1 -0.000522537 -0.000165603 0.000381530 12 1 -0.000522551 0.000165817 0.000381744 13 6 -0.000801831 -0.000087474 0.000518015 14 1 0.000259636 0.000004825 0.000089057 15 1 -0.000188956 0.000041119 -0.000384495 16 6 -0.000801853 0.000091333 0.000521992 17 1 0.000260015 -0.000003731 0.000090074 18 1 -0.000188611 -0.000042228 -0.000384441 19 6 0.001324527 -0.000241099 -0.000568914 20 6 0.001322924 0.000240944 -0.000563800 21 8 0.000391965 0.000000183 0.000909367 22 8 -0.000409173 0.000066734 0.000621079 23 8 -0.000406927 -0.000065064 0.000628962 ------------------------------------------------------------------- Cartesian Forces: Max 0.006036727 RMS 0.001965528 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 = 0.000002049 at pt 19 Maximum DWI gradient std dev = 0.011654577 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 = 0.27511 NET REACTION COORDINATE UP TO THIS POINT = 1.10040 # 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 -1.015056 0.716641 1.443969 2 6 0 -1.466999 1.390359 0.345521 3 6 0 -1.465987 -1.389749 0.348583 4 6 0 -1.014348 -0.713319 1.445469 5 1 0 -0.461316 1.243646 2.216284 6 1 0 -0.459940 -1.238142 2.218790 7 6 0 0.373281 0.680511 -1.136967 8 1 0 -0.091264 1.356946 -1.839534 9 6 0 0.373018 -0.680717 -1.136811 10 1 0 -0.092065 -1.357117 -1.839055 11 1 0 -1.300725 -2.461769 0.269808 12 1 0 -1.302756 2.462383 0.264647 13 6 0 -2.484960 -0.780950 -0.586979 14 1 0 -2.368937 -1.178191 -1.601424 15 1 0 -3.467667 -1.138025 -0.249609 16 6 0 -2.484997 0.778758 -0.589289 17 1 0 -2.367937 1.173043 -1.604781 18 1 0 -3.468079 1.136783 -0.254042 19 6 0 1.441841 1.138250 -0.225062 20 6 0 1.441549 -1.138700 -0.225081 21 8 0 1.991981 -0.000269 0.374183 22 8 0 1.853006 2.242831 0.007997 23 8 0 1.852633 -2.243348 0.007794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365554 0.000000 3 C 2.416628 2.780110 0.000000 4 C 1.429961 2.416659 1.365538 0.000000 5 H 1.086661 2.129009 3.381189 2.174790 0.000000 6 H 2.174782 3.381172 2.129035 1.086661 2.481790 7 C 2.930873 2.467445 3.142569 3.246113 3.501138 8 H 3.470559 2.582291 3.771214 3.991156 4.074241 9 C 3.246503 3.142026 2.468008 2.931556 3.955064 10 H 3.991320 3.769806 2.583503 3.471769 4.831779 11 H 3.400375 3.856458 1.087540 2.126327 4.268896 12 H 2.126309 1.087544 3.856503 3.400383 2.449945 13 C 2.920299 2.573010 1.511363 2.509605 4.006545 14 H 3.833771 3.346869 2.159306 3.366686 4.907057 15 H 3.510456 3.278655 2.104263 3.012050 4.559730 16 C 2.509726 1.511372 2.573015 2.920503 3.490364 17 H 3.366522 2.159304 3.346199 3.833352 4.270917 18 H 3.012820 2.104304 3.279465 3.511696 3.892885 19 C 2.999960 2.974975 3.895551 3.500264 3.097303 20 C 3.501846 3.896329 2.974203 3.000520 3.905987 21 O 3.271188 3.728164 3.726775 3.270184 3.310487 22 O 3.552049 3.444280 4.932277 4.361980 3.351267 23 O 4.364375 4.933340 3.443546 3.553517 4.731904 6 7 8 9 10 6 H 0.000000 7 C 3.954313 0.000000 8 H 4.831190 1.080263 0.000000 9 C 3.502085 1.361228 2.204869 0.000000 10 H 4.076223 2.204859 2.714064 1.080262 0.000000 11 H 2.450043 3.828215 4.527108 2.819954 2.669910 12 H 4.268829 2.819342 2.667823 3.827712 4.525474 13 C 3.490282 3.256977 3.445182 2.912113 2.761451 14 H 4.271053 3.345183 3.416344 2.825183 2.296220 15 H 3.892228 4.341355 4.489192 3.968264 3.737516 16 C 4.006750 2.911933 2.761770 3.255472 3.442383 17 H 4.906522 2.824131 2.296121 3.341894 3.411186 18 H 4.561147 3.967844 3.736996 4.340116 4.486566 19 C 3.903386 1.477470 2.237132 2.298328 3.344354 20 C 3.098073 2.298317 3.344282 1.477416 2.237094 21 O 3.308598 2.316727 3.329037 2.316712 3.329070 22 O 4.728055 2.437493 2.824597 3.471035 4.489380 23 O 3.353646 3.471010 4.489262 2.437457 2.824554 11 12 13 14 15 11 H 0.000000 12 H 4.924155 0.000000 13 C 2.227476 3.555570 0.000000 14 H 2.508019 4.227616 1.095610 0.000000 15 H 2.591859 4.232522 1.098651 1.742477 0.000000 16 C 3.555497 2.227441 1.559709 2.206249 2.180615 17 H 4.226687 2.508340 2.206287 2.351237 2.896020 18 H 4.233369 2.591308 2.180611 2.895281 2.274813 19 C 4.552659 3.086415 4.385668 4.667151 5.411590 20 C 3.084719 4.553992 3.959347 4.051627 4.909278 21 O 4.112394 4.114845 4.645029 4.930327 5.611717 22 O 5.669905 3.173784 5.321203 5.667312 6.309209 23 O 3.171754 5.671539 4.615959 4.641744 5.439999 16 17 18 19 20 16 C 0.000000 17 H 1.095622 0.000000 18 H 1.098646 1.742447 0.000000 19 C 3.960045 4.052067 4.910006 0.000000 20 C 4.384866 4.664752 5.411387 2.276950 0.000000 21 O 4.645265 4.929691 5.612469 1.399277 1.399328 22 O 4.617199 4.643475 5.441135 1.201446 3.414437 23 O 5.320213 5.664392 6.309026 3.414407 1.201444 21 22 23 21 O 0.000000 22 O 2.277039 0.000000 23 O 2.277073 4.486179 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2076734 0.8306775 0.6384165 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 808.5789298777 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.21D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000143 0.000000 -0.000030 Rot= 1.000000 0.000000 0.000023 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274794831. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.688059877 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.02D-01 1.41D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.86D-02 3.86D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.41D-04 2.14D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.00D-07 1.54D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.06D-09 4.25D-06. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.04D-12 1.70D-07. 8 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.04D-15 4.14D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 396 with 72 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 0.000151984 0.000835196 -0.000098124 2 6 -0.006443846 0.001971990 0.004960316 3 6 -0.006433841 -0.001967332 0.004957761 4 6 0.000152937 -0.000840187 -0.000098532 5 1 0.000244235 0.000004347 -0.000160789 6 1 0.000244307 -0.000005088 -0.000161243 7 6 0.006184745 -0.000644985 -0.006019809 8 1 0.000102109 -0.000015716 0.000020661 9 6 0.006180060 0.000642100 -0.006018993 10 1 0.000102868 0.000015790 0.000019070 11 1 -0.000615633 -0.000180500 0.000440397 12 1 -0.000615924 0.000180801 0.000440593 13 6 -0.001029113 -0.000083595 0.000634698 14 1 0.000278189 0.000011750 0.000106075 15 1 -0.000212371 0.000035834 -0.000416605 16 6 -0.001029276 0.000086539 0.000638433 17 1 0.000278671 -0.000010762 0.000107175 18 1 -0.000212002 -0.000037172 -0.000416730 19 6 0.001533241 -0.000239103 -0.000702381 20 6 0.001531558 0.000238890 -0.000697797 21 8 0.000449251 -0.000000048 0.000922638 22 8 -0.000421578 0.000090738 0.000767682 23 8 -0.000420573 -0.000089490 0.000775506 ------------------------------------------------------------------- Cartesian Forces: Max 0.006443846 RMS 0.002100522 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001608 at pt 33 Maximum DWI gradient std dev = 0.008741624 at pt 25 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 = 0.27511 NET REACTION COORDINATE UP TO THIS POINT = 1.37552 # 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 -1.014753 0.718620 1.443676 2 6 0 -1.481937 1.394787 0.357077 3 6 0 -1.480902 -1.394166 0.360133 4 6 0 -1.014042 -0.715309 1.445174 5 1 0 -0.454686 1.244024 2.212493 6 1 0 -0.453306 -1.238539 2.214986 7 6 0 0.387807 0.678571 -1.150829 8 1 0 -0.089013 1.358515 -1.841437 9 6 0 0.387534 -0.678783 -1.150673 10 1 0 -0.089787 -1.358673 -1.840990 11 1 0 -1.318234 -2.466718 0.282212 12 1 0 -1.320276 2.467340 0.277056 13 6 0 -2.487459 -0.781056 -0.585456 14 1 0 -2.361371 -1.177878 -1.599014 15 1 0 -3.474666 -1.137615 -0.260559 16 6 0 -2.487496 0.778869 -0.587757 17 1 0 -2.360358 1.172755 -1.602343 18 1 0 -3.475070 1.136337 -0.264999 19 6 0 1.445478 1.137695 -0.226804 20 6 0 1.445182 -1.138145 -0.226814 21 8 0 1.992798 -0.000270 0.375737 22 8 0 1.852327 2.243052 0.009440 23 8 0 1.851955 -2.243567 0.009249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362410 0.000000 3 C 2.419757 2.788955 0.000000 4 C 1.433930 2.419791 1.362395 0.000000 5 H 1.086648 2.126156 3.382957 2.177301 0.000000 6 H 2.177295 3.382944 2.126182 1.086648 2.482565 7 C 2.949616 2.506530 3.173534 3.263022 3.513042 8 H 3.472524 2.602886 3.789660 3.994776 4.071998 9 C 3.263402 3.173000 2.507062 2.950284 3.964519 10 H 3.994964 3.788288 2.604113 3.473765 4.830932 11 H 3.404038 3.865699 1.087612 2.124252 4.270984 12 H 2.124234 1.087616 3.865739 3.404047 2.447788 13 C 2.921518 2.575604 1.511027 2.509729 4.007696 14 H 3.829889 3.349374 2.158765 3.361004 4.901902 15 H 3.521534 3.281083 2.103847 3.023663 4.572578 16 C 2.509845 1.511031 2.575619 2.921719 3.491430 17 H 3.360822 2.158761 3.348708 3.829454 4.264931 18 H 3.024437 2.103890 3.281911 3.522775 3.907976 19 C 3.003142 2.996127 3.913887 3.504051 3.093881 20 C 3.505623 3.914678 2.995333 3.003684 3.903133 21 O 3.271492 3.744372 3.742964 3.270484 3.303350 22 O 3.549799 3.457994 4.945983 4.362259 3.342725 23 O 4.364647 4.947064 3.457243 3.551252 4.726327 6 7 8 9 10 6 H 0.000000 7 C 3.963772 0.000000 8 H 4.830317 1.080102 0.000000 9 C 3.513972 1.357354 2.203369 0.000000 10 H 4.074005 2.203357 2.717189 1.080103 0.000000 11 H 2.447884 3.854481 4.544588 2.856487 2.691623 12 H 4.270919 2.855889 2.689519 3.853975 4.542973 13 C 3.491352 3.273731 3.450768 2.931811 2.767461 14 H 4.265089 3.347425 3.414041 2.829591 2.291579 15 H 3.907317 4.360024 4.493605 3.989914 3.742196 16 C 4.007896 2.931634 2.767747 3.272220 3.447998 17 H 4.901345 2.828515 2.291437 3.344116 3.408896 18 H 4.573993 3.989494 3.741644 4.358760 4.490986 19 C 3.900539 1.477595 2.238407 2.296165 3.345817 20 C 3.094628 2.296149 3.345755 1.477549 2.238376 21 O 3.301450 2.316727 3.331080 2.316718 3.331111 22 O 4.722483 2.436933 2.824349 3.468228 4.490915 23 O 3.345083 3.468198 4.490811 2.436903 2.824320 11 12 13 14 15 11 H 0.000000 12 H 4.934061 0.000000 13 C 2.227418 3.557853 0.000000 14 H 2.507639 4.229791 1.095749 0.000000 15 H 2.590620 4.233926 1.098758 1.741409 0.000000 16 C 3.557788 2.227384 1.559927 2.206220 2.180476 17 H 4.228869 2.507960 2.206262 2.350636 2.894801 18 H 4.234782 2.590083 2.180472 2.894047 2.273956 19 C 4.570448 3.109860 4.390699 4.662289 5.420885 20 C 3.108164 4.571780 3.965073 4.046525 4.919964 21 O 4.129776 4.132227 4.648250 4.923941 5.620640 22 O 5.684082 3.191760 5.322863 5.660842 6.314955 23 O 3.189734 5.685720 4.617697 4.634039 5.446908 16 17 18 19 20 16 C 0.000000 17 H 1.095762 0.000000 18 H 1.098753 1.741378 0.000000 19 C 3.965770 4.046941 4.920697 0.000000 20 C 4.389895 4.659880 5.420665 2.275840 0.000000 21 O 4.648485 4.923287 5.621387 1.399134 1.399182 22 O 4.618932 4.635741 5.448054 1.201312 3.413807 23 O 5.321876 5.657920 6.314756 3.413777 1.201310 21 22 23 21 O 0.000000 22 O 2.277366 0.000000 23 O 2.277396 4.486619 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2041555 0.8267982 0.6365218 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 807.4766179413 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.25D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000162 0.000000 -0.000027 Rot= 1.000000 0.000000 0.000030 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274794831. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.689516236 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.02D-01 1.38D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.95D-02 3.66D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.37D-04 2.16D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.76D-07 1.51D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.01D-09 4.11D-06. 57 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.04D-12 1.63D-07. 8 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.11D-15 3.88D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 395 with 72 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 0.000150973 0.000766158 -0.000073245 2 6 -0.006577020 0.001899501 0.004989109 3 6 -0.006566471 -0.001894799 0.004986487 4 6 0.000152795 -0.000770350 -0.000074130 5 1 0.000215173 0.000011233 -0.000139170 6 1 0.000215363 -0.000011862 -0.000139635 7 6 0.006381741 -0.000557520 -0.006155169 8 1 0.000164023 -0.000008257 -0.000057519 9 6 0.006378047 0.000555308 -0.006155261 10 1 0.000164753 0.000008396 -0.000059007 11 1 -0.000685503 -0.000183554 0.000482599 12 1 -0.000686054 0.000183922 0.000482799 13 6 -0.001235074 -0.000074020 0.000735766 14 1 0.000283287 0.000018835 0.000121120 15 1 -0.000225288 0.000028666 -0.000429044 16 6 -0.001235273 0.000076060 0.000739157 17 1 0.000283871 -0.000017986 0.000122265 18 1 -0.000224886 -0.000030149 -0.000429319 19 6 0.001688343 -0.000221461 -0.000813811 20 6 0.001686668 0.000221212 -0.000809850 21 8 0.000489992 -0.000000203 0.000878606 22 8 -0.000409663 0.000109673 0.000894794 23 8 -0.000409797 -0.000108805 0.000902458 ------------------------------------------------------------------- Cartesian Forces: Max 0.006577020 RMS 0.002149973 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 = 0.000001224 at pt 67 Maximum DWI gradient std dev = 0.006860838 at pt 25 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 = 0.27511 NET REACTION COORDINATE UP TO THIS POINT = 1.65063 # 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 -1.014467 0.720374 1.443474 2 6 0 -1.496784 1.398924 0.368361 3 6 0 -1.495724 -1.398292 0.371411 4 6 0 -1.013751 -0.717071 1.444970 5 1 0 -0.449106 1.244511 2.209260 6 1 0 -0.447719 -1.239041 2.211740 7 6 0 0.402381 0.676955 -1.164670 8 1 0 -0.084865 1.359771 -1.844933 9 6 0 0.402100 -0.677173 -1.164517 10 1 0 -0.085614 -1.359917 -1.844518 11 1 0 -1.337131 -2.471669 0.295415 12 1 0 -1.339189 2.472302 0.290263 13 6 0 -2.490363 -0.781132 -0.583728 14 1 0 -2.353874 -1.177425 -1.596303 15 1 0 -3.481872 -1.137413 -0.271537 16 6 0 -2.490400 0.778949 -0.586021 17 1 0 -2.352844 1.172322 -1.599605 18 1 0 -3.482269 1.136096 -0.275988 19 6 0 1.449377 1.137195 -0.228743 20 6 0 1.449077 -1.137646 -0.228745 21 8 0 1.993667 -0.000270 0.377163 22 8 0 1.851688 2.243294 0.011061 23 8 0 1.851315 -2.243808 0.010883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359753 0.000000 3 C 2.422741 2.797219 0.000000 4 C 1.437446 2.422776 1.359738 0.000000 5 H 1.086637 2.123765 3.384894 2.179626 0.000000 6 H 2.179620 3.384885 2.123790 1.086638 2.483554 7 C 2.968461 2.545241 3.204528 3.280086 3.525699 8 H 3.476580 2.625590 3.809150 3.999946 4.072154 9 C 3.280459 3.204006 2.545746 2.969116 3.974895 10 H 4.000158 3.807813 2.626828 3.477847 4.832006 11 H 3.407534 3.874572 1.087688 2.122420 4.273335 12 H 2.122403 1.087692 3.874608 3.407544 2.445867 13 C 2.922728 2.578046 1.510789 2.510000 4.008833 14 H 3.825689 3.351431 2.158033 3.355175 4.896553 15 H 3.532807 3.283756 2.103860 3.035573 4.585366 16 C 2.510112 1.510790 2.578068 2.922926 3.492452 17 H 3.354973 2.158027 3.350764 3.825234 4.258742 18 H 3.036350 2.103904 3.284602 3.534049 3.922790 19 C 3.006755 3.017433 3.932239 3.508079 3.091862 20 C 3.509644 3.933043 3.016617 3.007279 3.901492 21 O 3.271882 3.760461 3.759035 3.270868 3.297453 22 O 3.547666 3.471727 4.959453 4.362408 3.335161 23 O 4.364790 4.960550 3.470957 3.549103 4.721564 6 7 8 9 10 6 H 0.000000 7 C 3.974149 0.000000 8 H 4.831365 1.080001 0.000000 9 C 3.526613 1.354128 2.202099 0.000000 10 H 4.074182 2.202085 2.719688 1.080003 0.000000 11 H 2.445962 3.882214 4.563901 2.894225 2.716910 12 H 4.273273 2.893643 2.714796 3.881709 4.562306 13 C 3.492380 3.291121 3.458400 2.952027 2.776220 14 H 4.258922 3.349921 3.412856 2.834093 2.289086 15 H 3.922127 4.379160 4.500129 4.011792 3.749446 16 C 4.009027 2.951850 2.776475 3.289605 3.455655 17 H 4.895971 2.832988 2.288898 3.346588 3.407719 18 H 4.586781 4.011367 3.748863 4.377870 4.497513 19 C 3.898901 1.477830 2.239533 2.294427 3.347013 20 C 3.092585 2.294408 3.346959 1.477791 2.239510 21 O 3.295541 2.316911 3.332824 2.316907 3.332854 22 O 4.717724 2.436443 2.824104 3.465893 4.492153 23 O 3.337496 3.465861 4.492062 2.436418 2.824088 11 12 13 14 15 11 H 0.000000 12 H 4.943974 0.000000 13 C 2.227274 3.560041 0.000000 14 H 2.507475 4.231929 1.095896 0.000000 15 H 2.588743 4.235180 1.098858 1.740399 0.000000 16 C 3.559983 2.227241 1.560083 2.206062 2.180450 17 H 4.231010 2.507797 2.206106 2.349750 2.893674 18 H 4.236046 2.588218 2.180446 2.892903 2.273513 19 C 4.589474 3.134961 4.396310 4.657511 5.430736 20 C 3.133260 4.590809 3.971436 4.041564 4.931135 21 O 4.148338 4.150794 4.651836 4.917456 5.629870 22 O 5.699149 3.211245 5.324879 5.654351 6.321069 23 O 3.209215 5.700795 4.619864 4.626428 5.454059 16 17 18 19 20 16 C 0.000000 17 H 1.095909 0.000000 18 H 1.098853 1.740366 0.000000 19 C 3.972131 4.041953 4.931872 0.000000 20 C 4.395505 4.655085 5.430498 2.274841 0.000000 21 O 4.652070 4.916782 5.630613 1.399000 1.399045 22 O 4.621097 4.628101 5.455216 1.201172 3.413262 23 O 5.323893 5.651422 6.320851 3.413232 1.201170 21 22 23 21 O 0.000000 22 O 2.277668 0.000000 23 O 2.277693 4.487102 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2006298 0.8227752 0.6345572 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 806.3409737327 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.30D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000178 0.000000 -0.000025 Rot= 1.000000 0.000000 0.000036 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274794831. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.690989498 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.03D-01 1.34D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.04D-02 3.46D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.33D-04 2.18D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.49D-07 1.46D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.00D-09 3.94D-06. 57 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.09D-12 1.54D-07. 8 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.18D-15 3.96D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 395 with 72 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 0.000125314 0.000679587 -0.000051622 2 6 -0.006509843 0.001755235 0.004870905 3 6 -0.006499319 -0.001750690 0.004868146 4 6 0.000127890 -0.000682949 -0.000053009 5 1 0.000179342 0.000016344 -0.000115169 6 1 0.000179645 -0.000016858 -0.000115648 7 6 0.006401236 -0.000463953 -0.006108916 8 1 0.000222815 -0.000003962 -0.000130317 9 6 0.006398653 0.000462380 -0.006109804 10 1 0.000223501 0.000004135 -0.000131668 11 1 -0.000730831 -0.000176570 0.000508094 12 1 -0.000731604 0.000176979 0.000508315 13 6 -0.001412042 -0.000061901 0.000819007 14 1 0.000277503 0.000025308 0.000133684 15 1 -0.000229760 0.000020832 -0.000425146 16 6 -0.001412167 0.000063107 0.000821992 17 1 0.000278188 -0.000024618 0.000134841 18 1 -0.000229319 -0.000022384 -0.000425544 19 6 0.001791807 -0.000194419 -0.000898315 20 6 0.001790210 0.000194162 -0.000895001 21 8 0.000518717 -0.000000298 0.000793367 22 8 -0.000379376 0.000121624 0.000997197 23 8 -0.000380560 -0.000121091 0.001004611 ------------------------------------------------------------------- Cartesian Forces: Max 0.006509843 RMS 0.002137813 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= -0.0002706881 Current lowest Hessian eigenvalue = 0.0000088503 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000913 at pt 67 Maximum DWI gradient std dev = 0.005753373 at pt 71 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 = 0.27512 NET REACTION COORDINATE UP TO THIS POINT = 1.92575 # 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 -1.014247 0.721921 1.443345 2 6 0 -1.511510 1.402737 0.379373 3 6 0 -1.510426 -1.402095 0.382416 4 6 0 -1.013525 -0.718626 1.444837 5 1 0 -0.444529 1.245083 2.206552 6 1 0 -0.443131 -1.239625 2.209019 7 6 0 0.417015 0.675611 -1.178466 8 1 0 -0.078909 1.360750 -1.849987 9 6 0 0.416729 -0.675832 -1.178316 10 1 0 -0.079636 -1.360885 -1.849602 11 1 0 -1.357200 -2.476527 0.309285 12 1 0 -1.359282 2.477171 0.304139 13 6 0 -2.493672 -0.781178 -0.581795 14 1 0 -2.346534 -1.176838 -1.593289 15 1 0 -3.489241 -1.137417 -0.282411 16 6 0 -2.493709 0.778997 -0.584082 17 1 0 -2.345484 1.171751 -1.596564 18 1 0 -3.489629 1.136061 -0.286877 19 6 0 1.453517 1.136754 -0.230866 20 6 0 1.453214 -1.137206 -0.230860 21 8 0 1.994590 -0.000271 0.378439 22 8 0 1.851102 2.243552 0.012856 23 8 0 1.850726 -2.244065 0.012690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357504 0.000000 3 C 2.425532 2.804834 0.000000 4 C 1.440548 2.425569 1.357489 0.000000 5 H 1.086629 2.121766 3.386910 2.181770 0.000000 6 H 2.181764 3.386904 2.121790 1.086629 2.484709 7 C 2.987398 2.583560 3.235466 3.297280 3.539054 8 H 3.482670 2.650312 3.829644 4.006641 4.074625 9 C 3.297652 3.234957 2.584041 2.988041 3.986102 10 H 4.006879 3.828342 2.651559 3.483959 4.834936 11 H 3.410833 3.882965 1.087765 2.120804 4.275859 12 H 2.120787 1.087769 3.882998 3.410844 2.444175 13 C 2.923901 2.580305 1.510634 2.510376 4.009938 14 H 3.821180 3.353038 2.157135 3.349191 4.891024 15 H 3.544146 3.286604 2.104224 3.047613 4.597990 16 C 2.510482 1.510633 2.580334 2.924095 3.493424 17 H 3.348967 2.157126 3.352368 3.820702 4.252376 18 H 3.048392 2.104272 3.287466 3.545389 3.937221 19 C 3.010801 3.038836 3.950548 3.512365 3.091168 20 C 3.513926 3.951365 3.037998 3.011307 3.900988 21 O 3.272413 3.776396 3.774952 3.271390 3.292750 22 O 3.545685 3.485464 4.972644 4.362471 3.328538 23 O 4.364850 4.973756 3.484674 3.547103 4.717560 6 7 8 9 10 6 H 0.000000 7 C 3.985353 0.000000 8 H 4.834267 1.079952 0.000000 9 C 3.539952 1.351442 2.201014 0.000000 10 H 4.076671 2.201000 2.721635 1.079954 0.000000 11 H 2.444267 3.911166 4.584886 2.932965 2.745473 12 H 4.275801 2.932400 2.743357 3.910666 4.583314 13 C 3.493356 3.309132 3.468033 2.972771 2.787645 14 H 4.252580 3.352737 3.412824 2.838808 2.288754 15 H 3.936554 4.398729 4.508714 4.033895 3.759180 16 C 4.010127 2.972590 2.787868 3.307610 3.465311 17 H 4.890414 2.837668 2.288516 3.349375 3.407688 18 H 4.599405 4.033461 3.758565 4.397414 4.506096 19 C 3.898396 1.478153 2.240548 2.293046 3.347995 20 C 3.091864 2.293026 3.347948 1.478121 2.240533 21 O 3.290822 2.317221 3.334315 2.317222 3.334345 22 O 4.713721 2.436041 2.823909 3.463974 4.493158 23 O 3.330847 3.463941 4.493078 2.436021 2.823905 11 12 13 14 15 11 H 0.000000 12 H 4.953702 0.000000 13 C 2.227061 3.562101 0.000000 14 H 2.507541 4.233991 1.096046 0.000000 15 H 2.586294 4.236274 1.098951 1.739464 0.000000 16 C 3.562049 2.227029 1.560177 2.205776 2.180535 17 H 4.233073 2.507865 2.205822 2.348592 2.892653 18 H 4.237152 2.585779 2.180530 2.891864 2.273482 19 C 4.609523 3.161453 4.402490 4.652880 5.441082 20 C 3.159742 4.610865 3.978420 4.036814 4.942724 21 O 4.167869 4.170335 4.655789 4.910945 5.639347 22 O 5.714913 3.232025 5.327257 5.647912 6.327511 23 O 3.229984 5.716569 4.622472 4.618997 5.461410 16 17 18 19 20 16 C 0.000000 17 H 1.096060 0.000000 18 H 1.098946 1.739432 0.000000 19 C 3.979113 4.037173 4.943463 0.000000 20 C 4.401681 4.650434 5.440825 2.273960 0.000000 21 O 4.656021 4.910246 5.640084 1.398870 1.398912 22 O 4.623703 4.620641 5.462580 1.201031 3.412805 23 O 5.326270 5.644969 6.327272 3.412775 1.201029 21 22 23 21 O 0.000000 22 O 2.277934 0.000000 23 O 2.277956 4.487618 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1971251 0.8186184 0.6325272 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 805.1792407551 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.37D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000192 0.000000 -0.000022 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274794831. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.692444074 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.03D-01 1.31D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.15D-02 3.28D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.30D-04 2.17D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.32D-07 1.41D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.02D-09 4.00D-06. 57 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.13D-12 1.43D-07. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.24D-15 3.90D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 394 with 72 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 0.000077524 0.000589414 -0.000033967 2 6 -0.006300446 0.001569778 0.004653995 3 6 -0.006290316 -0.001565524 0.004651128 4 6 0.000080683 -0.000592017 -0.000035844 5 1 0.000142272 0.000019528 -0.000091814 6 1 0.000142675 -0.000019934 -0.000092315 7 6 0.006294385 -0.000376939 -0.005934163 8 1 0.000273828 -0.000001785 -0.000192777 9 6 0.006292856 0.000375947 -0.005935679 10 1 0.000274470 0.000001970 -0.000193980 11 1 -0.000752233 -0.000162045 0.000517771 12 1 -0.000753173 0.000162463 0.000518026 13 6 -0.001556954 -0.000050179 0.000884337 14 1 0.000262927 0.000030581 0.000143462 15 1 -0.000227952 0.000013192 -0.000408288 16 6 -0.001556890 0.000050669 0.000886882 17 1 0.000263706 -0.000030055 0.000144603 18 1 -0.000227470 -0.000014743 -0.000408788 19 6 0.001848595 -0.000163236 -0.000954208 20 6 0.001847111 0.000163006 -0.000951500 21 8 0.000539963 -0.000000347 0.000682268 22 8 -0.000336706 0.000125720 0.001071882 23 8 -0.000338856 -0.000125464 0.001078967 ------------------------------------------------------------------- Cartesian Forces: Max 0.006300446 RMS 0.002082393 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 = 0.000000673 at pt 45 Maximum DWI gradient std dev = 0.005036525 at pt 71 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 = 0.27512 NET REACTION COORDINATE UP TO THIS POINT = 2.20087 # 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 -1.014142 0.723285 1.443274 2 6 0 -1.526090 1.406208 0.390110 3 6 0 -1.524983 -1.405555 0.393147 4 6 0 -1.013412 -0.719995 1.444761 5 1 0 -0.440885 1.245711 2.204323 6 1 0 -0.439474 -1.240264 2.206775 7 6 0 0.431726 0.674489 -1.192198 8 1 0 -0.071260 1.361489 -1.856517 9 6 0 0.431437 -0.674712 -1.192052 10 1 0 -0.071967 -1.361614 -1.856161 11 1 0 -1.378202 -2.481205 0.323673 12 1 0 -1.380312 2.481860 0.318534 13 6 0 -2.497390 -0.781198 -0.579656 14 1 0 -2.339449 -1.176131 -1.589971 15 1 0 -3.496739 -1.137619 -0.293051 16 6 0 -2.497426 0.779017 -0.581937 17 1 0 -2.338377 1.171057 -1.593219 18 1 0 -3.497117 1.136222 -0.297535 19 6 0 1.457879 1.136371 -0.233151 20 6 0 1.457572 -1.136823 -0.233139 21 8 0 1.995578 -0.000271 0.379548 22 8 0 1.850578 2.243819 0.014814 23 8 0 1.850197 -2.244332 0.014661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355591 0.000000 3 C 2.428103 2.811765 0.000000 4 C 1.443281 2.428140 1.355577 0.000000 5 H 1.086623 2.120094 3.388929 2.183740 0.000000 6 H 2.183735 3.388926 2.120117 1.086623 2.485976 7 C 3.006431 2.621480 3.266284 3.314598 3.553041 8 H 3.490695 2.676913 3.851082 4.014805 4.079270 9 C 3.314972 3.265789 2.621940 3.007062 3.998041 10 H 4.015067 3.849812 2.678166 3.492002 4.839605 11 H 3.413912 3.890792 1.087839 2.119379 4.278470 12 H 2.119365 1.087843 3.890822 3.413924 2.442701 13 C 2.925020 2.582367 1.510545 2.510817 4.011000 14 H 3.816384 3.354213 2.156096 3.343057 4.885338 15 H 3.555429 3.289562 2.104871 3.059626 4.610356 16 C 2.510919 1.510542 2.582400 2.925207 3.494340 17 H 3.342811 2.156084 3.353534 3.815879 4.245865 18 H 3.060408 2.104922 3.290439 3.556674 3.951182 19 C 3.015282 3.060284 3.968766 3.516925 3.091688 20 C 3.518484 3.969596 3.059426 3.015768 3.901516 21 O 3.273142 3.792155 3.790693 3.272110 3.289168 22 O 3.543888 3.499189 4.985527 4.362497 3.322795 23 O 4.364873 4.986654 3.498376 3.545285 4.714241 6 7 8 9 10 6 H 0.000000 7 C 3.997285 0.000000 8 H 4.838909 1.079947 0.000000 9 C 3.553923 1.349201 2.200075 0.000000 10 H 4.081328 2.200061 2.723103 1.079949 0.000000 11 H 2.442789 3.941080 4.607344 2.972480 2.776943 12 H 4.278415 2.971932 2.774832 3.940590 4.605796 13 C 3.494276 3.327755 3.479596 2.994060 2.801611 14 H 4.246093 3.355954 3.413977 2.843865 2.290576 15 H 3.950511 4.418715 4.519278 4.056236 3.771280 16 C 4.011181 2.993873 2.801804 3.326230 3.476895 17 H 4.884696 2.842687 2.290286 3.352561 3.408838 18 H 4.611771 4.055790 3.770632 4.417373 4.516653 19 C 3.898920 1.478545 2.241487 2.291964 3.348808 20 C 3.092356 2.291943 3.348768 1.478518 2.241478 21 O 3.287221 2.317610 3.335595 2.317614 3.335624 22 O 4.710399 2.435737 2.823800 3.462414 4.493982 23 O 3.325073 3.462381 4.493912 2.435722 2.823806 11 12 13 14 15 11 H 0.000000 12 H 4.963068 0.000000 13 C 2.226793 3.564009 0.000000 14 H 2.507837 4.235945 1.096199 0.000000 15 H 2.583364 4.237208 1.099034 1.738621 0.000000 16 C 3.563964 2.226762 1.560217 2.205377 2.180728 17 H 4.235024 2.508165 2.205424 2.347190 2.891751 18 H 4.238098 2.582857 2.180722 2.890945 2.273845 19 C 4.630363 3.189047 4.409228 4.648476 5.451867 20 C 3.187322 4.631716 3.986010 4.032358 4.954674 21 O 4.188144 4.190624 4.660116 4.904499 5.649026 22 O 5.731166 3.253852 5.330005 5.641606 6.334248 23 O 3.251793 5.732836 4.625526 4.611836 5.468933 16 17 18 19 20 16 C 0.000000 17 H 1.096213 0.000000 18 H 1.099029 1.738589 0.000000 19 C 3.986701 4.032685 4.955414 0.000000 20 C 4.408414 4.646004 5.451590 2.273194 0.000000 21 O 4.660346 4.903772 5.649757 1.398740 1.398780 22 O 4.626758 4.613451 5.470116 1.200892 3.412429 23 O 5.329014 5.638644 6.333986 3.412400 1.200889 21 22 23 21 O 0.000000 22 O 2.278156 0.000000 23 O 2.278176 4.488151 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1936659 0.8143359 0.6304351 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 803.9975346795 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.43D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000204 0.000000 -0.000020 Rot= 1.000000 0.000000 0.000046 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274794831. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.693854690 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.03D-01 1.28D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.25D-02 3.28D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.29D-04 2.16D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.34D-07 1.36D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.04D-09 4.05D-06. 57 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.16D-12 1.34D-07. 9 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.28D-15 3.78D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 396 with 72 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 0.000012199 0.000503189 -0.000019865 2 6 -0.005995043 0.001366249 0.004374119 3 6 -0.005985571 -0.001362373 0.004371312 4 6 0.000015765 -0.000505145 -0.000022141 5 1 0.000107336 0.000020891 -0.000070889 6 1 0.000107822 -0.000021202 -0.000071414 7 6 0.006100197 -0.000300533 -0.005672386 8 1 0.000314727 -0.000000892 -0.000242377 9 6 0.006099558 0.000300037 -0.005674349 10 1 0.000315323 0.000001077 -0.000243437 11 1 -0.000751925 -0.000142556 0.000513315 12 1 -0.000752969 0.000142955 0.000513603 13 6 -0.001669186 -0.000040524 0.000932831 14 1 0.000241296 0.000034275 0.000150340 15 1 -0.000221791 0.000006382 -0.000381558 16 6 -0.001668827 0.000040429 0.000934888 17 1 0.000242156 -0.000033908 0.000151438 18 1 -0.000221268 -0.000007873 -0.000382147 19 6 0.001865448 -0.000131749 -0.000982440 20 6 0.001864080 0.000131580 -0.000980265 21 8 0.000557393 -0.000000360 0.000558863 22 8 -0.000286847 0.000122275 0.001117936 23 8 -0.000289875 -0.000122224 0.001124622 ------------------------------------------------------------------- Cartesian Forces: Max 0.006100197 RMS 0.001997775 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 = 0.000000482 at pt 45 Maximum DWI gradient std dev = 0.004587681 at pt 71 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 = 0.27512 NET REACTION COORDINATE UP TO THIS POINT = 2.47599 # 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 -1.014199 0.724485 1.443252 2 6 0 -1.540507 1.409330 0.400573 3 6 0 -1.539377 -1.408668 0.403603 4 6 0 -1.013460 -0.721200 1.444733 5 1 0 -0.438093 1.246370 2.202513 6 1 0 -0.436667 -1.240931 2.204950 7 6 0 0.446534 0.673551 -1.205854 8 1 0 -0.062047 1.362026 -1.864409 9 6 0 0.446244 -0.673775 -1.205715 10 1 0 -0.062734 -1.362142 -1.864081 11 1 0 -1.399886 -2.485626 0.338418 12 1 0 -1.402026 2.486293 0.333286 13 6 0 -2.501520 -0.781197 -0.577310 14 1 0 -2.332733 -1.175326 -1.586352 15 1 0 -3.504346 -1.137998 -0.303328 16 6 0 -2.501553 0.779014 -0.579586 17 1 0 -2.331634 1.170260 -1.589574 18 1 0 -3.504713 1.136561 -0.307832 19 6 0 1.462444 1.136042 -0.235577 20 6 0 1.462135 -1.136494 -0.235560 21 8 0 1.996642 -0.000272 0.380477 22 8 0 1.850124 2.244086 0.016922 23 8 0 1.849737 -2.244599 0.016781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353954 0.000000 3 C 2.430436 2.817999 0.000000 4 C 1.445686 2.430474 1.353940 0.000000 5 H 1.086619 2.118694 3.390889 2.185545 0.000000 6 H 2.185540 3.390888 2.118716 1.086619 2.487302 7 C 3.025574 2.659005 3.296942 3.332045 3.567584 8 H 3.500525 2.705222 3.873387 4.024356 4.085908 9 C 3.332423 3.296462 2.659447 3.026195 4.010614 10 H 4.024642 3.872147 2.706479 3.501847 4.845866 11 H 3.416756 3.897989 1.087909 2.118126 4.281085 12 H 2.118113 1.087913 3.898016 3.416769 2.441431 13 C 2.926067 2.584223 1.510506 2.511290 4.012004 14 H 3.811340 3.354986 2.154944 3.336793 4.879526 15 H 3.566541 3.292570 2.105735 3.071474 4.622376 16 C 2.511388 1.510503 2.584260 2.926249 3.495192 17 H 3.336522 2.154929 3.354295 3.810803 4.239247 18 H 3.072257 2.105789 3.293460 3.567787 3.964600 19 C 3.020200 3.081735 3.986857 3.521774 3.093299 20 C 3.523334 3.987698 3.080857 3.020666 3.902961 21 O 3.274130 3.807730 3.806251 3.273086 3.286620 22 O 3.542309 3.512888 4.998084 4.362531 3.317858 23 O 4.364906 4.999224 3.512051 3.543683 4.711524 6 7 8 9 10 6 H 0.000000 7 C 4.009847 0.000000 8 H 4.845143 1.079976 0.000000 9 C 3.568450 1.347325 2.199255 0.000000 10 H 4.087974 2.199241 2.724167 1.079978 0.000000 11 H 2.441516 3.971705 4.631057 3.012531 2.810906 12 H 4.281033 3.012003 2.808805 3.971228 4.629533 13 C 3.495132 3.346995 3.493001 3.015914 2.817969 14 H 4.239498 3.359680 3.416355 2.849412 2.294544 15 H 3.963927 4.439112 4.531723 4.078843 3.785615 16 C 4.012179 3.015717 2.818131 3.345465 3.490317 17 H 4.878848 2.848189 2.294196 3.356251 3.411205 18 H 4.623792 4.078379 3.784933 4.437744 4.529089 19 C 3.900358 1.478989 2.242373 2.291128 3.349494 20 C 3.093937 2.291108 3.349459 1.478967 2.242369 21 O 3.284651 2.318042 3.336701 2.318048 3.336729 22 O 4.707677 2.435534 2.823798 3.461161 4.494672 23 O 3.320102 3.461128 4.494612 2.435524 2.823812 11 12 13 14 15 11 H 0.000000 12 H 4.971922 0.000000 13 C 2.226484 3.565749 0.000000 14 H 2.508352 4.237768 1.096354 0.000000 15 H 2.580057 4.237984 1.099106 1.737878 0.000000 16 C 3.565709 2.226454 1.560213 2.204886 2.181020 17 H 4.236840 2.508686 2.204932 2.345588 2.890975 18 H 4.238889 2.579554 2.181012 2.890151 2.274564 19 C 4.651761 3.217449 4.416514 4.644393 5.463044 20 C 3.215707 4.653127 3.994194 4.028296 4.966944 21 O 4.208938 4.211435 4.664832 4.898230 5.658876 22 O 5.747704 3.276466 5.333128 5.635526 6.341246 23 O 3.274384 5.749389 4.629030 4.605045 5.476608 16 17 18 19 20 16 C 0.000000 17 H 1.096367 0.000000 18 H 1.099100 1.737847 0.000000 19 C 3.994883 4.028587 4.967683 0.000000 20 C 4.415693 4.641891 5.462745 2.272535 0.000000 21 O 4.665058 4.897471 5.659600 1.398606 1.398642 22 O 4.630265 4.606629 5.477806 1.200756 3.412126 23 O 5.332130 5.632540 6.340958 3.412097 1.200753 21 22 23 21 O 0.000000 22 O 2.278329 0.000000 23 O 2.278346 4.488685 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1902723 0.8099348 0.6282825 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 802.8008927688 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.50D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000213 0.000000 -0.000017 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274794831. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.695204148 A.U. after 12 cycles NFock= 12 Conv=0.94D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.03D-01 1.26D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.37D-02 3.34D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.33D-04 2.14D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.34D-07 1.32D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.06D-09 4.06D-06. 57 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.17D-12 1.26D-07. 8 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.32D-15 3.56D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 395 with 72 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 -0.000064987 0.000424404 -0.000008799 2 6 -0.005631211 0.001161844 0.004058831 3 6 -0.005622560 -0.001158389 0.004056271 4 6 -0.000061195 -0.000425816 -0.000011281 5 1 0.000076347 0.000020723 -0.000053298 6 1 0.000076898 -0.000020950 -0.000053836 7 6 0.005849116 -0.000235279 -0.005356239 8 1 0.000344874 -0.000000744 -0.000278437 9 6 0.005849155 0.000235176 -0.005358475 10 1 0.000345425 0.000000923 -0.000279369 11 1 -0.000733381 -0.000120453 0.000497126 12 1 -0.000734460 0.000120812 0.000497428 13 6 -0.001749855 -0.000033315 0.000966162 14 1 0.000214442 0.000036279 0.000154398 15 1 -0.000212941 0.000000854 -0.000347875 16 6 -0.001749114 0.000032750 0.000967646 17 1 0.000215364 -0.000036063 0.000155424 18 1 -0.000212379 -0.000002240 -0.000348544 19 6 0.001849985 -0.000102414 -0.000986152 20 6 0.001848719 0.000102325 -0.000984430 21 8 0.000573364 -0.000000349 0.000434487 22 8 -0.000233905 0.000112682 0.001136364 23 8 -0.000237702 -0.000112759 0.001142598 ------------------------------------------------------------------- Cartesian Forces: Max 0.005849155 RMS 0.001895023 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 = 0.000000324 at pt 33 Maximum DWI gradient std dev = 0.004339958 at pt 71 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 = 0.27513 NET REACTION COORDINATE UP TO THIS POINT = 2.75112 # 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 -1.014461 0.725540 1.443272 2 6 0 -1.554747 1.412106 0.410757 3 6 0 -1.553595 -1.411436 0.413782 4 6 0 -1.013712 -0.722258 1.444747 5 1 0 -0.436069 1.247033 2.201061 6 1 0 -0.434624 -1.241600 2.203482 7 6 0 0.461458 0.672764 -1.219427 8 1 0 -0.051404 1.362397 -1.873528 9 6 0 0.461169 -0.672989 -1.219293 10 1 0 -0.052072 -1.362505 -1.873225 11 1 0 -1.422002 -2.489730 0.353358 12 1 0 -1.424176 2.490410 0.348234 13 6 0 -2.506061 -0.781181 -0.574754 14 1 0 -2.326501 -1.174449 -1.582440 15 1 0 -3.512051 -1.138525 -0.313118 16 6 0 -2.506091 0.778995 -0.577026 17 1 0 -2.325372 1.169388 -1.585637 18 1 0 -3.512405 1.137051 -0.317646 19 6 0 1.467199 1.135761 -0.238121 20 6 0 1.466886 -1.136213 -0.238101 21 8 0 1.997798 -0.000272 0.381224 22 8 0 1.849747 2.244347 0.019160 23 8 0 1.849352 -2.244859 0.019031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352542 0.000000 3 C 2.432526 2.823543 0.000000 4 C 1.447800 2.432563 1.352527 0.000000 5 H 1.086616 2.117516 3.392741 2.187188 0.000000 6 H 2.187184 3.392741 2.117538 1.086617 2.488636 7 C 3.044846 2.696147 3.327416 3.349632 3.582607 8 H 3.512012 2.735045 3.896474 4.035192 4.094331 9 C 3.350018 3.326951 2.696574 3.045457 4.023723 10 H 4.035502 3.895263 2.736305 3.513346 4.853550 11 H 3.419352 3.904516 1.087974 2.117023 4.283629 12 H 2.117012 1.087979 3.904541 3.419365 2.440350 13 C 2.927030 2.585872 1.510501 2.511764 4.012937 14 H 3.806093 3.355399 2.153705 3.330428 4.873622 15 H 3.577374 3.295566 2.106754 3.083029 4.633967 16 C 2.511857 1.510497 2.585911 2.927204 3.495971 17 H 3.330132 2.153687 3.354693 3.805523 4.232561 18 H 3.083813 2.106811 3.296469 3.578622 3.977414 19 C 3.025558 3.103154 4.004795 3.526925 3.095871 20 C 3.528487 4.005648 3.102258 3.026004 3.905203 21 O 3.275432 3.823122 3.821628 3.274376 3.285010 22 O 3.540982 3.526550 5.010310 4.362618 3.313651 23 O 4.364993 5.011461 3.525688 3.542332 4.709323 6 7 8 9 10 6 H 0.000000 7 C 4.022941 0.000000 8 H 4.852800 1.080032 0.000000 9 C 3.583456 1.345753 2.198533 0.000000 10 H 4.096401 2.198519 2.724902 1.080034 0.000000 11 H 2.440430 4.002805 4.655797 3.052887 2.846931 12 H 4.283580 3.052378 2.844844 4.002344 4.654299 13 C 3.495916 3.366857 3.508145 3.038353 2.836552 14 H 4.232837 3.364029 3.419998 2.855598 2.300641 15 H 3.976739 4.459926 4.545940 4.101750 3.802046 16 C 4.013104 3.038143 2.836682 3.365322 3.505476 17 H 4.872906 2.854325 2.300232 3.360561 3.414832 18 H 4.635386 4.101264 3.801326 4.458532 4.543293 19 C 3.902589 1.479472 2.243228 2.290496 3.350086 20 C 3.096477 2.290477 3.350056 1.479454 2.243228 21 O 3.283017 2.318491 3.337664 2.318498 3.337691 22 O 4.705469 2.435429 2.823912 3.460168 4.495266 23 O 3.315856 3.460138 4.495214 2.435422 2.823932 11 12 13 14 15 11 H 0.000000 12 H 4.980143 0.000000 13 C 2.226144 3.567308 0.000000 14 H 2.509063 4.239443 1.096510 0.000000 15 H 2.576480 4.238606 1.099165 1.737238 0.000000 16 C 3.567272 2.226114 1.560178 2.204326 2.181396 17 H 4.238505 2.509404 2.204371 2.343839 2.890325 18 H 4.239526 2.575981 2.181387 2.889482 2.275581 19 C 4.673491 3.246372 4.424339 4.640735 5.474571 20 C 3.244612 4.674871 4.002960 4.024735 4.979502 21 O 4.230037 4.232552 4.669953 4.892262 5.668877 22 O 5.764332 3.299608 5.336629 5.629772 6.348473 23 O 3.297499 5.766033 4.632986 4.598721 5.484427 16 17 18 19 20 16 C 0.000000 17 H 1.096523 0.000000 18 H 1.099159 1.737209 0.000000 19 C 4.003644 4.024987 4.980239 0.000000 20 C 4.423510 4.638197 5.474249 2.271974 0.000000 21 O 4.670174 4.891467 5.669592 1.398462 1.398496 22 O 4.634223 4.600275 5.485638 1.200624 3.411884 23 O 5.335623 5.626755 6.348159 3.411856 1.200622 21 22 23 21 O 0.000000 22 O 2.278448 0.000000 23 O 2.278462 4.489206 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1869605 0.8054213 0.6260702 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 801.5934198476 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.58D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000220 0.000000 -0.000014 Rot= 1.000000 0.000000 0.000051 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274794831. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.696481705 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.04D-01 1.23D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.48D-02 3.38D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.41D-04 2.11D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.33D-07 1.29D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.07D-09 4.04D-06. 57 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.17D-12 1.21D-07. 8 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.36D-15 3.73D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 395 with 72 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 -0.000148150 0.000354708 0.000000494 2 6 -0.005237540 0.000969222 0.003728132 3 6 -0.005229694 -0.000966204 0.003725849 4 6 -0.000144308 -0.000355661 -0.000001965 5 1 0.000050064 0.000019403 -0.000039366 6 1 0.000050656 -0.000019558 -0.000039900 7 6 0.005563319 -0.000180701 -0.005010099 8 1 0.000364804 -0.000000976 -0.000301868 9 6 0.005563806 0.000180894 -0.005012453 10 1 0.000365306 0.000001149 -0.000302694 11 1 -0.000700710 -0.000097804 0.000472012 12 1 -0.000701763 0.000098108 0.000472305 13 6 -0.001801575 -0.000028143 0.000986164 14 1 0.000184443 0.000036764 0.000155832 15 1 -0.000202792 -0.000003216 -0.000310052 16 6 -0.001800411 0.000027202 0.000986980 17 1 0.000185426 -0.000036694 0.000156767 18 1 -0.000202193 0.000001969 -0.000310810 19 6 0.001810417 -0.000076564 -0.000969582 20 6 0.001809231 0.000076566 -0.000968243 21 8 0.000588436 -0.000000324 0.000317647 22 8 -0.000181170 0.000098768 0.001129552 23 8 -0.000185601 -0.000098911 0.001135299 ------------------------------------------------------------------- Cartesian Forces: Max 0.005563806 RMS 0.001782377 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 = 0.000000203 at pt 33 Maximum DWI gradient std dev = 0.004231907 at pt 71 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 = 0.27513 NET REACTION COORDINATE UP TO THIS POINT = 3.02625 # 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 -1.014965 0.726468 1.443332 2 6 0 -1.568803 1.414550 0.420663 3 6 0 -1.567631 -1.413872 0.423681 4 6 0 -1.014206 -0.723188 1.444800 5 1 0 -0.434728 1.247680 2.199901 6 1 0 -0.433263 -1.242251 2.202305 7 6 0 0.476517 0.672105 -1.232908 8 1 0 -0.039459 1.362635 -1.883731 9 6 0 0.476229 -0.672328 -1.232781 10 1 0 -0.040109 -1.362735 -1.883453 11 1 0 -1.444317 -2.493479 0.368340 12 1 0 -1.446526 2.494170 0.363222 13 6 0 -2.511012 -0.781154 -0.571985 14 1 0 -2.320859 -1.173525 -1.578246 15 1 0 -3.519852 -1.139170 -0.322312 16 6 0 -2.511039 0.778965 -0.574255 17 1 0 -2.319696 1.168464 -1.581421 18 1 0 -3.520193 1.137661 -0.326869 19 6 0 1.472129 1.135524 -0.240763 20 6 0 1.471813 -1.135975 -0.240739 21 8 0 1.999061 -0.000273 0.381790 22 8 0 1.849454 2.244594 0.021507 23 8 0 1.849049 -2.245107 0.021389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351313 0.000000 3 C 2.434376 2.828425 0.000000 4 C 1.449657 2.434412 1.351298 0.000000 5 H 1.086616 2.116521 3.394449 2.188674 0.000000 6 H 2.188669 3.394451 2.116541 1.086616 2.489933 7 C 3.064267 2.732921 3.357697 3.367375 3.598032 8 H 3.525006 2.766193 3.920262 4.047210 4.104327 9 C 3.367770 3.357246 2.733335 3.064869 4.037274 10 H 4.047544 3.919077 2.767454 3.526351 4.862486 11 H 3.421697 3.910361 1.088034 2.116055 4.286042 12 H 2.116046 1.088039 3.910385 3.421711 2.439438 13 C 2.927897 2.587320 1.510514 2.512212 4.013785 14 H 3.800693 3.355497 2.152402 3.323997 4.867661 15 H 3.587836 3.298499 2.107875 3.094187 4.645062 16 C 2.512299 1.510509 2.587360 2.928064 3.496670 17 H 3.323675 2.152380 3.354772 3.800087 4.225846 18 H 3.094973 2.107936 3.299416 3.589087 3.989582 19 C 3.031360 3.124518 4.022567 3.532392 3.099278 20 C 3.533958 4.023429 3.123604 3.031786 3.908125 21 O 3.277100 3.838346 3.836836 3.276030 3.284242 22 O 3.539942 3.540166 5.022209 4.362802 3.310095 23 O 4.365176 5.023368 3.539278 3.541266 4.707559 6 7 8 9 10 6 H 0.000000 7 C 4.036477 0.000000 8 H 4.861708 1.080108 0.000000 9 C 3.598862 1.344433 2.197895 0.000000 10 H 4.106398 2.197882 2.725369 1.080111 0.000000 11 H 2.439514 4.034169 4.681352 3.093328 2.884606 12 H 4.285997 3.092838 2.882535 4.033723 4.679879 13 C 3.496618 3.387346 3.524924 3.061390 2.857192 14 H 4.226146 3.369113 3.424940 2.862560 2.308847 15 H 3.988904 4.481169 4.561819 4.124992 3.820439 16 C 4.013945 3.061165 2.857290 3.385805 3.522268 17 H 4.866904 2.861231 2.308371 3.365600 3.419752 18 H 4.646487 4.124481 3.819678 4.479746 4.559157 19 C 3.905498 1.479983 2.244064 2.290032 3.350610 20 C 3.099851 2.290015 3.350585 1.479968 2.244067 21 O 3.282223 2.318940 3.338513 2.318948 3.338539 22 O 4.703697 2.435412 2.824141 3.459396 4.495791 23 O 3.312260 3.459368 4.495747 2.435408 2.824167 11 12 13 14 15 11 H 0.000000 12 H 4.987651 0.000000 13 C 2.225782 3.568681 0.000000 14 H 2.509940 4.240960 1.096666 0.000000 15 H 2.572741 4.239080 1.099213 1.736702 0.000000 16 C 3.568651 2.225753 1.560121 2.203721 2.181840 17 H 4.240009 2.510290 2.203763 2.341992 2.889793 18 H 4.240017 2.572244 2.181829 2.888931 2.276836 19 C 4.695351 3.275555 4.432694 4.637600 5.486416 20 C 3.273776 4.696746 4.012297 4.021779 4.992333 21 O 4.251248 4.253782 4.675492 4.886715 5.679019 22 O 5.780878 3.323031 5.340510 5.624434 6.355904 23 O 3.320892 5.782595 4.637390 4.592957 5.492388 16 17 18 19 20 16 C 0.000000 17 H 1.096679 0.000000 18 H 1.099206 1.736675 0.000000 19 C 4.012976 4.021988 4.993065 0.000000 20 C 4.431855 4.635020 5.486070 2.271499 0.000000 21 O 4.675707 4.885879 5.679724 1.398308 1.398339 22 O 4.638630 4.594480 5.493612 1.200498 3.411691 23 O 5.339491 5.621379 6.355561 3.411665 1.200496 21 22 23 21 O 0.000000 22 O 2.278511 0.000000 23 O 2.278524 4.489701 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1837423 0.8008009 0.6237979 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 800.3781924739 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.65D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000225 0.000000 -0.000012 Rot= 1.000000 0.000000 0.000052 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274794831. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.697681305 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.04D-01 1.21D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.61D-02 3.42D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.50D-04 2.08D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.32D-07 1.25D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.08D-09 4.01D-06. 57 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.16D-12 1.20D-07. 8 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.37D-15 3.84D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 395 with 72 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 -0.000232466 0.000294903 0.000009671 2 6 -0.004832128 0.000796357 0.003394592 3 6 -0.004824876 -0.000793751 0.003392478 4 6 -0.000228716 -0.000295506 0.000007387 5 1 0.000028640 0.000017405 -0.000028790 6 1 0.000029246 -0.000017500 -0.000029302 7 6 0.005256314 -0.000137149 -0.004649477 8 1 0.000375990 -0.000001411 -0.000314416 9 6 0.005257027 0.000137581 -0.004651838 10 1 0.000376436 0.000001585 -0.000315151 11 1 -0.000657849 -0.000076216 0.000440687 12 1 -0.000658840 0.000076463 0.000440959 13 6 -0.001827377 -0.000024714 0.000994330 14 1 0.000153281 0.000036154 0.000154901 15 1 -0.000192259 -0.000005926 -0.000270594 16 6 -0.001825796 0.000023476 0.000994421 17 1 0.000154343 -0.000036220 0.000155741 18 1 -0.000191629 0.000004833 -0.000271467 19 6 0.001752849 -0.000055037 -0.000938229 20 6 0.001751721 0.000055110 -0.000937209 21 8 0.000602388 -0.000000291 0.000214381 22 8 -0.000130690 0.000082753 0.001100845 23 8 -0.000135608 -0.000082899 0.001106080 ------------------------------------------------------------------- Cartesian Forces: Max 0.005257027 RMS 0.001665019 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 = 0.000000131 at pt 28 Maximum DWI gradient std dev = 0.004207490 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 = 0.27513 NET REACTION COORDINATE UP TO THIS POINT = 3.30138 # 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 -1.015749 0.727285 1.443433 2 6 0 -1.582668 1.416687 0.430286 3 6 0 -1.581474 -1.416002 0.433298 4 6 0 -1.014978 -0.724006 1.444894 5 1 0 -0.433991 1.248293 2.198975 6 1 0 -0.432504 -1.242867 2.201362 7 6 0 0.491723 0.671550 -1.246289 8 1 0 -0.026318 1.362765 -1.894892 9 6 0 0.491437 -0.671772 -1.246170 10 1 0 -0.026952 -1.362857 -1.894638 11 1 0 -1.466621 -2.496852 0.383226 12 1 0 -1.468865 2.497554 0.378115 13 6 0 -2.516374 -0.781122 -0.569001 14 1 0 -2.315898 -1.172571 -1.573787 15 1 0 -3.527759 -1.139903 -0.330827 16 6 0 -2.516394 0.778929 -0.571271 17 1 0 -2.314694 1.167505 -1.576940 18 1 0 -3.528084 1.138360 -0.335419 19 6 0 1.477228 1.135322 -0.243484 20 6 0 1.476909 -1.135773 -0.243458 21 8 0 2.000445 -0.000274 0.382186 22 8 0 1.849247 2.244824 0.023938 23 8 0 1.848831 -2.245338 0.023831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350237 0.000000 3 C 2.436000 2.832691 0.000000 4 C 1.451292 2.436036 1.350223 0.000000 5 H 1.086616 2.115674 3.395997 2.190011 0.000000 6 H 2.190006 3.396000 2.115693 1.086617 2.491161 7 C 3.083858 2.769338 3.387777 3.385290 3.613782 8 H 3.539381 2.798497 3.944683 4.060324 4.115707 9 C 3.385695 3.387341 2.769739 3.084451 4.051183 10 H 4.060681 3.943525 2.799759 3.540734 4.872520 11 H 3.423797 3.915543 1.088088 2.115208 4.288284 12 H 2.115199 1.088093 3.915565 3.423811 2.438677 13 C 2.928661 2.588580 1.510534 2.512613 4.014540 14 H 3.795188 3.355323 2.151052 3.317534 4.861675 15 H 3.597858 3.301337 2.109062 3.104871 4.655617 16 C 2.512695 1.510529 2.588621 2.928820 3.497280 17 H 3.317184 2.151025 3.354576 3.794543 4.219135 18 H 3.105661 2.109126 3.302269 3.599115 4.001081 19 C 3.037617 3.145807 4.040167 3.538194 3.103406 20 C 3.539764 4.041039 3.144875 3.038023 3.911622 21 O 3.279179 3.853413 3.851889 3.278097 3.284223 22 O 3.539222 3.553726 5.033793 4.363124 3.307118 23 O 4.365497 5.034959 3.552809 3.540518 4.706164 6 7 8 9 10 6 H 0.000000 7 C 4.050368 0.000000 8 H 4.871714 1.080199 0.000000 9 C 3.614594 1.343322 2.197328 0.000000 10 H 4.117776 2.197315 2.725623 1.080202 0.000000 11 H 2.438749 4.065612 4.707541 3.133663 2.923569 12 H 4.288242 3.133191 2.921515 4.065183 4.706091 13 C 3.497232 3.408463 3.543249 3.085035 2.879748 14 H 4.219462 3.375021 3.431211 2.870411 2.319143 15 H 4.000398 4.502851 4.579272 4.148607 3.840685 16 C 4.014692 3.084793 2.879812 3.406915 3.540603 17 H 4.860874 2.869020 2.318595 3.371456 3.425993 18 H 4.657050 4.148065 3.839880 4.501399 4.576590 19 C 3.908981 1.480514 2.244889 2.289706 3.351084 20 C 3.103944 2.289690 3.351063 1.480502 2.244897 21 O 3.282176 2.319379 3.339270 2.319388 3.339296 22 O 4.702292 2.435475 2.824479 3.458808 4.496267 23 O 3.309241 3.458783 4.496230 2.435474 2.824510 11 12 13 14 15 11 H 0.000000 12 H 4.994409 0.000000 13 C 2.225410 3.569877 0.000000 14 H 2.510954 4.242311 1.096822 0.000000 15 H 2.568944 4.239426 1.099250 1.736267 0.000000 16 C 3.569850 2.225382 1.560052 2.203086 2.182335 17 H 4.241343 2.511314 2.203126 2.340078 2.889370 18 H 4.240383 2.568448 2.182322 2.888486 2.278268 19 C 4.717172 3.304773 4.441574 4.635071 5.498561 20 C 3.302974 4.718581 4.022197 4.019517 5.005433 21 O 4.272407 4.274959 4.681467 4.881693 5.689305 22 O 5.797203 3.346517 5.344770 5.619586 6.363523 23 O 3.344346 5.798934 4.642240 4.587829 5.500499 16 17 18 19 20 16 C 0.000000 17 H 1.096834 0.000000 18 H 1.099242 1.736243 0.000000 19 C 4.022870 4.019678 5.006157 0.000000 20 C 4.440723 4.632442 5.498190 2.271096 0.000000 21 O 4.681675 4.880810 5.689999 1.398141 1.398170 22 O 4.643484 4.589317 5.501735 1.200378 3.411536 23 O 5.343737 5.616485 6.363151 3.411511 1.200376 21 22 23 21 O 0.000000 22 O 2.278523 0.000000 23 O 2.278534 4.490161 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1806246 0.7960787 0.6214647 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 799.1571304267 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000229 0.000000 -0.000010 Rot= 1.000000 0.000000 0.000051 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274794831. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.698799802 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.04D-01 1.19D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.74D-02 3.45D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.60D-04 2.04D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.31D-07 1.22D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.08D-09 3.97D-06. 57 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.15D-12 1.17D-07. 8 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.38D-15 3.78D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 395 with 72 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 -0.000313967 0.000244648 0.000020255 2 6 -0.004424934 0.000646772 0.003065841 3 6 -0.004418031 -0.000644569 0.003063783 4 6 -0.000310362 -0.000245009 0.000018187 5 1 0.000011607 0.000015080 -0.000021041 6 1 0.000012206 -0.000015132 -0.000021521 7 6 0.004934768 -0.000103111 -0.004283337 8 1 0.000379830 -0.000001866 -0.000318216 9 6 0.004935532 0.000103776 -0.004285652 10 1 0.000380209 0.000002046 -0.000318861 11 1 -0.000607901 -0.000056794 0.000405280 12 1 -0.000608829 0.000056987 0.000405539 13 6 -0.001829463 -0.000022472 0.000991425 14 1 0.000122478 0.000034839 0.000151785 15 1 -0.000181727 -0.000007581 -0.000231360 16 6 -0.001827494 0.000021005 0.000990774 17 1 0.000123653 -0.000035034 0.000152540 18 1 -0.000181070 0.000006647 -0.000232388 19 6 0.001682100 -0.000037502 -0.000895999 20 6 0.001680998 0.000037643 -0.000895250 21 8 0.000613542 -0.000000264 0.000127082 22 8 -0.000083942 0.000065774 0.001053218 23 8 -0.000089202 -0.000065884 0.001057915 ------------------------------------------------------------------- Cartesian Forces: Max 0.004935532 RMS 0.001545736 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 = 0.000000088 at pt 27 Maximum DWI gradient std dev = 0.004230121 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 = 0.27513 NET REACTION COORDINATE UP TO THIS POINT = 3.57651 # 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 -1.016844 0.728006 1.443583 2 6 0 -1.596333 1.418547 0.439623 3 6 0 -1.595117 -1.417855 0.442628 4 6 0 -1.016062 -0.724729 1.445037 5 1 0 -0.433789 1.248861 2.198232 6 1 0 -0.432278 -1.243436 2.200602 7 6 0 0.507082 0.671081 -1.259562 8 1 0 -0.012063 1.362809 -1.906905 9 6 0 0.506798 -0.671301 -1.259451 10 1 0 -0.012683 -1.362894 -1.906673 11 1 0 -1.488724 -2.499851 0.397897 12 1 0 -1.491004 2.500563 0.392793 13 6 0 -2.522143 -0.781089 -0.565801 14 1 0 -2.311687 -1.171596 -1.569080 15 1 0 -3.535784 -1.140698 -0.338598 16 6 0 -2.522156 0.778890 -0.568075 17 1 0 -2.310434 1.166520 -1.572215 18 1 0 -3.536092 1.139127 -0.343235 19 6 0 1.482490 1.135151 -0.246273 20 6 0 1.482168 -1.135601 -0.246244 21 8 0 2.001962 -0.000274 0.382423 22 8 0 1.849131 2.245033 0.026429 23 8 0 1.848702 -2.245547 0.026333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349292 0.000000 3 C 2.437423 2.836403 0.000000 4 C 1.452736 2.437458 1.349278 0.000000 5 H 1.086618 2.114949 3.397381 2.191210 0.000000 6 H 2.191205 3.397385 2.114967 1.086618 2.492299 7 C 3.103641 2.805404 3.417653 3.403397 3.629794 8 H 3.555042 2.831820 3.969693 4.074474 4.128314 9 C 3.403812 3.417232 2.805792 3.104225 4.065377 10 H 4.074852 3.968559 2.833079 3.556401 4.883527 11 H 3.425667 3.920097 1.088134 2.114468 4.290331 12 H 2.114461 1.088139 3.920118 3.425681 2.438046 13 C 2.929320 2.589671 1.510556 2.512952 4.015196 14 H 3.789623 3.354915 2.149671 3.311078 4.855692 15 H 3.607393 3.304063 2.110289 3.115026 4.665605 16 C 2.513030 1.510550 2.589712 2.929472 3.497799 17 H 3.310696 2.149639 3.354142 3.788935 4.212463 18 H 3.115822 2.110357 3.305014 3.608660 4.011905 19 C 3.044347 3.167005 4.057597 3.544354 3.108159 20 C 3.545928 4.058479 3.166053 3.044733 3.915610 21 O 3.281713 3.868340 3.866800 3.280618 3.284871 22 O 3.538857 3.567216 5.045078 4.363630 3.304664 23 O 4.366002 5.046252 3.566268 3.540125 4.705082 6 7 8 9 10 6 H 0.000000 7 C 4.064543 0.000000 8 H 4.882695 1.080302 0.000000 9 C 3.630588 1.342382 2.196820 0.000000 10 H 4.130380 2.196807 2.725703 1.080305 0.000000 11 H 2.438115 4.096978 4.734214 3.173722 2.963514 12 H 4.290292 3.173268 2.961479 4.096565 4.732787 13 C 3.497755 3.430205 3.563054 3.109291 2.904105 14 H 4.212819 3.381822 3.438837 2.879240 2.331520 15 H 4.011214 4.524985 4.598233 4.172623 3.862703 16 C 4.015341 3.109029 2.904134 3.428647 3.560413 17 H 4.854844 2.877779 2.330891 3.378195 3.433578 18 H 4.667052 4.172048 3.861849 4.523501 4.595526 19 C 3.912954 1.481060 2.245711 2.289492 3.351522 20 C 3.108663 2.289478 3.351503 1.481050 2.245722 21 O 3.282796 2.319806 3.339958 2.319815 3.339983 22 O 4.701199 2.435609 2.824914 3.458373 4.496706 23 O 3.306742 3.458351 4.496675 2.435610 2.824950 11 12 13 14 15 11 H 0.000000 12 H 5.000417 0.000000 13 C 2.225042 3.570909 0.000000 14 H 2.512076 4.243491 1.096976 0.000000 15 H 2.565186 4.239675 1.099277 1.735931 0.000000 16 C 3.570886 2.225017 1.559981 2.202431 2.182870 17 H 4.242502 2.512448 2.202469 2.338118 2.889040 18 H 4.240655 2.564689 2.182855 2.888131 2.279830 19 C 4.738809 3.333830 4.450973 4.633215 5.510998 20 C 3.332011 4.740233 4.032654 4.018025 5.018804 21 O 4.293369 4.295941 4.687892 4.877287 5.699743 22 O 5.813191 3.369869 5.349410 5.615283 6.371321 23 O 3.367661 5.814937 4.647531 4.583399 5.508771 16 17 18 19 20 16 C 0.000000 17 H 1.096987 0.000000 18 H 1.099268 1.735909 0.000000 19 C 4.033320 4.018132 5.019521 0.000000 20 C 4.450108 4.630528 5.510601 2.270752 0.000000 21 O 4.688090 4.876349 5.700426 1.397963 1.397990 22 O 4.648780 4.584848 5.510019 1.200263 3.411407 23 O 5.348358 5.612127 6.370919 3.411384 1.200261 21 22 23 21 O 0.000000 22 O 2.278485 0.000000 23 O 2.278495 4.490580 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1776095 0.7912593 0.6190693 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 797.9312069275 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.79D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000230 0.000000 -0.000008 Rot= 1.000000 0.000000 0.000049 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274794831. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.699835824 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.04D-01 1.17D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.87D-02 3.52D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.70D-04 2.01D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.30D-07 1.19D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.08D-09 3.94D-06. 57 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.13D-12 1.14D-07. 8 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.39D-15 3.55D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 395 with 72 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 -0.000389383 0.000202825 0.000032861 2 6 -0.004022920 0.000520788 0.002748062 3 6 -0.004016211 -0.000519000 0.002745994 4 6 -0.000385883 -0.000203031 0.000030977 5 1 -0.000001670 0.000012692 -0.000015399 6 1 -0.000001083 -0.000012716 -0.000015850 7 6 0.004603712 -0.000077065 -0.003918434 8 1 0.000377394 -0.000002275 -0.000314725 9 6 0.004604397 0.000077998 -0.003920660 10 1 0.000377693 0.000002466 -0.000315273 11 1 -0.000553301 -0.000040191 0.000367364 12 1 -0.000554190 0.000040333 0.000367626 13 6 -0.001809117 -0.000021081 0.000978001 14 1 0.000093062 0.000033080 0.000146673 15 1 -0.000171211 -0.000008428 -0.000193629 16 6 -0.001806764 0.000019435 0.000976582 17 1 0.000094379 -0.000033407 0.000147355 18 1 -0.000170522 0.000007652 -0.000194848 19 6 0.001600544 -0.000023650 -0.000846203 20 6 0.001599432 0.000023860 -0.000845696 21 8 0.000619943 -0.000000242 0.000056146 22 8 -0.000041406 0.000048830 0.000989475 23 8 -0.000046897 -0.000048872 0.000993602 ------------------------------------------------------------------- Cartesian Forces: Max 0.004604397 RMS 0.001426433 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 = 0.000000049 at pt 26 Maximum DWI gradient std dev = 0.004264060 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 = 0.27513 NET REACTION COORDINATE UP TO THIS POINT = 3.85164 # 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 -1.018281 0.728647 1.443795 2 6 0 -1.609789 1.420162 0.448673 3 6 0 -1.608550 -1.419465 0.451671 4 6 0 -1.017487 -0.725370 1.445243 5 1 0 -0.434064 1.249377 2.197635 6 1 0 -0.432529 -1.243953 2.199988 7 6 0 0.522599 0.670684 -1.272721 8 1 0 0.003231 1.362787 -1.919669 9 6 0 0.522317 -0.670899 -1.272617 10 1 0 0.002624 -1.362862 -1.919459 11 1 0 -1.510450 -2.502489 0.412242 12 1 0 -1.512768 2.503209 0.407147 13 6 0 -2.528314 -0.781058 -0.562386 14 1 0 -2.308285 -1.170606 -1.564148 15 1 0 -3.543941 -1.141535 -0.345576 16 6 0 -2.528317 0.778853 -0.564665 17 1 0 -2.306972 1.165514 -1.567267 18 1 0 -3.544229 1.139940 -0.350269 19 6 0 1.487910 1.135002 -0.249117 20 6 0 1.487583 -1.135452 -0.249087 21 8 0 2.003619 -0.000275 0.382518 22 8 0 1.849110 2.245219 0.028950 23 8 0 1.848666 -2.245733 0.028864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348460 0.000000 3 C 2.438670 2.839629 0.000000 4 C 1.454018 2.438705 1.348446 0.000000 5 H 1.086620 2.114324 3.398606 2.192282 0.000000 6 H 2.192278 3.398611 2.114342 1.086621 2.493331 7 C 3.123641 2.841125 3.447324 3.421719 3.646020 8 H 3.571906 2.866037 3.995249 4.089608 4.142014 9 C 3.422144 3.446919 2.841499 3.124216 4.079801 10 H 4.090004 3.994139 2.867288 3.573267 4.895401 11 H 3.427327 3.924078 1.088172 2.113825 4.292171 12 H 2.113818 1.088177 3.924096 3.427342 2.437529 13 C 2.929876 2.590617 1.510576 2.513219 4.015752 14 H 3.784045 3.354314 2.148275 3.304667 4.849746 15 H 3.616405 3.306670 2.111536 3.124611 4.675010 16 C 2.513293 1.510570 2.590659 2.930021 3.498226 17 H 3.304251 2.148237 3.353509 3.783310 4.205866 18 H 3.125419 2.111609 3.307645 3.617688 4.022054 19 C 3.051568 3.188097 4.074858 3.550895 3.113464 20 C 3.552473 4.075750 3.187125 3.051933 3.920023 21 O 3.284740 3.883134 3.881578 3.283630 3.286119 22 O 3.538885 3.580624 5.056087 4.364363 3.302693 23 O 4.366733 5.057266 3.579641 3.540123 4.704277 6 7 8 9 10 6 H 0.000000 7 C 4.078948 0.000000 8 H 4.894543 1.080412 0.000000 9 C 3.646795 1.341583 2.196361 0.000000 10 H 4.144073 2.196349 2.725649 1.080415 0.000000 11 H 2.437594 4.128125 4.761239 3.213349 3.004159 12 H 4.292135 3.212915 3.002148 4.127728 4.759833 13 C 3.498185 3.452564 3.584273 3.134152 2.930151 14 H 4.206253 3.389569 3.447837 2.889118 2.345956 15 H 4.021352 4.547579 4.618639 4.197065 3.886414 16 C 4.015891 3.133868 2.930145 3.450992 3.581630 17 H 4.848844 2.887574 2.345238 3.385869 3.442522 18 H 4.676477 4.196452 3.885505 4.546060 4.615901 19 C 3.917350 1.481615 2.246530 2.289367 3.351931 20 C 3.113931 2.289355 3.351916 1.481608 2.246544 21 O 3.284014 2.320220 3.340591 2.320229 3.340617 22 O 4.700383 2.435804 2.825433 3.458063 4.497116 23 O 3.304723 3.458043 4.497091 2.435807 2.825473 11 12 13 14 15 11 H 0.000000 12 H 5.005701 0.000000 13 C 2.224695 3.571798 0.000000 14 H 2.513279 4.244499 1.097127 0.000000 15 H 2.561555 4.239861 1.099294 1.735687 0.000000 16 C 3.571779 2.224671 1.559913 2.201766 2.183434 17 H 4.243483 2.513663 2.201800 2.336123 2.888789 18 H 4.240868 2.561058 2.183417 2.887850 2.281480 19 C 4.760137 3.362549 4.460883 4.632087 5.523717 20 C 3.360707 4.761575 4.043659 4.017366 5.032452 21 O 4.314005 4.316597 4.694771 4.873571 5.710342 22 O 5.828746 3.392906 5.354425 5.611573 6.379292 23 O 3.390659 5.830505 4.653257 4.579719 5.517216 16 17 18 19 20 16 C 0.000000 17 H 1.097138 0.000000 18 H 1.099285 1.735668 0.000000 19 C 4.044315 4.017409 5.033158 0.000000 20 C 4.460000 4.629329 5.523294 2.270454 0.000000 21 O 4.694958 4.872568 5.711014 1.397774 1.397799 22 O 4.654511 4.581123 5.518474 1.200153 3.411296 23 O 5.353352 5.608348 6.378859 3.411274 1.200151 21 22 23 21 O 0.000000 22 O 2.278404 0.000000 23 O 2.278412 4.490952 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1746960 0.7863476 0.6166109 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 796.7009512768 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.86D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000230 0.000000 -0.000007 Rot= 1.000000 0.000000 0.000047 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274794831. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.700789439 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.04D-01 1.16D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.00D-02 3.66D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.81D-04 1.97D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.30D-07 1.16D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.07D-09 3.91D-06. 57 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.11D-12 1.11D-07. 9 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.38D-15 3.64D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 396 with 72 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 -0.000456077 0.000168292 0.000048031 2 6 -0.003632467 0.000416543 0.002446053 3 6 -0.003625867 -0.000415177 0.002443897 4 6 -0.000452599 -0.000168424 0.000046257 5 1 -0.000011852 0.000010373 -0.000011206 6 1 -0.000011264 -0.000010376 -0.000011638 7 6 0.004269203 -0.000056792 -0.003561298 8 1 0.000369421 -0.000002657 -0.000304928 9 6 0.004269694 0.000058009 -0.003563329 10 1 0.000369629 0.000002868 -0.000305367 11 1 -0.000496370 -0.000026790 0.000328354 12 1 -0.000497249 0.000026886 0.000328635 13 6 -0.001767924 -0.000020194 0.000954955 14 1 0.000065764 0.000030981 0.000139906 15 1 -0.000160765 -0.000008653 -0.000158306 16 6 -0.001765147 0.000018390 0.000952722 17 1 0.000067246 -0.000031443 0.000140519 18 1 -0.000160031 0.000008036 -0.000159740 19 6 0.001510334 -0.000012870 -0.000791350 20 6 0.001509169 0.000013161 -0.000791055 21 8 0.000619342 -0.000000225 0.000000707 22 8 -0.000003268 0.000032451 0.000912335 23 8 -0.000008922 -0.000032389 0.000915847 ------------------------------------------------------------------- Cartesian Forces: Max 0.004269694 RMS 0.001308907 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 = 0.000000013 at pt 22 Maximum DWI gradient std dev = 0.004284161 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 = 0.27513 NET REACTION COORDINATE UP TO THIS POINT = 4.12677 # 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 -1.020087 0.729220 1.444089 2 6 0 -1.623028 1.421566 0.457438 3 6 0 -1.621764 -1.420864 0.460428 4 6 0 -1.019280 -0.725944 1.445530 5 1 0 -0.434775 1.249837 2.197164 6 1 0 -0.433212 -1.244413 2.199498 7 6 0 0.538275 0.670344 -1.285761 8 1 0 0.019483 1.362716 -1.933076 9 6 0 0.537994 -0.670554 -1.285664 10 1 0 0.018884 -1.362781 -1.932884 11 1 0 -1.531641 -2.504787 0.426163 12 1 0 -1.533999 2.505515 0.421078 13 6 0 -2.534877 -0.781034 -0.558755 14 1 0 -2.305741 -1.169609 -1.559014 15 1 0 -3.552239 -1.142394 -0.351720 16 6 0 -2.534867 0.778821 -0.561043 17 1 0 -2.304354 1.164494 -1.562120 18 1 0 -3.552506 1.140779 -0.356484 19 6 0 1.493478 1.134872 -0.252010 20 6 0 1.493147 -1.135319 -0.251978 21 8 0 2.005416 -0.000276 0.382485 22 8 0 1.849190 2.245379 0.031469 23 8 0 1.848730 -2.245893 0.031393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347724 0.000000 3 C 2.439768 2.842432 0.000000 4 C 1.455165 2.439802 1.347712 0.000000 5 H 1.086624 2.113783 3.399682 2.193241 0.000000 6 H 2.193237 3.399688 2.113801 1.086625 2.494251 7 C 3.143889 2.876509 3.476793 3.440282 3.662431 8 H 3.589884 2.901010 4.021302 4.105667 4.156678 9 C 3.440718 3.476404 2.876865 3.144453 4.094419 10 H 4.106079 4.020212 2.902248 3.591243 4.908042 11 H 3.428799 3.927540 1.088202 2.113269 4.293804 12 H 2.113263 1.088206 3.927557 3.428813 2.437109 13 C 2.930331 2.591440 1.510594 2.513409 4.016211 14 H 3.778503 3.353559 2.146881 3.298348 4.843872 15 H 3.624867 3.309151 2.112786 3.133595 4.683818 16 C 2.513479 1.510588 2.591482 2.930470 3.498564 17 H 3.297893 2.146836 3.352717 3.777714 4.199383 18 H 3.134421 2.112865 3.310156 3.626175 4.031533 19 C 3.059300 3.209068 4.091954 3.557840 3.119267 20 C 3.559424 4.092857 3.208072 3.059642 3.924812 21 O 3.288288 3.897801 3.896226 3.287163 3.287913 22 O 3.539348 3.593941 5.066839 4.365368 3.301186 23 O 4.367736 5.068024 3.592919 3.540552 4.703731 6 7 8 9 10 6 H 0.000000 7 C 4.093545 0.000000 8 H 4.907160 1.080528 0.000000 9 C 3.663183 1.340898 2.195947 0.000000 10 H 4.158724 2.195936 2.725497 1.080531 0.000000 11 H 2.437172 4.158928 4.788483 3.252406 3.045227 12 H 4.293771 3.251995 3.043245 4.158550 4.787097 13 C 3.498525 3.475528 3.606823 3.159610 2.957762 14 H 4.199806 3.398311 3.458216 2.900104 2.362409 15 H 4.030812 4.570640 4.640416 4.221953 3.911722 16 C 4.016344 3.159301 2.957721 3.473937 3.604172 17 H 4.842910 2.898464 2.361592 3.394520 3.452828 18 H 4.685315 4.221297 3.910755 4.569080 4.637637 19 C 3.922120 1.482174 2.247344 2.289313 3.352318 20 C 3.119695 2.289302 3.352306 1.482171 2.247362 21 O 3.285776 2.320620 3.341182 2.320630 3.341207 22 O 4.699825 2.436048 2.826014 3.457852 4.497502 23 O 3.303166 3.457835 4.497481 2.436054 2.826058 11 12 13 14 15 11 H 0.000000 12 H 5.010304 0.000000 13 C 2.224381 3.572566 0.000000 14 H 2.514529 4.245336 1.097274 0.000000 15 H 2.558130 4.240017 1.099305 1.735528 0.000000 16 C 3.572550 2.224358 1.559856 2.201095 2.184016 17 H 4.244287 2.514926 2.201127 2.334105 2.888602 18 H 4.241059 2.557631 2.183998 2.887627 2.283179 19 C 4.781043 3.390771 4.471290 4.631734 5.536709 20 C 3.388902 4.782498 4.055195 4.017594 5.046376 21 O 4.334196 4.336812 4.702103 4.870609 5.721103 22 O 5.843789 3.415470 5.359811 5.608495 6.387430 23 O 3.413176 5.845561 4.659409 4.576833 5.525843 16 17 18 19 20 16 C 0.000000 17 H 1.097286 0.000000 18 H 1.099294 1.735513 0.000000 19 C 4.055841 4.017561 5.047069 0.000000 20 C 4.470386 4.628890 5.536258 2.270191 0.000000 21 O 4.702277 4.869527 5.721764 1.397578 1.397601 22 O 4.660667 4.578183 5.527112 1.200048 3.411191 23 O 5.358712 5.605187 6.386967 3.411171 1.200047 21 22 23 21 O 0.000000 22 O 2.278285 0.000000 23 O 2.278292 4.491271 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1718808 0.7813491 0.6140896 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 795.4667487658 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.93D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000229 0.000000 -0.000007 Rot= 1.000000 0.000000 0.000043 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274794831. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.701662066 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.04D-01 1.14D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.13D-02 3.80D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.92D-04 1.93D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.30D-07 1.13D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.07D-09 3.89D-06. 57 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.09D-12 1.09D-07. 8 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.37D-15 3.62D-09. InvSVY: IOpt=1 It= 1 EMax= 7.49D-16 Solved reduced A of dimension 395 with 72 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 -0.000512763 0.000139766 0.000066366 2 6 -0.003258519 0.000330618 0.002162387 3 6 -0.003251947 -0.000329663 0.002160020 4 6 -0.000509207 -0.000139890 0.000064602 5 1 -0.000019582 0.000008255 -0.000007867 6 1 -0.000018975 -0.000008245 -0.000008301 7 6 0.003937999 -0.000040492 -0.003217359 8 1 0.000356659 -0.000003021 -0.000289793 9 6 0.003938175 0.000041994 -0.003219053 10 1 0.000356768 0.000003251 -0.000290124 11 1 -0.000439473 -0.000016667 0.000289590 12 1 -0.000440372 0.000016714 0.000289905 13 6 -0.001709059 -0.000019530 0.000923628 14 1 0.000041038 0.000028531 0.000131722 15 1 -0.000150398 -0.000008379 -0.000126025 16 6 -0.001705751 0.000017606 0.000920552 17 1 0.000042705 -0.000029134 0.000132273 18 1 -0.000149601 0.000007919 -0.000127696 19 6 0.001413841 -0.000004747 -0.000733889 20 6 0.001412575 0.000005137 -0.000733749 21 8 0.000610227 -0.000000202 -0.000040087 22 8 0.000030715 0.000017394 0.000825020 23 8 0.000024947 -0.000017217 0.000827880 ------------------------------------------------------------------- Cartesian Forces: Max 0.003938175 RMS 0.001194786 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 = 0.000000018 at pt 70 Maximum DWI gradient std dev = 0.004275257 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 = 0.27513 NET REACTION COORDINATE UP TO THIS POINT = 4.40190 # 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 -1.022289 0.729736 1.444491 2 6 0 -1.636037 1.422784 0.465917 3 6 0 -1.634746 -1.422080 0.468896 4 6 0 -1.021466 -0.726460 1.445923 5 1 0 -0.435900 1.250241 2.196812 6 1 0 -0.434305 -1.244816 2.199125 7 6 0 0.554116 0.670052 -1.298677 8 1 0 0.036600 1.362616 -1.947004 9 6 0 0.553835 -0.670256 -1.298586 10 1 0 0.036005 -1.362670 -1.946828 11 1 0 -1.552164 -2.506769 0.439570 12 1 0 -1.554569 2.507504 0.434499 13 6 0 -2.541823 -0.781016 -0.554912 14 1 0 -2.304105 -1.168614 -1.553703 15 1 0 -3.560688 -1.143256 -0.356991 16 6 0 -2.541797 0.778794 -0.557214 17 1 0 -2.302626 1.163469 -1.556800 18 1 0 -3.560931 1.141629 -0.361846 19 6 0 1.499190 1.134753 -0.254945 20 6 0 1.498852 -1.135199 -0.254913 21 8 0 2.007349 -0.000276 0.382345 22 8 0 1.849377 2.245512 0.033951 23 8 0 1.848899 -2.246026 0.033883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347075 0.000000 3 C 2.440738 2.844866 0.000000 4 C 1.456197 2.440771 1.347064 0.000000 5 H 1.086629 2.113315 3.400621 2.194099 0.000000 6 H 2.194095 3.400628 2.113332 1.086630 2.495059 7 C 3.164425 2.911557 3.506059 3.459124 3.679020 8 H 3.608881 2.936583 4.047778 4.122584 4.172181 9 C 3.459569 3.505685 2.911892 3.164975 4.109220 10 H 4.123008 4.046704 2.937799 3.610232 4.921356 11 H 3.430102 3.930537 1.088224 2.112792 4.295238 12 H 2.112786 1.088228 3.930552 3.430117 2.436776 13 C 2.930694 2.592156 1.510608 2.513524 4.016578 14 H 3.773057 3.352689 2.145506 3.292176 4.838121 15 H 3.632755 3.311498 2.114022 3.141953 4.692019 16 C 2.513590 1.510602 2.592198 2.930828 3.498817 17 H 3.291676 2.145452 3.351801 3.772207 4.193065 18 H 3.142803 2.114108 3.312540 3.634097 4.040339 19 C 3.067568 3.229900 4.108880 3.565217 3.125543 20 C 3.566806 4.109794 3.228875 3.067885 3.929954 21 O 3.292382 3.912333 3.910738 3.291241 3.290220 22 O 3.540292 3.607158 5.077354 4.366695 3.300154 23 O 4.369061 5.078544 3.606093 3.541460 4.703451 6 7 8 9 10 6 H 0.000000 7 C 4.108323 0.000000 8 H 4.920451 1.080646 0.000000 9 C 3.679745 1.340308 2.195574 0.000000 10 H 4.174208 2.195563 2.725286 1.080649 0.000000 11 H 2.436836 4.189285 4.815812 3.290774 3.086444 12 H 4.295207 3.290392 3.084501 4.188927 4.814446 13 C 3.498780 3.499088 3.630612 3.185657 2.986795 14 H 4.193529 3.408102 3.469973 2.912261 2.380823 15 H 4.039594 4.594178 4.663478 4.247309 3.938518 16 C 4.016706 3.185321 2.986720 3.497472 3.627941 17 H 4.837089 2.910508 2.379894 3.404201 3.464490 18 H 4.693557 4.246604 3.937485 4.592570 4.660646 19 C 3.927240 1.482730 2.248145 2.289311 3.352686 20 C 3.125926 2.289301 3.352675 1.482729 2.248164 21 O 3.288045 2.321004 3.341735 2.321014 3.341760 22 O 4.699529 2.436324 2.826632 3.457715 4.497864 23 O 3.302078 3.457700 4.497848 2.436332 2.826680 11 12 13 14 15 11 H 0.000000 12 H 5.014276 0.000000 13 C 2.224105 3.573229 0.000000 14 H 2.515793 4.246009 1.097418 0.000000 15 H 2.554965 4.240167 1.099308 1.735444 0.000000 16 C 3.573216 2.224084 1.559811 2.200429 2.184606 17 H 4.244918 2.516205 2.200458 2.332085 2.888467 18 H 4.241252 2.554460 2.184586 2.887448 2.284890 19 C 4.801437 3.418365 4.482180 4.632206 5.549965 20 C 3.416462 4.802911 4.067247 4.018763 5.060577 21 O 4.353839 4.356483 4.709880 4.868463 5.732021 22 O 5.858258 3.437431 5.365563 5.606097 6.395733 23 O 3.435083 5.860046 4.665980 4.574788 5.534665 16 17 18 19 20 16 C 0.000000 17 H 1.097429 0.000000 18 H 1.099296 1.735432 0.000000 19 C 4.067880 4.018638 5.061254 0.000000 20 C 4.481250 4.629257 5.549485 2.269952 0.000000 21 O 4.710037 4.867285 5.732670 1.397375 1.397396 22 O 4.667242 4.576072 5.535941 1.199949 3.411087 23 O 5.364433 5.602685 6.395237 3.411068 1.199947 21 22 23 21 O 0.000000 22 O 2.278135 0.000000 23 O 2.278140 4.491538 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1691597 0.7762685 0.6115054 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 794.2288195861 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.00D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000227 0.000000 -0.000006 Rot= 1.000000 0.000000 0.000038 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274794831. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.702456303 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.05D-01 1.13D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.26D-02 3.93D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.03D-04 1.97D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.31D-07 1.10D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.06D-09 3.87D-06. 57 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.08D-12 1.07D-07. 8 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.35D-15 3.68D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 395 with 72 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 -0.000559504 0.000116149 0.000087991 2 6 -0.002904336 0.000259310 0.001897744 3 6 -0.002897707 -0.000258733 0.001895072 4 6 -0.000555762 -0.000116329 0.000086080 5 1 -0.000025570 0.000006433 -0.000004923 6 1 -0.000024925 -0.000006421 -0.000005382 7 6 0.003615986 -0.000026859 -0.002890485 8 1 0.000339995 -0.000003386 -0.000270568 9 6 0.003615766 0.000028618 -0.002891746 10 1 0.000340010 0.000003631 -0.000270802 11 1 -0.000384678 -0.000009463 0.000252240 12 1 -0.000385614 0.000009462 0.000252606 13 6 -0.001636547 -0.000018690 0.000885105 14 1 0.000018864 0.000025717 0.000122367 15 1 -0.000140282 -0.000007772 -0.000097002 16 6 -0.001632542 0.000016695 0.000881168 17 1 0.000020738 -0.000026457 0.000122862 18 1 -0.000139401 0.000007473 -0.000098930 19 6 0.001314223 0.000001250 -0.000675524 20 6 0.001312805 -0.000000746 -0.000675461 21 8 0.000592171 -0.000000174 -0.000067030 22 8 0.000061078 0.000004313 0.000731209 23 8 0.000055232 -0.000004022 0.000733409 ------------------------------------------------------------------- Cartesian Forces: Max 0.003615986 RMS 0.001085387 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 = 0.000000042 at pt 68 Maximum DWI gradient std dev = 0.004233432 at pt 71 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 = 0.27513 NET REACTION COORDINATE UP TO THIS POINT = 4.67703 # 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 -1.024916 0.730203 1.445032 2 6 0 -1.648802 1.423836 0.474099 3 6 0 -1.647479 -1.423129 0.477066 4 6 0 -1.024076 -0.726929 1.446455 5 1 0 -0.437441 1.250595 2.196593 6 1 0 -0.435808 -1.245169 2.198882 7 6 0 0.570132 0.669802 -1.311464 8 1 0 0.054486 1.362502 -1.961327 9 6 0 0.569849 -0.669997 -1.311378 10 1 0 0.053890 -1.362542 -1.961164 11 1 0 -1.571920 -2.508463 0.452385 12 1 0 -1.574379 2.509202 0.447333 13 6 0 -2.549145 -0.781005 -0.550863 14 1 0 -2.303443 -1.167638 -1.548248 15 1 0 -3.569300 -1.144103 -0.361344 16 6 0 -2.549098 0.778772 -0.553184 17 1 0 -2.301849 1.162451 -1.551339 18 1 0 -3.569512 1.142472 -0.366312 19 6 0 1.505039 1.134643 -0.257915 20 6 0 1.504694 -1.135085 -0.257882 21 8 0 2.009407 -0.000277 0.382122 22 8 0 1.849684 2.245620 0.036360 23 8 0 1.849186 -2.246133 0.036298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346504 0.000000 3 C 2.441595 2.846967 0.000000 4 C 1.457133 2.441628 1.346493 0.000000 5 H 1.086636 2.112912 3.401436 2.194868 0.000000 6 H 2.194865 3.401444 2.112929 1.086636 2.495766 7 C 3.185294 2.946264 3.535110 3.478286 3.695807 8 H 3.628801 2.972584 4.074579 4.140290 4.188415 9 C 3.478741 3.534753 2.946572 3.185825 4.124217 10 H 4.140722 4.073520 2.973767 3.630135 4.935264 11 H 3.431256 3.933110 1.088240 2.112385 4.296489 12 H 2.112380 1.088244 3.933124 3.431271 2.436520 13 C 2.930976 2.592776 1.510616 2.513571 4.016865 14 H 3.767780 3.351742 2.144169 3.286222 4.832562 15 H 3.640042 3.313696 2.115225 3.149656 4.699591 16 C 2.513634 1.510612 2.592817 2.931106 3.498997 17 H 3.285672 2.144106 3.350799 3.766859 4.186978 18 H 3.150540 2.115320 3.314786 3.641432 4.048461 19 C 3.076406 3.250568 4.125624 3.573059 3.132297 20 C 3.574654 4.126550 3.249510 3.076692 3.935455 21 O 3.297044 3.926710 3.925092 3.295883 3.293031 22 O 3.541776 3.620270 5.087642 4.368400 3.299641 23 O 4.370764 5.088837 3.619155 3.542903 4.703472 6 7 8 9 10 6 H 0.000000 7 C 4.123294 0.000000 8 H 4.934337 1.080762 0.000000 9 C 3.696498 1.339799 2.195242 0.000000 10 H 4.190412 2.195231 2.725045 1.080765 0.000000 11 H 2.436577 4.219113 4.843096 3.328361 3.127556 12 H 4.296460 3.328016 3.125663 4.218778 4.841748 13 C 3.498962 3.523243 3.655534 3.212293 3.017105 14 H 4.187488 3.419019 3.483113 2.925673 2.401147 15 H 4.047683 4.618211 4.687733 4.273159 3.966691 16 C 4.016988 3.211924 3.016995 3.521593 3.652831 17 H 4.831449 2.923785 2.400089 3.414981 3.477506 18 H 4.701186 4.272397 3.965583 4.616546 4.684836 19 C 3.932715 1.483271 2.248919 2.289344 3.353033 20 C 3.132628 2.289336 3.353025 1.483273 2.248942 21 O 3.290813 2.321369 3.342251 2.321379 3.342275 22 O 4.699531 2.436613 2.827258 3.457630 4.498201 23 O 3.301499 3.457617 4.498189 2.436625 2.827308 11 12 13 14 15 11 H 0.000000 12 H 5.017668 0.000000 13 C 2.223868 3.573798 0.000000 14 H 2.517037 4.246532 1.097557 0.000000 15 H 2.552089 4.240320 1.099306 1.735422 0.000000 16 C 3.573788 2.223848 1.559779 2.199775 2.185192 17 H 4.245387 2.517468 2.199802 2.330091 2.888376 18 H 4.241458 2.551573 2.185171 2.887301 2.286581 19 C 4.821247 3.445229 4.493544 4.633573 5.563479 20 C 3.443283 4.822743 4.079807 4.020947 5.075057 21 O 4.372852 4.375530 4.718093 4.867211 5.743087 22 O 5.872117 3.458697 5.371684 5.604443 6.404200 23 O 3.456285 5.873922 4.672973 4.573649 5.543697 16 17 18 19 20 16 C 0.000000 17 H 1.097568 0.000000 18 H 1.099292 1.735413 0.000000 19 C 4.080423 4.020711 5.075714 0.000000 20 C 4.492581 4.630494 5.562966 2.269729 0.000000 21 O 4.718229 4.865916 5.743724 1.397168 1.397187 22 O 4.674237 4.574852 5.544977 1.199853 3.410978 23 O 5.370516 5.600904 6.403673 3.410960 1.199852 21 22 23 21 O 0.000000 22 O 2.277964 0.000000 23 O 2.277968 4.491754 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1665281 0.7711089 0.6088581 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 792.9870830760 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.06D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000227 0.000000 -0.000003 Rot= 1.000000 0.000000 0.000033 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274794831. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.703175706 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.05D-01 1.13D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.38D-02 4.04D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.15D-04 2.06D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.32D-07 1.06D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.06D-09 3.84D-06. 56 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.07D-12 1.05D-07. 8 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.35D-15 3.72D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 394 with 72 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 -0.000597003 0.000096250 0.000111844 2 6 -0.002571983 0.000199929 0.001652353 3 6 -0.002565269 -0.000199685 0.001649369 4 6 -0.000592962 -0.000096535 0.000109601 5 1 -0.000030468 0.000004956 -0.000002104 6 1 -0.000029764 -0.000004946 -0.000002617 7 6 0.003307211 -0.000015240 -0.002583244 8 1 0.000320394 -0.000003707 -0.000248743 9 6 0.003306610 0.000017208 -0.002584098 10 1 0.000320333 0.000003966 -0.000248899 11 1 -0.000333451 -0.000004597 0.000217135 12 1 -0.000334437 0.000004555 0.000217568 13 6 -0.001554666 -0.000017370 0.000840483 14 1 -0.000001005 0.000022535 0.000111952 15 1 -0.000130623 -0.000006973 -0.000071153 16 6 -0.001549772 0.000015355 0.000835641 17 1 0.000001109 -0.000023413 0.000112396 18 1 -0.000129631 0.000006845 -0.000073361 19 6 0.001214781 0.000005501 -0.000617285 20 6 0.001213179 -0.000004901 -0.000617242 21 8 0.000565958 -0.000000140 -0.000081043 22 8 0.000088676 -0.000006217 0.000634939 23 8 0.000082782 0.000006626 0.000636508 ------------------------------------------------------------------- Cartesian Forces: Max 0.003307211 RMS 0.000981737 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 = 0.000000061 at pt 68 Maximum DWI gradient std dev = 0.004156053 at pt 71 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 = 0.27513 NET REACTION COORDINATE UP TO THIS POINT = 4.95216 # 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 -1.028003 0.730628 1.445746 2 6 0 -1.661301 1.424732 0.481964 3 6 0 -1.659943 -1.424026 0.484915 4 6 0 -1.027141 -0.727356 1.447155 5 1 0 -0.439429 1.250905 2.196536 6 1 0 -0.437749 -1.245479 2.198793 7 6 0 0.586333 0.669587 -1.324112 8 1 0 0.073048 1.362387 -1.975924 9 6 0 0.586045 -0.669772 -1.324031 10 1 0 0.072445 -1.362411 -1.975769 11 1 0 -1.590836 -2.509892 0.464541 12 1 0 -1.593358 2.510635 0.459516 13 6 0 -2.556842 -0.781000 -0.546620 14 1 0 -2.303843 -1.166699 -1.542691 15 1 0 -3.578084 -1.144918 -0.364722 16 6 0 -2.556765 0.778755 -0.548966 17 1 0 -2.302103 1.161459 -1.545781 18 1 0 -3.578258 1.143294 -0.369833 19 6 0 1.511025 1.134539 -0.260912 20 6 0 1.510672 -1.134977 -0.260879 21 8 0 2.011577 -0.000277 0.381847 22 8 0 1.850126 2.245707 0.038660 23 8 0 1.849605 -2.246218 0.038603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346002 0.000000 3 C 2.442351 2.848761 0.000000 4 C 1.457985 2.442383 1.345992 0.000000 5 H 1.086644 2.112568 3.402140 2.195562 0.000000 6 H 2.195560 3.402148 2.112585 1.086644 2.496386 7 C 3.206543 2.980606 3.563924 3.497810 3.712827 8 H 3.649555 3.008832 4.101595 4.158715 4.205293 9 C 3.498276 3.563584 2.980880 3.207048 4.139443 10 H 4.159154 4.100549 3.009972 3.650862 4.949704 11 H 3.432275 3.935294 1.088253 2.112041 4.297573 12 H 2.112036 1.088257 3.935306 3.432290 2.436331 13 C 2.931192 2.593306 1.510621 2.513563 4.017086 14 H 3.762761 3.350762 2.142897 3.280574 4.827283 15 H 3.646694 3.315726 2.116376 3.156670 4.706502 16 C 2.513624 1.510616 2.593347 2.931317 3.499117 17 H 3.279966 2.142823 3.349750 3.761756 4.181207 18 H 3.157597 2.116481 3.316875 3.648146 4.055870 19 C 3.085853 3.271045 4.142168 3.581401 3.139565 20 C 3.583004 4.143107 3.269948 3.086103 3.941347 21 O 3.302295 3.940902 3.939257 3.301111 3.296359 22 O 3.543865 3.633268 5.097712 4.370541 3.299716 23 O 4.372905 5.098913 3.632096 3.544945 4.703852 6 7 8 9 10 6 H 0.000000 7 C 4.138488 0.000000 8 H 4.948751 1.080875 0.000000 9 C 3.713473 1.339359 2.194949 0.000000 10 H 4.207248 2.194939 2.724798 1.080878 0.000000 11 H 2.436386 4.248345 4.870208 3.365092 3.168333 12 H 4.297547 3.364793 3.166504 4.248037 4.868881 13 C 3.499084 3.547992 3.681486 3.239518 3.048550 14 H 4.181771 3.431157 3.497653 2.940442 2.423346 15 H 4.055049 4.642761 4.713100 4.299536 3.996141 16 C 4.017205 3.239110 3.048401 3.546296 3.678737 17 H 4.826075 2.938390 2.422134 3.426949 3.491889 18 H 4.708171 4.298705 3.994943 4.641026 4.710120 19 C 3.938573 1.483790 2.249658 2.289399 3.353358 20 C 3.139831 2.289393 3.353352 1.483793 2.249683 21 O 3.294088 2.321710 3.342728 2.321720 3.342753 22 O 4.699886 2.436899 2.827864 3.457578 4.498510 23 O 3.301497 3.457568 4.498501 2.436912 2.827916 11 12 13 14 15 11 H 0.000000 12 H 5.020530 0.000000 13 C 2.223664 3.574279 0.000000 14 H 2.518239 4.246929 1.097693 0.000000 15 H 2.549507 4.240468 1.099299 1.735447 0.000000 16 C 3.574272 2.223645 1.559757 2.199148 2.185762 17 H 4.245717 2.518692 2.199173 2.328160 2.888321 18 H 4.241673 2.548975 2.185738 2.887178 2.288217 19 C 4.840423 3.471289 4.505381 4.635932 5.577251 20 C 3.469291 4.841947 4.092874 4.024248 5.089825 21 O 4.391171 4.393889 4.726735 4.866953 5.754292 22 O 5.885347 3.479208 5.378185 5.603628 6.412840 23 O 3.476720 5.887173 4.680398 4.573509 5.552958 16 17 18 19 20 16 C 0.000000 17 H 1.097704 0.000000 18 H 1.099284 1.735441 0.000000 19 C 4.093468 4.023874 5.090457 0.000000 20 C 4.504377 4.632693 5.576702 2.269515 0.000000 21 O 4.726844 4.865513 5.754914 1.396960 1.396977 22 O 4.681660 4.574610 5.554236 1.199761 3.410861 23 O 5.376970 5.599930 6.412279 3.410845 1.199760 21 22 23 21 O 0.000000 22 O 2.277781 0.000000 23 O 2.277785 4.491925 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1639818 0.7658722 0.6061465 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 791.7411066931 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.12D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000230 0.000000 0.000001 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274794831. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.703824574 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.05D-01 1.12D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.51D-02 4.15D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.27D-04 2.14D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.34D-07 1.03D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.05D-09 3.72D-06. 55 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.07D-12 1.04D-07. 9 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.37D-15 3.88D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 394 with 72 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 -0.000625647 0.000079184 0.000135481 2 6 -0.002263252 0.000151195 0.001426963 3 6 -0.002256518 -0.000151249 0.001423741 4 6 -0.000621194 -0.000079565 0.000132798 5 1 -0.000034611 0.000003813 0.000000703 6 1 -0.000033825 -0.000003812 0.000000113 7 6 0.003013993 -0.000006236 -0.002297094 8 1 0.000299041 -0.000004014 -0.000225728 9 6 0.003013138 0.000008387 -0.002297695 10 1 0.000298922 0.000004273 -0.000225841 11 1 -0.000286616 -0.000001454 0.000184782 12 1 -0.000287657 0.000001357 0.000185294 13 6 -0.001467237 -0.000015680 0.000791040 14 1 -0.000018747 0.000019142 0.000100889 15 1 -0.000121665 -0.000006082 -0.000048257 16 6 -0.001461247 0.000013709 0.000785205 17 1 -0.000016348 -0.000020177 0.000101284 18 1 -0.000120533 0.000006137 -0.000050777 19 6 0.001117884 0.000008613 -0.000560483 20 6 0.001116109 -0.000007894 -0.000560452 21 8 0.000533139 -0.000000114 -0.000083448 22 8 0.000114387 -0.000014189 0.000540230 23 8 0.000108485 0.000014656 0.000541252 ------------------------------------------------------------------- Cartesian Forces: Max 0.003013993 RMS 0.000884626 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 = 0.000000075 at pt 67 Maximum DWI gradient std dev = 0.004066601 at pt 71 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 = 0.27513 NET REACTION COORDINATE UP TO THIS POINT = 5.22729 # 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 -1.031580 0.731015 1.446656 2 6 0 -1.673509 1.425488 0.489488 3 6 0 -1.672113 -1.424783 0.492419 4 6 0 -1.030692 -0.727745 1.448049 5 1 0 -0.441903 1.251179 2.196672 6 1 0 -0.440164 -1.245753 2.198888 7 6 0 0.602721 0.669404 -1.336609 8 1 0 0.092201 1.362277 -1.990688 9 6 0 0.602428 -0.669576 -1.336530 10 1 0 0.091590 -1.362283 -1.990541 11 1 0 -1.608859 -2.511083 0.475979 12 1 0 -1.611453 2.511828 0.470988 13 6 0 -2.564914 -0.781001 -0.542196 14 1 0 -2.305402 -1.165821 -1.537076 15 1 0 -3.587056 -1.145680 -0.367061 16 6 0 -2.564798 0.778743 -0.544578 17 1 0 -2.303479 1.160511 -1.540173 18 1 0 -3.587181 1.144080 -0.372352 19 6 0 1.517150 1.134437 -0.263926 20 6 0 1.516786 -1.134870 -0.263893 21 8 0 2.013840 -0.000278 0.381555 22 8 0 1.850725 2.245774 0.040824 23 8 0 1.850178 -2.246284 0.040770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345561 0.000000 3 C 2.443014 2.850273 0.000000 4 C 1.458761 2.443044 1.345552 0.000000 5 H 1.086653 2.112277 3.402744 2.196190 0.000000 6 H 2.196187 3.402751 2.112293 1.086653 2.496933 7 C 3.228203 3.014550 3.592469 3.517724 3.730117 8 H 3.671064 3.045161 4.128720 4.177798 4.222748 9 C 3.518204 3.592147 3.014785 3.228675 4.154930 10 H 4.178245 4.127685 3.046251 3.672336 4.964630 11 H 3.433171 3.937125 1.088264 2.111750 4.298509 12 H 2.111747 1.088268 3.937137 3.433186 2.436200 13 C 2.931354 2.593756 1.510622 2.513513 4.017254 14 H 3.758093 3.349797 2.141721 3.275327 4.822385 15 H 3.652671 3.317566 2.117454 3.162956 4.712711 16 C 2.513572 1.510619 2.593796 2.931475 3.499190 17 H 3.274651 2.141635 3.348702 3.756989 4.175847 18 H 3.163939 2.117570 3.318791 3.654206 4.062528 19 C 3.095943 3.291299 4.158492 3.590275 3.147390 20 C 3.591890 4.159447 3.290157 3.096149 3.947667 21 O 3.308144 3.954870 3.953195 3.306931 3.300223 22 O 3.546624 3.646147 5.107574 4.373175 3.300462 23 O 4.375541 5.108780 3.644912 3.547648 4.704657 6 7 8 9 10 6 H 0.000000 7 C 4.153934 0.000000 8 H 4.963646 1.080983 0.000000 9 C 3.730705 1.338980 2.194693 0.000000 10 H 4.224648 2.194684 2.724560 1.080985 0.000000 11 H 2.436251 4.276922 4.897037 3.400901 3.208580 12 H 4.298484 3.400661 3.206830 4.276648 4.895734 13 C 3.499157 3.573328 3.708373 3.267328 3.081007 14 H 4.176473 3.444622 3.513623 2.956679 2.447406 15 H 4.061654 4.667846 4.739509 4.326467 4.026790 16 C 4.017369 3.266870 3.080810 3.571573 3.705563 17 H 4.821060 2.954424 2.446008 3.440201 3.507660 18 H 4.714477 4.325551 4.025479 4.666027 4.736427 19 C 3.944849 1.484278 2.250355 2.289466 3.353659 20 C 3.147576 2.289462 3.353655 1.484284 2.250381 21 O 3.297885 2.322028 3.343170 2.322038 3.343194 22 O 4.700657 2.437165 2.828429 3.457544 4.498786 23 O 3.302151 3.457537 4.498780 2.437180 2.828483 11 12 13 14 15 11 H 0.000000 12 H 5.022914 0.000000 13 C 2.223490 3.574682 0.000000 14 H 2.519383 4.247233 1.097825 0.000000 15 H 2.547215 4.240601 1.099290 1.735505 0.000000 16 C 3.574676 2.223471 1.559745 2.198560 2.186304 17 H 4.245936 2.519866 2.198585 2.326336 2.888301 18 H 4.241891 2.546657 2.186278 2.887072 2.289766 19 C 4.858930 3.496493 4.517696 4.639397 5.591286 20 C 3.494428 4.860487 4.106452 4.028781 5.104896 21 O 4.408742 4.411510 4.735803 4.867801 5.765623 22 O 5.897946 3.498928 5.385085 5.603761 6.421665 23 O 3.496350 5.899797 4.688277 4.574478 5.562479 16 17 18 19 20 16 C 0.000000 17 H 1.097836 0.000000 18 H 1.099273 1.735502 0.000000 19 C 4.107016 4.028236 5.105492 0.000000 20 C 4.516638 4.635956 5.590694 2.269306 0.000000 21 O 4.735876 4.866180 5.766227 1.396755 1.396769 22 O 4.689532 4.575451 5.563746 1.199673 3.410736 23 O 5.383812 5.599866 6.421068 3.410721 1.199672 21 22 23 21 O 0.000000 22 O 2.277598 0.000000 23 O 2.277600 4.492058 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1615171 0.7605603 0.6033696 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 790.4903790059 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.17D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000236 0.000000 0.000007 Rot= 1.000000 0.000000 0.000024 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274794831. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.704407798 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.05D-01 1.12D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.63D-02 4.25D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.39D-04 2.22D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.35D-07 9.88D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.04D-09 3.49D-06. 55 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.06D-12 1.04D-07. 9 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.35D-15 3.97D-09. InvSVY: IOpt=1 It= 1 EMax= 9.99D-16 Solved reduced A of dimension 394 with 72 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 -0.000644546 0.000064137 0.000156301 2 6 -0.001980606 0.000112642 0.001222754 3 6 -0.001973936 -0.000112941 0.001219400 4 6 -0.000639623 -0.000064614 0.000153121 5 1 -0.000038056 0.000002905 0.000003282 6 1 -0.000037171 -0.000002910 0.000002596 7 6 0.002737143 0.000000685 -0.002033224 8 1 0.000277092 -0.000004247 -0.000203069 9 6 0.002736194 0.000001605 -0.002033748 10 1 0.000276942 0.000004511 -0.000203159 11 1 -0.000244492 0.000000386 0.000155454 12 1 -0.000245581 -0.000000530 0.000156043 13 6 -0.001377746 -0.000013772 0.000738975 14 1 -0.000034077 0.000015717 0.000089552 15 1 -0.000113473 -0.000005168 -0.000028215 16 6 -0.001370479 0.000011877 0.000731980 17 1 -0.000031333 -0.000016933 0.000089892 18 1 -0.000112174 0.000005431 -0.000031089 19 6 0.001025495 0.000010714 -0.000505573 20 6 0.001023607 -0.000009924 -0.000505596 21 8 0.000495186 -0.000000097 -0.000076922 22 8 0.000138765 -0.000019785 0.000450347 23 8 0.000132868 0.000020310 0.000450898 ------------------------------------------------------------------- Cartesian Forces: Max 0.002737143 RMS 0.000794677 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 = 0.000000086 at pt 67 Maximum DWI gradient std dev = 0.003965046 at pt 71 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 = 0.27512 NET REACTION COORDINATE UP TO THIS POINT = 5.50241 # 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 -1.035664 0.731366 1.447776 2 6 0 -1.685406 1.426120 0.496647 3 6 0 -1.683968 -1.425418 0.499555 4 6 0 -1.034743 -0.728100 1.449147 5 1 0 -0.444890 1.251417 2.197021 6 1 0 -0.443076 -1.245993 2.199183 7 6 0 0.619287 0.669249 -1.348933 8 1 0 0.111885 1.362175 -2.005544 9 6 0 0.618987 -0.669405 -1.348858 10 1 0 0.111261 -1.362160 -2.005404 11 1 0 -1.625950 -2.512067 0.486651 12 1 0 -1.628628 2.512812 0.481704 13 6 0 -2.573363 -0.781007 -0.537605 14 1 0 -2.308207 -1.165024 -1.531448 15 1 0 -3.596230 -1.146374 -0.368306 16 6 0 -2.573193 0.778735 -0.540034 17 1 0 -2.306049 1.159624 -1.534561 18 1 0 -3.596292 1.144818 -0.373826 19 6 0 1.523410 1.134336 -0.266945 20 6 0 1.523035 -1.134763 -0.266913 21 8 0 2.016174 -0.000278 0.381282 22 8 0 1.851504 2.245826 0.042824 23 8 0 1.850930 -2.246333 0.042773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345174 0.000000 3 C 2.443591 2.851540 0.000000 4 C 1.459467 2.443620 1.345166 0.000000 5 H 1.086663 2.112030 3.403256 2.196754 0.000000 6 H 2.196752 3.403262 2.112046 1.086663 2.497412 7 C 3.250277 3.048054 3.620707 3.538029 3.747690 8 H 3.693265 3.081445 4.155874 4.197486 4.240733 9 C 3.538529 3.620406 3.048243 3.250707 4.170689 10 H 4.197945 4.154850 3.082477 3.694493 4.980006 11 H 3.433957 3.938648 1.088274 2.111508 4.299312 12 H 2.111505 1.088277 3.938659 3.433971 2.436117 13 C 2.931472 2.594138 1.510626 2.513431 4.017378 14 H 3.753856 3.348892 2.140666 3.270559 4.817948 15 H 3.657945 3.319204 2.118442 3.168486 4.718183 16 C 2.513489 1.510623 2.594178 2.931590 3.499225 17 H 3.269804 2.140566 3.347694 3.752630 4.170976 18 H 3.169541 2.118570 3.320526 3.659588 4.068409 19 C 3.106689 3.311301 4.174583 3.599693 3.155795 20 C 3.601324 4.175553 3.310109 3.106841 3.954435 21 O 3.314579 3.968579 3.966871 3.313330 3.304616 22 O 3.550101 3.658908 5.117245 4.376345 3.301944 23 O 4.378716 5.118456 3.657602 3.551060 4.705936 6 7 8 9 10 6 H 0.000000 7 C 4.169639 0.000000 8 H 4.978981 1.081084 0.000000 9 C 3.748203 1.338653 2.194472 0.000000 10 H 4.242562 2.194463 2.724336 1.081087 0.000000 11 H 2.436165 4.304791 4.923501 3.435730 3.248157 12 H 4.299288 3.435561 3.246498 4.304560 4.922228 13 C 3.499192 3.599237 3.736125 3.295707 3.114382 14 H 4.171675 3.459493 3.531055 2.974465 2.473322 15 H 4.067469 4.693474 4.766916 4.353968 4.058589 16 C 4.017490 3.295184 3.114124 3.597404 3.733234 17 H 4.816482 2.971955 2.471691 3.454804 3.524837 18 H 4.720076 4.352942 4.057133 4.691553 4.763710 19 C 3.951560 1.484736 2.251009 2.289541 3.353938 20 C 3.155882 2.289538 3.353936 1.484744 2.251036 21 O 3.302193 2.322327 3.343581 2.322336 3.343604 22 O 4.701891 2.437405 2.828944 3.457520 4.499028 23 O 3.303521 3.457515 4.499024 2.437421 2.828999 11 12 13 14 15 11 H 0.000000 12 H 5.024883 0.000000 13 C 2.223345 3.575019 0.000000 14 H 2.520460 4.247480 1.097952 0.000000 15 H 2.545206 4.240710 1.099279 1.735584 0.000000 16 C 3.575015 2.223325 1.559744 2.198026 2.186811 17 H 4.246074 2.520980 2.198050 2.324651 2.888312 18 H 4.242108 2.544610 2.186781 2.886974 2.291199 19 C 4.876745 3.520798 4.530491 4.644063 5.605590 20 C 3.518654 4.878341 4.120545 4.034647 5.120282 21 O 4.425523 4.428351 4.745286 4.869850 5.777067 22 O 5.909925 3.517843 5.392408 5.604947 6.430697 23 O 3.515158 5.911806 4.696636 4.576660 5.572293 16 17 18 19 20 16 C 0.000000 17 H 1.097964 0.000000 18 H 1.099260 1.735583 0.000000 19 C 4.121067 4.033888 5.120829 0.000000 20 C 4.529366 4.640370 5.604947 2.269100 0.000000 21 O 4.745311 4.868002 5.777648 1.396555 1.396567 22 O 4.697875 4.577470 5.573536 1.199588 3.410603 23 O 5.391064 5.600804 6.430061 3.410590 1.199587 21 22 23 21 O 0.000000 22 O 2.277422 0.000000 23 O 2.277424 4.492159 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1591327 0.7551774 0.6005267 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 789.2347405158 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.22D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000245 0.000000 0.000015 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274794831. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.704930743 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.05D-01 1.12D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.75D-02 4.34D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.52D-04 2.30D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.37D-07 9.61D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.04D-09 3.55D-06. 55 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.06D-12 1.03D-07. 9 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.32D-15 4.04D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 394 with 72 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 -0.000652188 0.000050945 0.000171677 2 6 -0.001727117 0.000083608 0.001041432 3 6 -0.001720530 -0.000084107 0.001037981 4 6 -0.000646775 -0.000051509 0.000168032 5 1 -0.000040529 0.000002162 0.000005381 6 1 -0.000039533 -0.000002169 0.000004592 7 6 0.002477819 0.000005333 -0.001792588 8 1 0.000255574 -0.000004505 -0.000181674 9 6 0.002476860 -0.000002923 -0.001793135 10 1 0.000255402 0.000004773 -0.000181752 11 1 -0.000207230 0.000001268 0.000129387 12 1 -0.000208356 -0.000001457 0.000130044 13 6 -0.001288824 -0.000011945 0.000686613 14 1 -0.000046494 0.000012553 0.000078648 15 1 -0.000106021 -0.000004286 -0.000011100 16 6 -0.001280090 0.000010154 0.000678260 17 1 -0.000043344 -0.000013978 0.000078920 18 1 -0.000104531 0.000004779 -0.000014387 19 6 0.000938242 0.000012110 -0.000453653 20 6 0.000936305 -0.000011274 -0.000453778 21 8 0.000453429 -0.000000094 -0.000064392 22 8 0.000161902 -0.000023524 0.000367674 23 8 0.000156028 0.000024087 0.000367820 ------------------------------------------------------------------- Cartesian Forces: Max 0.002477819 RMS 0.000712421 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 = 0.000000096 at pt 67 Maximum DWI gradient std dev = 0.003871487 at pt 71 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 = 0.27512 NET REACTION COORDINATE UP TO THIS POINT = 5.77753 # 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 -1.040245 0.731683 1.449099 2 6 0 -1.696988 1.426648 0.503433 3 6 0 -1.695503 -1.425952 0.506314 4 6 0 -1.039283 -0.728421 1.450443 5 1 0 -0.448378 1.251622 2.197576 6 1 0 -0.446471 -1.246198 2.199670 7 6 0 0.636007 0.669117 -1.361062 8 1 0 0.132047 1.362080 -2.020437 9 6 0 0.635699 -0.669255 -1.360991 10 1 0 0.131408 -1.362041 -2.020304 11 1 0 -1.642098 -2.512879 0.496531 12 1 0 -1.644873 2.513622 0.491638 13 6 0 -2.582186 -0.781020 -0.532856 14 1 0 -2.312295 -1.164318 -1.525837 15 1 0 -3.605623 -1.146989 -0.368435 16 6 0 -2.581946 0.778733 -0.535348 17 1 0 -2.309837 1.158801 -1.528978 18 1 0 -3.605601 1.145504 -0.374248 19 6 0 1.529800 1.134237 -0.269958 20 6 0 1.529411 -1.134658 -0.269927 21 8 0 2.018552 -0.000279 0.381061 22 8 0 1.852493 2.245863 0.044641 23 8 0 1.851887 -2.246368 0.044589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344832 0.000000 3 C 2.444094 2.852601 0.000000 4 C 1.460105 2.444121 1.344824 0.000000 5 H 1.086674 2.111819 3.403687 2.197259 0.000000 6 H 2.197257 3.403692 2.111835 1.086674 2.497821 7 C 3.272727 3.081081 3.648609 3.558689 3.765515 8 H 3.716093 3.117604 4.183005 4.217726 4.259193 9 C 3.559217 3.648331 3.081221 3.273107 4.186692 10 H 4.218199 4.181993 3.118571 3.717267 4.995787 11 H 3.434646 3.939915 1.088282 2.111308 4.299998 12 H 2.111305 1.088286 3.939926 3.434660 2.436076 13 C 2.931553 2.594469 1.510635 2.513323 4.017465 14 H 3.750090 3.348080 2.139748 3.266313 4.814016 15 H 3.662513 3.320640 2.119331 3.173265 4.722916 16 C 2.513381 1.510632 2.594508 2.931669 3.499229 17 H 3.265462 2.139631 3.346755 3.748715 4.166635 18 H 3.174413 2.119474 3.322085 3.664298 4.073524 19 C 3.118067 3.331036 4.190435 3.609635 3.164757 20 C 3.611289 4.191423 3.329786 3.118155 3.961634 21 O 3.321553 3.982001 3.980256 3.320260 3.309490 22 O 3.554318 3.671569 5.126757 4.380070 3.304187 23 O 4.382450 5.127973 3.670184 3.555201 4.707707 6 7 8 9 10 6 H 0.000000 7 C 4.185570 0.000000 8 H 4.994707 1.081179 0.000000 9 C 3.765935 1.338372 2.194278 0.000000 10 H 4.260932 2.194270 2.724121 1.081182 0.000000 11 H 2.436121 4.331917 4.949547 3.469538 3.286975 12 H 4.299975 3.469454 3.285424 4.331737 4.948311 13 C 3.499195 3.625685 3.764683 3.324619 3.148599 14 H 4.167421 3.475790 3.549947 2.993816 2.501055 15 H 4.072498 4.719637 4.795280 4.382033 4.091493 16 C 4.017576 3.324010 3.148260 3.623755 3.761688 17 H 4.812376 2.990984 2.499130 3.470762 3.543405 18 H 4.724976 4.380866 4.089848 4.717589 4.791922 19 C 3.958684 1.485164 2.251623 2.289619 3.354194 20 C 3.164721 2.289618 3.354193 1.485174 2.251652 21 O 3.306961 2.322609 3.343967 2.322618 3.343989 22 O 4.703602 2.437615 2.829409 3.457499 4.499233 23 O 3.305626 3.457495 4.499231 2.437633 2.829464 11 12 13 14 15 11 H 0.000000 12 H 5.026503 0.000000 13 C 2.223227 3.575306 0.000000 14 H 2.521458 4.247693 1.098075 0.000000 15 H 2.543472 4.240795 1.099268 1.735678 0.000000 16 C 3.575303 2.223206 1.559755 2.197550 2.187277 17 H 4.246150 2.522025 2.197576 2.323122 2.888354 18 H 4.242330 2.542825 2.187243 2.886880 2.292501 19 C 4.893863 3.544190 4.543761 4.649977 5.620166 20 C 3.541951 4.895508 4.135145 4.041892 5.135994 21 O 4.441491 4.444390 4.755165 4.873138 5.788612 22 O 5.921317 3.535967 5.400176 5.607244 6.439962 23 O 3.533159 5.923233 4.705496 4.580118 5.582440 16 17 18 19 20 16 C 0.000000 17 H 1.098088 0.000000 18 H 1.099247 1.735680 0.000000 19 C 4.135610 4.040860 5.136473 0.000000 20 C 4.542551 4.645964 5.619464 2.268895 0.000000 21 O 4.755128 4.871002 5.789163 1.396363 1.396373 22 O 4.706708 4.580717 5.583641 1.199506 3.410463 23 O 5.398744 5.602788 6.439286 3.410451 1.199505 21 22 23 21 O 0.000000 22 O 2.277259 0.000000 23 O 2.277259 4.492232 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1568293 0.7497314 0.5976187 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 787.9749588873 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.27D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000255 0.000000 0.000023 Rot= 1.000000 0.000000 0.000019 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274794831. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.705399106 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.05D-01 1.12D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.86D-02 4.42D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.66D-04 2.37D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.39D-07 9.77D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.03D-09 3.60D-06. 55 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.05D-12 1.02D-07. 8 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.31D-15 4.11D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 393 with 72 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 -0.000647238 0.000039761 0.000179948 2 6 -0.001505551 0.000062802 0.000884393 3 6 -0.001498939 -0.000063458 0.000880771 4 6 -0.000641324 -0.000040424 0.000175888 5 1 -0.000041724 0.000001543 0.000006757 6 1 -0.000040613 -0.000001550 0.000005860 7 6 0.002237592 0.000007885 -0.001576001 8 1 0.000235060 -0.000004828 -0.000161852 9 6 0.002236555 -0.000005361 -0.001576537 10 1 0.000234865 0.000005097 -0.000161920 11 1 -0.000174976 0.000001465 0.000106836 12 1 -0.000176134 -0.000001694 0.000107554 13 6 -0.001202300 -0.000010318 0.000635946 14 1 -0.000055564 0.000009869 0.000068775 15 1 -0.000099160 -0.000003475 0.000002862 16 6 -0.001191921 0.000008644 0.000626048 17 1 -0.000051957 -0.000011520 0.000068965 18 1 -0.000097467 0.000004219 -0.000000907 19 6 0.000856408 0.000012962 -0.000405689 20 6 0.000854442 -0.000012100 -0.000405928 21 8 0.000409105 -0.000000103 -0.000048742 22 8 0.000183338 -0.000025854 0.000293599 23 8 0.000177505 0.000026437 0.000293374 ------------------------------------------------------------------- Cartesian Forces: Max 0.002237592 RMS 0.000638212 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 = 0.000000103 at pt 67 Maximum DWI gradient std dev = 0.003803773 at pt 71 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 = 0.27512 NET REACTION COORDINATE UP TO THIS POINT = 6.05266 # 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 -1.045281 0.731969 1.450599 2 6 0 -1.708272 1.427096 0.509858 3 6 0 -1.706735 -1.426407 0.512708 4 6 0 -1.044270 -0.728713 1.451909 5 1 0 -0.452312 1.251791 2.198300 6 1 0 -0.450289 -1.246369 2.200310 7 6 0 0.652847 0.669004 -1.372974 8 1 0 0.152633 1.361988 -2.035321 9 6 0 0.652530 -0.669122 -1.372908 10 1 0 0.151975 -1.361921 -2.035195 11 1 0 -1.657335 -2.513552 0.505633 12 1 0 -1.660222 2.514291 0.500809 13 6 0 -2.591376 -0.781041 -0.527954 14 1 0 -2.317632 -1.163702 -1.520256 15 1 0 -3.615245 -1.147523 -0.367480 16 6 0 -2.591042 0.778737 -0.530529 17 1 0 -2.314790 1.158034 -1.523442 18 1 0 -3.615115 1.146142 -0.373667 19 6 0 1.536307 1.134140 -0.272954 20 6 0 1.535902 -1.134552 -0.272925 21 8 0 2.020938 -0.000280 0.380917 22 8 0 1.853714 2.245888 0.046254 23 8 0 1.853074 -2.246390 0.046200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344527 0.000000 3 C 2.444534 2.853505 0.000000 4 C 1.460683 2.444560 1.344520 0.000000 5 H 1.086685 2.111636 3.404048 2.197706 0.000000 6 H 2.197704 3.404051 2.111651 1.086685 2.498161 7 C 3.295477 3.113622 3.676162 3.579635 3.783519 8 H 3.739461 3.153593 4.210089 4.238441 4.278043 9 C 3.580197 3.675911 3.113704 3.295796 4.202869 10 H 4.238933 4.209089 3.154484 3.740567 5.011899 11 H 3.435255 3.940980 1.088290 2.111146 4.300583 12 H 2.111144 1.088294 3.940991 3.435268 2.436069 13 C 2.931601 2.594763 1.510651 2.513192 4.017520 14 H 3.746788 3.347375 2.138960 3.262580 4.810580 15 H 3.666417 3.321886 2.120122 3.177340 4.726952 16 C 2.513252 1.510648 2.594803 2.931718 3.499208 17 H 3.261611 2.138824 3.345889 3.745230 4.162809 18 H 3.178605 2.120283 3.323490 3.668385 4.077928 19 C 3.130012 3.350509 4.206065 3.620048 3.174200 20 C 3.621732 4.207072 3.349192 3.130023 3.969204 21 O 3.328980 3.995127 3.993339 3.327633 3.314744 22 O 3.559257 3.684168 5.136158 4.384339 3.307157 23 O 4.386733 5.137380 3.682695 3.560051 4.709948 6 7 8 9 10 6 H 0.000000 7 C 4.201657 0.000000 8 H 5.010750 1.081269 0.000000 9 C 3.783821 1.338126 2.194105 0.000000 10 H 4.279669 2.194098 2.723910 1.081272 0.000000 11 H 2.436112 4.358299 4.975163 3.502330 3.325006 12 H 4.300559 3.502347 3.323583 4.358182 4.973972 13 C 3.499172 3.652625 3.793984 3.354012 3.183578 14 H 4.163701 3.493458 3.570240 3.014661 2.530496 15 H 4.076795 4.746303 4.824546 4.410630 4.125431 16 C 4.017631 3.353293 3.183134 3.650569 3.790855 17 H 4.808725 3.011421 2.528201 3.488000 3.563284 18 H 4.729227 4.409282 4.123544 4.744097 4.820998 19 C 3.966159 1.485563 2.252200 2.289697 3.354428 20 C 3.174011 2.289697 3.354428 1.485575 2.252231 21 O 3.312083 2.322876 3.344330 2.322885 3.344352 22 O 4.705767 2.437797 2.829825 3.457477 4.499404 23 O 3.308430 3.457474 4.499403 2.437817 2.829881 11 12 13 14 15 11 H 0.000000 12 H 5.027847 0.000000 13 C 2.223135 3.575558 0.000000 14 H 2.522363 4.247884 1.098193 0.000000 15 H 2.542002 4.240863 1.099258 1.735786 0.000000 16 C 3.575557 2.223113 1.559780 2.197130 2.187704 17 H 4.246167 2.522991 2.197158 2.321739 2.888429 18 H 4.242574 2.541288 2.187665 2.886781 2.293673 19 C 4.910316 3.566697 4.557489 4.657111 5.635016 20 C 3.564345 4.912019 4.150233 4.050482 5.152031 21 O 4.456657 4.459640 4.765405 4.877623 5.800244 22 O 5.932181 3.553366 5.408405 5.610649 6.449490 23 O 3.550413 5.934139 4.714874 4.584843 5.592956 16 17 18 19 20 16 C 0.000000 17 H 1.098206 0.000000 18 H 1.099235 1.735790 0.000000 19 C 4.150622 4.049104 5.152420 0.000000 20 C 4.556172 4.652695 5.634242 2.268692 0.000000 21 O 4.765288 4.875122 5.800757 1.396181 1.396189 22 O 4.716044 4.585172 5.594092 1.199427 3.410316 23 O 5.406864 5.605798 6.448771 3.410305 1.199426 21 22 23 21 O 0.000000 22 O 2.277110 0.000000 23 O 2.277109 4.492278 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1546106 0.7442340 0.5946488 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 786.7128563852 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.32D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000266 0.000000 0.000030 Rot= 1.000000 0.000000 0.000016 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274794831. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.705818625 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.05D-01 1.12D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.97D-02 4.49D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.79D-04 2.43D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.40D-07 1.00D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.03D-09 3.63D-06. 54 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.05D-12 1.01D-07. 9 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.33D-15 4.10D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 393 with 72 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 -0.000629718 0.000030725 0.000180603 2 6 -0.001316462 0.000048163 0.000751630 3 6 -0.001309610 -0.000048938 0.000747680 4 6 -0.000623255 -0.000031503 0.000176129 5 1 -0.000041529 0.000001043 0.000007314 6 1 -0.000040296 -0.000001050 0.000006303 7 6 0.002017181 0.000009066 -0.001383014 8 1 0.000215769 -0.000005184 -0.000143550 9 6 0.002015883 -0.000006432 -0.001383414 10 1 0.000215535 0.000005454 -0.000143602 11 1 -0.000147791 0.000001243 0.000087954 12 1 -0.000148990 -0.000001505 0.000088737 13 6 -0.001118901 -0.000008871 0.000587970 14 1 -0.000061251 0.000007737 0.000060228 15 1 -0.000092694 -0.000002759 0.000013512 16 6 -0.001106738 0.000007312 0.000576400 17 1 -0.000057155 -0.000009617 0.000060320 18 1 -0.000090798 0.000003767 0.000009198 19 6 0.000780142 0.000013369 -0.000362254 20 6 0.000778098 -0.000012487 -0.000362566 21 8 0.000363798 -0.000000120 -0.000032417 22 8 0.000202286 -0.000027071 0.000228710 23 8 0.000196497 0.000027656 0.000228129 ------------------------------------------------------------------- Cartesian Forces: Max 0.002017181 RMS 0.000571885 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 = 0.000000102 at pt 68 Maximum DWI gradient std dev = 0.003797200 at pt 71 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 = 0.27513 NET REACTION COORDINATE UP TO THIS POINT = 6.32779 # 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 -1.050705 0.732227 1.452234 2 6 0 -1.719302 1.427485 0.515958 3 6 0 -1.717703 -1.426804 0.518769 4 6 0 -1.049633 -0.728979 1.453502 5 1 0 -0.456603 1.251927 2.199138 6 1 0 -0.454437 -1.246508 2.201041 7 6 0 0.669768 0.668908 -1.384648 8 1 0 0.173584 1.361899 -2.050148 9 6 0 0.669437 -0.669002 -1.384584 10 1 0 0.172898 -1.361800 -2.050025 11 1 0 -1.671752 -2.514120 0.514018 12 1 0 -1.674771 2.514854 0.509278 13 6 0 -2.600915 -0.781068 -0.522908 14 1 0 -2.324119 -1.163166 -1.514703 15 1 0 -3.625102 -1.147978 -0.365529 16 6 0 -2.600461 0.778746 -0.525589 17 1 0 -2.320791 1.157306 -1.517951 18 1 0 -3.624834 1.146742 -0.372192 19 6 0 1.542915 1.134044 -0.275928 20 6 0 1.542492 -1.134447 -0.275901 21 8 0 2.023304 -0.000280 0.380869 22 8 0 1.855189 2.245901 0.047651 23 8 0 1.854511 -2.246400 0.047592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344254 0.000000 3 C 2.444925 2.854291 0.000000 4 C 1.461207 2.444950 1.344248 0.000000 5 H 1.086697 2.111474 3.404352 2.198100 0.000000 6 H 2.198099 3.404354 2.111489 1.086697 2.498436 7 C 3.318423 3.145695 3.703380 3.600766 3.801597 8 H 3.763250 3.189391 4.237118 4.259529 4.297169 9 C 3.601370 3.703160 3.145705 3.318664 4.219123 10 H 4.260043 4.236130 3.190188 3.764272 5.028243 11 H 3.435800 3.941892 1.088297 2.111017 4.301084 12 H 2.111014 1.088301 3.941903 3.435812 2.436091 13 C 2.931621 2.595032 1.510672 2.513043 4.017546 14 H 3.743903 3.346768 2.138283 3.259305 4.807588 15 H 3.669735 3.322966 2.120826 3.180798 4.730375 16 C 2.513105 1.510670 2.595072 2.931741 3.499166 17 H 3.258191 2.138123 3.345082 3.742118 4.159435 18 H 3.182215 2.121008 3.324771 3.671940 4.081725 19 C 3.142430 3.369756 4.221506 3.630852 3.184010 20 C 3.632573 4.222539 3.368359 3.142348 3.977057 21 O 3.336753 4.007975 4.006135 3.335339 3.320251 22 O 3.564867 3.696769 5.145509 4.389113 3.310780 23 O 4.391527 5.146740 3.695193 3.565557 4.712609 6 7 8 9 10 6 H 0.000000 7 C 4.217798 0.000000 8 H 5.027007 1.081354 0.000000 9 C 3.801752 1.337910 2.193947 0.000000 10 H 4.298651 2.193942 2.723700 1.081357 0.000000 11 H 2.436133 4.383984 5.000374 3.534165 3.362274 12 H 4.301060 3.534307 3.361009 4.383943 4.999235 13 C 3.499128 3.679999 3.823953 3.383822 3.219219 14 H 4.160457 3.512374 3.591821 3.036858 2.561468 15 H 4.080455 4.773425 4.854631 4.439703 4.160294 16 C 4.017659 3.382964 3.218644 3.677783 3.820650 17 H 4.805466 3.033108 2.558710 3.506373 3.584339 18 H 4.732926 4.438129 4.158101 4.771020 4.850843 19 C 3.973891 1.485933 2.252742 2.289772 3.354639 20 C 3.183634 2.289772 3.354640 1.485948 2.252774 21 O 3.317425 2.323128 3.344674 2.323137 3.344695 22 O 4.708330 2.437952 2.830197 3.457450 4.499539 23 O 3.311852 3.457448 4.499539 2.437973 2.830253 11 12 13 14 15 11 H 0.000000 12 H 5.028977 0.000000 13 C 2.223067 3.575787 0.000000 14 H 2.523166 4.248056 1.098304 0.000000 15 H 2.540773 4.240922 1.099250 1.735911 0.000000 16 C 3.575787 2.223044 1.559817 2.196755 2.188098 17 H 4.246119 2.523873 2.196788 2.320477 2.888536 18 H 4.242854 2.539973 2.188053 2.886671 2.294730 19 C 4.926175 3.588410 4.571650 4.665371 5.650138 20 C 3.585921 4.927949 4.165778 4.060312 5.168389 21 O 4.471080 4.474164 4.775965 4.883194 5.811955 22 O 5.942610 3.570161 5.417097 5.615096 6.459313 23 O 3.567037 5.944620 4.724773 4.590763 5.603870 16 17 18 19 20 16 C 0.000000 17 H 1.098319 0.000000 18 H 1.099223 1.735916 0.000000 19 C 4.166070 4.058496 5.168661 0.000000 20 C 4.570198 4.660448 5.649279 2.268491 0.000000 21 O 4.775747 4.880234 5.812420 1.396011 1.396016 22 O 4.725882 4.590747 5.604914 1.199352 3.410164 23 O 5.415424 5.609749 6.458548 3.410154 1.199351 21 22 23 21 O 0.000000 22 O 2.276977 0.000000 23 O 2.276975 4.492300 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1524818 0.7386986 0.5916210 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 785.4509155126 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.37D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000276 0.000000 0.000036 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274794831. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.706194633 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.06D-01 1.13D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 4.06D-02 4.55D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.92D-04 2.49D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.41D-07 1.03D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.02D-09 3.64D-06. 54 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.04D-12 1.01D-07. 8 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.34D-15 4.24D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 392 with 72 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 -0.000601313 0.000023745 0.000174206 2 6 -0.001157519 0.000037588 0.000641385 3 6 -0.001150155 -0.000038451 0.000636929 4 6 -0.000594193 -0.000024640 0.000169242 5 1 -0.000040108 0.000000663 0.000007133 6 1 -0.000038743 -0.000000667 0.000005992 7 6 0.001815610 0.000009701 -0.001211567 8 1 0.000197592 -0.000005531 -0.000126549 9 6 0.001813847 -0.000006955 -0.001211698 10 1 0.000197311 0.000005802 -0.000126578 11 1 -0.000125430 0.000000858 0.000072610 12 1 -0.000126696 -0.000001147 0.000073478 13 6 -0.001038186 -0.000007516 0.000542366 14 1 -0.000063927 0.000006073 0.000052957 15 1 -0.000086425 -0.000002142 0.000020932 16 6 -0.001024163 0.000006045 0.000529072 17 1 -0.000059318 -0.000008175 0.000052936 18 1 -0.000084337 0.000003413 0.000016031 19 6 0.000709306 0.000013394 -0.000323206 20 6 0.000707089 -0.000012487 -0.000323522 21 8 0.000319543 -0.000000139 -0.000017271 22 8 0.000217995 -0.000027345 0.000173018 23 8 0.000212221 0.000027913 0.000172104 ------------------------------------------------------------------- Cartesian Forces: Max 0.001815610 RMS 0.000512652 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 = 0.000000092 at pt 68 Maximum DWI gradient std dev = 0.003881328 at pt 71 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 = 0.27513 NET REACTION COORDINATE UP TO THIS POINT = 6.60292 # 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 -1.056440 0.732460 1.453954 2 6 0 -1.730143 1.427828 0.521782 3 6 0 -1.728469 -1.427158 0.524545 4 6 0 -1.055294 -0.729221 1.455169 5 1 0 -0.461160 1.252035 2.200024 6 1 0 -0.458815 -1.246618 2.201794 7 6 0 0.686734 0.668826 -1.396063 8 1 0 0.194828 1.361815 -2.064860 9 6 0 0.686384 -0.668891 -1.396000 10 1 0 0.194104 -1.361679 -2.064736 11 1 0 -1.685485 -2.514609 0.521783 12 1 0 -1.688663 2.515335 0.517150 13 6 0 -2.610781 -0.781101 -0.517729 14 1 0 -2.331613 -1.162700 -1.509168 15 1 0 -3.635195 -1.148362 -0.362716 16 6 0 -2.610175 0.778760 -0.520547 17 1 0 -2.327675 1.156600 -1.512500 18 1 0 -3.634752 1.147318 -0.369977 19 6 0 1.549615 1.133950 -0.278874 20 6 0 1.549168 -1.134344 -0.278850 21 8 0 2.025628 -0.000282 0.380923 22 8 0 1.856932 2.245903 0.048825 23 8 0 1.856211 -2.246398 0.048758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344008 0.000000 3 C 2.445276 2.854988 0.000000 4 C 1.461683 2.445301 1.344002 0.000000 5 H 1.086709 2.111331 3.404610 2.198449 0.000000 6 H 2.198448 3.404612 2.111345 1.086709 2.498655 7 C 3.341452 3.177343 3.730293 3.621978 3.819638 8 H 3.787323 3.224994 4.264089 4.280870 4.316435 9 C 3.622632 3.730110 3.177259 3.341594 4.235351 10 H 4.281408 4.263115 3.225670 3.788236 5.044705 11 H 3.436292 3.942690 1.088304 2.110915 4.301519 12 H 2.110912 1.088308 3.942700 3.436304 2.436135 13 C 2.931616 2.595278 1.510695 2.512879 4.017547 14 H 3.741362 3.346245 2.137688 3.256408 4.804960 15 H 3.672569 3.323900 2.121454 3.183752 4.733291 16 C 2.512944 1.510693 2.595322 2.931743 3.499108 17 H 3.255117 2.137502 3.344310 3.739297 4.156419 18 H 3.185361 2.121663 3.325961 3.675074 4.085041 19 C 3.155219 3.388838 4.236813 3.641958 3.194071 20 C 3.643729 4.237879 3.387342 3.155022 3.985101 21 O 3.344765 4.020592 4.018687 3.343268 3.325889 22 O 3.571083 3.709453 5.154879 4.394340 3.314963 23 O 4.396784 5.156125 3.707756 3.571649 4.715632 6 7 8 9 10 6 H 0.000000 7 C 4.233886 0.000000 8 H 5.043363 1.081432 0.000000 9 C 3.819604 1.337717 2.193802 0.000000 10 H 4.317734 2.193799 2.723493 1.081435 0.000000 11 H 2.436177 4.409060 5.025232 3.565155 3.398850 12 H 4.301493 3.565458 3.397782 4.409114 5.024160 13 C 3.499067 3.707743 3.854496 3.413978 3.255408 14 H 4.157602 3.532378 3.614536 3.060222 2.593741 15 H 4.083597 4.800942 4.885423 4.469185 4.195939 16 C 4.017667 3.412949 3.254673 3.705322 3.850971 17 H 4.802508 3.055837 2.590412 3.525697 3.606392 18 H 4.736192 4.467331 4.193366 4.798287 4.881333 19 C 3.981785 1.486276 2.253246 2.289841 3.354829 20 C 3.193461 2.289843 3.354829 1.486293 2.253280 21 O 3.322858 2.323365 3.344995 2.323375 3.345016 22 O 4.711227 2.438081 2.830524 3.457416 4.499642 23 O 3.315791 3.457415 4.499642 2.438104 2.830581 11 12 13 14 15 11 H 0.000000 12 H 5.029947 0.000000 13 C 2.223018 3.575998 0.000000 14 H 2.523866 4.248210 1.098410 0.000000 15 H 2.539752 4.240970 1.099243 1.736054 0.000000 16 C 3.576000 2.222991 1.559863 2.196414 2.188464 17 H 4.245997 2.524673 2.196453 2.319306 2.888679 18 H 4.243181 2.538844 2.188412 2.886539 2.295691 19 C 4.941549 3.609477 4.586214 4.674629 5.665530 20 C 3.606817 4.943412 4.181748 4.071234 5.185060 21 O 4.484868 4.488078 4.786809 4.889705 5.823745 22 O 5.952720 3.586526 5.426250 5.620482 6.469456 23 O 3.583197 5.954798 4.735189 4.597761 5.615206 16 17 18 19 20 16 C 0.000000 17 H 1.098427 0.000000 18 H 1.099211 1.736058 0.000000 19 C 4.181915 4.068872 5.185184 0.000000 20 C 4.584595 4.669071 5.664566 2.268294 0.000000 21 O 4.786462 4.886172 5.824152 1.395852 1.395855 22 O 4.736215 4.597309 5.616127 1.199279 3.410008 23 O 5.424416 5.614519 6.468642 3.409999 1.199278 21 22 23 21 O 0.000000 22 O 2.276860 0.000000 23 O 2.276856 4.492301 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1504486 0.7331375 0.5885395 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 784.1916001092 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.41D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000284 0.000000 0.000041 Rot= 1.000000 0.000000 0.000007 0.000001 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274794831. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.706531682 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.06D-01 1.13D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 4.15D-02 4.61D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.06D-04 2.54D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.42D-07 1.02D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.02D-09 3.63D-06. 54 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.04D-12 1.01D-07. 9 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.33D-15 4.29D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 393 with 72 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 -0.000564931 0.000018534 0.000162166 2 6 -0.001023973 0.000029543 0.000550423 3 6 -0.001015796 -0.000030461 0.000545286 4 6 -0.000556983 -0.000019513 0.000156581 5 1 -0.000037835 0.000000392 0.000006424 6 1 -0.000036317 -0.000000387 0.000005128 7 6 0.001630148 0.000010296 -0.001058414 8 1 0.000180420 -0.000005844 -0.000110659 9 6 0.001627814 -0.000007434 -0.001058221 10 1 0.000180100 0.000006119 -0.000110664 11 1 -0.000107316 0.000000493 0.000060397 12 1 -0.000108692 -0.000000807 0.000061378 13 6 -0.000959047 -0.000006213 0.000497892 14 1 -0.000064272 0.000004726 0.000046756 15 1 -0.000080200 -0.000001606 0.000025450 16 6 -0.000943115 0.000004771 0.000482841 17 1 -0.000059087 -0.000007052 0.000046602 18 1 -0.000077934 0.000003130 0.000019930 19 6 0.000643503 0.000013094 -0.000287852 20 6 0.000641022 -0.000012152 -0.000288111 21 8 0.000278453 -0.000000160 -0.000004555 22 8 0.000229937 -0.000026828 0.000126209 23 8 0.000224100 0.000027359 0.000125012 ------------------------------------------------------------------- Cartesian Forces: Max 0.001630148 RMS 0.000459280 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 = 0.000000076 at pt 68 Maximum DWI gradient std dev = 0.004084642 at pt 71 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 = 0.27514 NET REACTION COORDINATE UP TO THIS POINT = 6.87805 # 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 -1.062422 0.732672 1.455712 2 6 0 -1.740870 1.428136 0.527383 3 6 0 -1.739102 -1.427478 0.530084 4 6 0 -1.061182 -0.729445 1.456861 5 1 0 -0.465911 1.252120 2.200905 6 1 0 -0.463342 -1.246707 2.202508 7 6 0 0.703713 0.668755 -1.407201 8 1 0 0.216300 1.361739 -2.079400 9 6 0 0.703335 -0.668787 -1.407135 10 1 0 0.215525 -1.361560 -2.079270 11 1 0 -1.698700 -2.515037 0.529042 12 1 0 -1.702075 2.515754 0.524547 13 6 0 -2.620947 -0.781136 -0.512439 14 1 0 -2.339966 -1.162297 -1.503646 15 1 0 -3.645520 -1.148678 -0.359190 16 6 0 -2.620149 0.778774 -0.515429 17 1 0 -2.335261 1.155899 -1.507087 18 1 0 -3.644859 1.147882 -0.367204 19 6 0 1.556399 1.133859 -0.281787 20 6 0 1.555923 -1.134242 -0.281765 21 8 0 2.027906 -0.000284 0.381081 22 8 0 1.858956 2.245895 0.049777 23 8 0 1.858186 -2.246387 0.049700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343784 0.000000 3 C 2.445594 2.855616 0.000000 4 C 1.462118 2.445620 1.343779 0.000000 5 H 1.086721 2.111202 3.404835 2.198760 0.000000 6 H 2.198760 3.404836 2.111218 1.086721 2.498829 7 C 3.364460 3.208623 3.756942 3.643167 3.837546 8 H 3.811545 3.260406 4.291007 4.302343 4.335716 9 C 3.643883 3.756806 3.208415 3.364472 4.251467 10 H 4.302912 4.290049 3.260926 3.812318 5.061183 11 H 3.436741 3.943399 1.088310 2.110834 4.301903 12 H 2.110831 1.088314 3.943410 3.436753 2.436195 13 C 2.931593 2.595505 1.510716 2.512704 4.017529 14 H 3.739094 3.345794 2.137152 3.253806 4.802622 15 H 3.675017 3.324706 2.122020 3.186315 4.735803 16 C 2.512775 1.510715 2.595552 2.931729 3.499038 17 H 3.252294 2.136933 3.343547 3.736681 4.153664 18 H 3.188166 2.122263 3.327088 3.677901 4.088001 19 C 3.168292 3.407835 4.252047 3.653290 3.204292 20 C 3.655123 4.253157 3.406211 3.167952 3.993268 21 O 3.352936 4.033046 4.031058 3.351334 3.331576 22 O 3.577841 3.722310 5.164338 4.399970 3.319631 23 O 4.402456 5.165608 3.720465 3.578257 4.718969 6 7 8 9 10 6 H 0.000000 7 C 4.249825 0.000000 8 H 5.059708 1.081503 0.000000 9 C 3.837271 1.337542 2.193668 0.000000 10 H 4.336781 2.193668 2.723299 1.081507 0.000000 11 H 2.436239 4.433639 5.049811 3.595440 3.434830 12 H 4.301875 3.595952 3.434014 4.433813 5.048823 13 C 3.498993 3.735792 3.885518 3.444409 3.292024 14 H 4.155047 3.553313 3.638234 3.084566 2.627086 15 H 4.086339 4.828791 4.916805 4.499003 4.232217 16 C 4.017658 3.443170 3.291094 3.733112 3.881710 17 H 4.799759 3.079391 2.623048 3.545778 3.629256 18 H 4.739148 4.496803 4.229173 4.825820 4.912334 19 C 3.989758 1.486590 2.253709 2.289904 3.354996 20 C 3.203388 2.289905 3.354996 1.486611 2.253745 21 O 3.328285 2.323586 3.345293 2.323596 3.345313 22 O 4.714403 2.438185 2.830803 3.457373 4.499715 23 O 3.320156 3.457372 4.499714 2.438210 2.830859 11 12 13 14 15 11 H 0.000000 12 H 5.030795 0.000000 13 C 2.222979 3.576192 0.000000 14 H 2.524470 4.248356 1.098510 0.000000 15 H 2.538898 4.240994 1.099237 1.736213 0.000000 16 C 3.576197 2.222951 1.559913 2.196095 2.188805 17 H 4.245798 2.525404 2.196143 2.318203 2.888861 18 H 4.243557 2.537854 2.188744 2.886377 2.296574 19 C 4.956567 3.630077 4.601155 4.684755 5.681191 20 C 3.627199 4.958544 4.198111 4.083103 5.202040 21 O 4.498163 4.501531 4.797910 4.897017 5.835630 22 O 5.962641 3.602662 5.435857 5.626708 6.479942 23 O 3.599080 5.964808 4.746113 4.605715 5.626983 16 17 18 19 20 16 C 0.000000 17 H 1.098530 0.000000 18 H 1.099200 1.736215 0.000000 19 C 4.198122 4.080057 5.201978 0.000000 20 C 4.599327 4.678405 5.680099 2.268100 0.000000 21 O 4.797403 4.892766 5.835964 1.395705 1.395705 22 O 4.747029 4.604713 5.627743 1.199209 3.409850 23 O 5.433825 5.619976 6.479072 3.409842 1.199208 21 22 23 21 O 0.000000 22 O 2.276758 0.000000 23 O 2.276752 4.492283 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1485158 0.7275597 0.5854074 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 782.9367269828 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.45D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000293 0.000000 0.000045 Rot= 1.000000 0.000000 0.000004 0.000001 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274794831. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.706833372 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.06D-01 1.14D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 4.24D-02 4.66D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.18D-04 2.58D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.43D-07 1.03D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.02D-09 3.59D-06. 54 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.03D-12 1.02D-07. 10 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.31D-15 4.29D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 394 with 72 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 -0.000523821 0.000014708 0.000146292 2 6 -0.000909613 0.000023092 0.000474454 3 6 -0.000900273 -0.000024037 0.000468452 4 6 -0.000514806 -0.000015707 0.000139907 5 1 -0.000035136 0.000000209 0.000005442 6 1 -0.000033434 -0.000000183 0.000003956 7 6 0.001457279 0.000011015 -0.000919873 8 1 0.000164030 -0.000006100 -0.000095734 9 6 0.001454442 -0.000008017 -0.000919414 10 1 0.000163682 0.000006389 -0.000095726 11 1 -0.000092617 0.000000237 0.000050701 12 1 -0.000094163 -0.000000580 0.000051832 13 6 -0.000880624 -0.000004984 0.000453383 14 1 -0.000063127 0.000003542 0.000041373 15 1 -0.000073941 -0.000001120 0.000027603 16 6 -0.000862581 0.000003480 0.000436388 17 1 -0.000057199 -0.000006131 0.000041068 18 1 -0.000071483 0.000002897 0.000021385 19 6 0.000582129 0.000012549 -0.000255276 20 6 0.000579342 -0.000011562 -0.000255459 21 8 0.000242196 -0.000000182 0.000005103 22 8 0.000237867 -0.000025709 0.000087779 23 8 0.000231852 0.000026192 0.000086365 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457279 RMS 0.000410394 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 = 0.000000057 at pt 68 Maximum DWI gradient std dev = 0.004423230 at pt 71 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 = 0.27514 NET REACTION COORDINATE UP TO THIS POINT = 7.15319 # 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 -1.068608 0.732866 1.457467 2 6 0 -1.751557 1.428414 0.532803 3 6 0 -1.749665 -1.427771 0.535422 4 6 0 -1.067248 -0.729651 1.458530 5 1 0 -0.470826 1.252189 2.201744 6 1 0 -0.467969 -1.246779 2.203133 7 6 0 0.720677 0.668695 -1.418038 8 1 0 0.237940 1.361678 -2.093706 9 6 0 0.720263 -0.668689 -1.417966 10 1 0 0.237100 -1.361447 -2.093566 11 1 0 -1.711549 -2.515419 0.535896 12 1 0 -1.715178 2.516125 0.531581 13 6 0 -2.631395 -0.781173 -0.507064 14 1 0 -2.349075 -1.161966 -1.498137 15 1 0 -3.656078 -1.148922 -0.355072 16 6 0 -2.630353 0.778787 -0.510275 17 1 0 -2.343390 1.155186 -1.501720 18 1 0 -3.655140 1.148447 -0.364052 19 6 0 1.563272 1.133771 -0.284661 20 6 0 1.562761 -1.134141 -0.284640 21 8 0 2.030153 -0.000286 0.381336 22 8 0 1.861276 2.245881 0.050517 23 8 0 1.860448 -2.246369 0.050426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343580 0.000000 3 C 2.445886 2.856186 0.000000 4 C 1.462518 2.445914 1.343575 0.000000 5 H 1.086733 2.111088 3.405032 2.199040 0.000000 6 H 2.199041 3.405034 2.111104 1.086733 2.498971 7 C 3.387357 3.239583 3.783354 3.664245 3.855252 8 H 3.835792 3.295619 4.317860 4.323836 4.354909 9 C 3.665042 3.783284 3.239209 3.387203 4.267408 10 H 4.324449 4.316931 3.295939 3.836388 5.077592 11 H 3.437154 3.944037 1.088317 2.110769 4.302246 12 H 2.110765 1.088320 3.944048 3.437166 2.436266 13 C 2.931553 2.595711 1.510733 2.512524 4.017495 14 H 3.737055 3.345417 2.136658 3.251440 4.800530 15 H 3.677149 3.325385 2.122533 3.188571 4.737982 16 C 2.512601 1.510732 2.595764 2.931702 3.498959 17 H 3.249647 2.136400 3.342772 3.734198 4.151091 18 H 3.190734 2.122818 3.328180 3.680522 4.090712 19 C 3.181592 3.426828 4.267269 3.664791 3.214621 20 C 3.666709 4.268442 3.425038 3.181069 4.001519 21 O 3.361234 4.045424 4.043325 3.359496 3.337286 22 O 3.585100 3.735427 5.173949 4.405966 3.324741 23 O 4.408512 5.175258 3.733395 3.585330 4.722597 6 7 8 9 10 6 H 0.000000 7 C 4.265536 0.000000 8 H 5.075941 1.081567 0.000000 9 C 3.854665 1.337384 2.193547 0.000000 10 H 4.355673 2.193551 2.723126 1.081571 0.000000 11 H 2.436312 4.457821 5.074170 3.625148 3.470296 12 H 4.302216 3.625935 3.469806 4.458156 5.073298 13 C 3.498909 3.764091 3.916929 3.475055 3.328959 14 H 4.152728 3.575069 3.662803 3.109757 2.661321 15 H 4.088768 4.856914 4.948670 4.529098 4.269000 16 C 4.017636 3.473551 3.327780 3.761079 3.912760 17 H 4.797142 3.103577 2.656380 3.566442 3.652760 18 H 4.741898 4.526458 4.265354 4.853542 4.943715 19 C 3.997759 1.486877 2.254127 2.289957 3.355143 20 C 3.213341 2.289959 3.355142 1.486901 2.254164 21 O 3.333662 2.323791 3.345564 2.323803 3.345584 22 O 4.717818 2.438265 2.831029 3.457321 4.499762 23 O 3.324884 3.457320 4.499759 2.438292 2.831085 11 12 13 14 15 11 H 0.000000 12 H 5.031548 0.000000 13 C 2.222947 3.576369 0.000000 14 H 2.524989 4.248522 1.098606 0.000000 15 H 2.538175 4.240969 1.099234 1.736383 0.000000 16 C 3.576376 2.222916 1.559963 2.195793 2.189123 17 H 4.245521 2.526087 2.195854 2.317162 2.889094 18 H 4.243980 2.536957 2.189050 2.886168 2.297387 19 C 4.971354 3.650396 4.616460 4.695678 5.697127 20 C 3.647234 4.973484 4.214855 4.095828 5.219335 21 O 4.511111 4.514688 4.809269 4.905054 5.847639 22 O 5.972491 3.618768 5.445920 5.633720 6.490792 23 O 3.614863 5.974777 4.757547 4.614549 5.639227 16 17 18 19 20 16 C 0.000000 17 H 1.098629 0.000000 18 H 1.099190 1.736381 0.000000 19 C 4.214665 4.091907 5.219036 0.000000 20 C 4.614369 4.688317 5.695876 2.267912 0.000000 21 O 4.808558 4.899887 5.847883 1.395569 1.395566 22 O 4.758317 4.612838 5.639776 1.199141 3.409690 23 O 5.443642 5.626010 6.489860 3.409684 1.199141 21 22 23 21 O 0.000000 22 O 2.276670 0.000000 23 O 2.276662 4.492250 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1466881 0.7219695 0.5822253 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 781.6871233039 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.49D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000303 0.000000 0.000050 Rot= 1.000000 0.000000 0.000002 0.000001 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274794831. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.707102369 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.06D-01 1.15D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 4.31D-02 4.70D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.29D-04 2.62D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.45D-07 1.17D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.02D-09 3.53D-06. 54 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.03D-12 1.02D-07. 10 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.31D-15 4.29D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 394 with 72 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 -0.000480659 0.000011872 0.000128207 2 6 -0.000808217 0.000017617 0.000408945 3 6 -0.000797274 -0.000018583 0.000401828 4 6 -0.000470198 -0.000012812 0.000120767 5 1 -0.000032339 0.000000091 0.000004397 6 1 -0.000030394 -0.000000027 0.000002658 7 6 0.001293717 0.000011910 -0.000792572 8 1 0.000147963 -0.000006269 -0.000081690 9 6 0.001290574 -0.000008720 -0.000791985 10 1 0.000147578 0.000006582 -0.000081682 11 1 -0.000080363 0.000000106 0.000042790 12 1 -0.000082158 -0.000000493 0.000044121 13 6 -0.000803068 -0.000003866 0.000408596 14 1 -0.000061209 0.000002404 0.000036554 15 1 -0.000067647 -0.000000635 0.000028120 16 6 -0.000782223 0.000002188 0.000389038 17 1 -0.000054241 -0.000005367 0.000036075 18 1 -0.000064925 0.000002713 0.000020979 19 6 0.000524476 0.000011841 -0.000224571 20 6 0.000521390 -0.000010791 -0.000224712 21 8 0.000211878 -0.000000205 0.000011495 22 8 0.000241833 -0.000024157 0.000057112 23 8 0.000235506 0.000024602 0.000055530 ------------------------------------------------------------------- Cartesian Forces: Max 0.001293717 RMS 0.000364786 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 = 0.000000046 at pt 37 Maximum DWI gradient std dev = 0.004874447 at pt 95 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 = 0.27514 NET REACTION COORDINATE UP TO THIS POINT = 7.42834 # 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 -1.074986 0.733044 1.459184 2 6 0 -1.762263 1.428664 0.538061 3 6 0 -1.760206 -1.428039 0.540569 4 6 0 -1.073464 -0.729842 1.460133 5 1 0 -0.475910 1.252248 2.202522 6 1 0 -0.472671 -1.246838 2.203624 7 6 0 0.737600 0.668647 -1.428542 8 1 0 0.259676 1.361637 -2.107705 9 6 0 0.737139 -0.668594 -1.428462 10 1 0 0.258756 -1.361344 -2.107553 11 1 0 -1.724148 -2.515763 0.542406 12 1 0 -1.728116 2.516456 0.538333 13 6 0 -2.642132 -0.781212 -0.501625 14 1 0 -2.358931 -1.161730 -1.492651 15 1 0 -3.666889 -1.149076 -0.350414 16 6 0 -2.640764 0.778794 -0.505130 17 1 0 -2.351940 1.154444 -1.496423 18 1 0 -3.665584 1.149031 -0.360679 19 6 0 1.570248 1.133686 -0.287484 20 6 0 1.569692 -1.134041 -0.287464 21 8 0 2.032408 -0.000289 0.381677 22 8 0 1.863910 2.245861 0.051063 23 8 0 1.863013 -2.246345 0.050954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343393 0.000000 3 C 2.446152 2.856705 0.000000 4 C 1.462887 2.446183 1.343388 0.000000 5 H 1.086746 2.110985 3.405208 2.199294 0.000000 6 H 2.199296 3.405210 2.111003 1.086745 2.499088 7 C 3.410070 3.270239 3.809531 3.685128 3.872702 8 H 3.859943 3.330587 4.344603 4.345230 4.373913 9 C 3.686040 3.809556 3.269645 3.409695 4.283126 10 H 4.345911 4.343724 3.330647 3.860310 5.093854 11 H 3.437534 3.944614 1.088323 2.110717 4.302556 12 H 2.110712 1.088327 3.944626 3.437547 2.436343 13 C 2.931499 2.595895 1.510744 2.512340 4.017448 14 H 3.735239 3.345138 2.136206 3.249290 4.798683 15 H 3.678992 3.325918 2.122995 3.190562 4.739851 16 C 2.512426 1.510743 2.595954 2.931667 3.498876 17 H 3.247122 2.135894 3.341961 3.731790 4.148644 18 H 3.193140 2.123337 3.329265 3.683016 4.093247 19 C 3.195094 3.445891 4.282526 3.676427 3.225050 20 C 3.678466 4.283792 3.443878 3.194331 4.009850 21 O 3.369673 4.057818 4.055569 3.367753 3.343050 22 O 3.592845 3.748881 5.183761 4.412308 3.330285 23 O 4.414942 5.185132 3.746608 3.592836 4.726517 6 7 8 9 10 6 H 0.000000 7 C 4.280942 0.000000 8 H 5.091958 1.081623 0.000000 9 C 3.871700 1.337241 2.193440 0.000000 10 H 4.374283 2.193447 2.722981 1.081627 0.000000 11 H 2.436393 4.481663 5.098322 3.654352 3.505264 12 H 4.302524 3.655509 3.505202 4.482221 5.097617 13 C 3.498820 3.792605 3.948644 3.505879 3.366112 14 H 4.150623 3.597623 3.688194 3.135754 2.696337 15 H 4.090928 4.885283 4.980930 4.559442 4.306191 16 C 4.017606 3.504021 3.364596 3.789156 3.944004 17 H 4.794597 3.128236 2.690193 3.587548 3.676738 18 H 4.744526 4.556218 4.301741 4.881382 4.975339 19 C 4.005750 1.487137 2.254499 2.290003 3.355270 20 C 3.223273 2.290005 3.355269 1.487166 2.254539 21 O 3.338981 2.323983 3.345810 2.323995 3.345829 22 O 4.721449 2.438321 2.831201 3.457261 4.499786 23 O 3.329929 3.457260 4.499782 2.438353 2.831258 11 12 13 14 15 11 H 0.000000 12 H 5.032222 0.000000 13 C 2.222918 3.576527 0.000000 14 H 2.525433 4.248749 1.098695 0.000000 15 H 2.537559 4.240853 1.099234 1.736554 0.000000 16 C 3.576537 2.222883 1.560010 2.195509 2.189418 17 H 4.245158 2.526749 2.195586 2.316188 2.889400 18 H 4.244462 2.536109 2.189328 2.885883 2.298131 19 C 4.986004 3.670590 4.632152 4.707420 5.713367 20 C 3.667046 4.988347 4.231999 4.109419 5.236981 21 O 4.523843 4.527702 4.820932 4.913848 5.859833 22 O 5.982361 3.635011 5.456469 5.641553 6.502040 23 O 3.630680 5.984816 4.769517 4.624275 5.651983 16 17 18 19 20 16 C 0.000000 17 H 1.098724 0.000000 18 H 1.099181 1.736549 0.000000 19 C 4.231541 4.104330 5.236366 0.000000 20 C 4.629715 4.698718 5.711908 2.267727 0.000000 21 O 4.819951 4.907461 5.859960 1.395445 1.395438 22 O 4.770087 4.621612 5.652245 1.199077 3.409531 23 O 5.453870 5.632546 6.501031 3.409525 1.199076 21 22 23 21 O 0.000000 22 O 2.276596 0.000000 23 O 2.276585 4.492206 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1449719 0.7163664 0.5789906 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 780.4426729625 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.52D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000315 -0.000001 0.000055 Rot= 1.000000 0.000001 0.000004 0.000001 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274794831. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.707340603 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.06D-01 1.17D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 4.37D-02 4.96D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.39D-04 2.65D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.57D-07 1.30D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.01D-09 3.62D-06. 55 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.02D-12 1.02D-07. 10 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.26D-15 4.44D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 395 with 72 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 -0.000436947 0.000009742 0.000109117 2 6 -0.000715256 0.000012782 0.000350148 3 6 -0.000702087 -0.000013815 0.000341507 4 6 -0.000424392 -0.000010545 0.000100237 5 1 -0.000029575 0.000000024 0.000003408 6 1 -0.000027284 0.000000094 0.000001298 7 6 0.001137187 0.000012953 -0.000674204 8 1 0.000131810 -0.000006317 -0.000068546 9 6 0.001133922 -0.000009459 -0.000673610 10 1 0.000131359 0.000006665 -0.000068549 11 1 -0.000069643 0.000000057 0.000035983 12 1 -0.000071802 -0.000000536 0.000037593 13 6 -0.000727646 -0.000002906 0.000364384 14 1 -0.000059025 0.000001251 0.000032137 15 1 -0.000061384 -0.000000086 0.000027816 16 6 -0.000702497 0.000000938 0.000340966 17 1 -0.000050500 -0.000004802 0.000031419 18 1 -0.000058238 0.000002599 0.000019285 19 6 0.000469934 0.000010912 -0.000195059 20 6 0.000466553 -0.000009780 -0.000195227 21 8 0.000188100 -0.000000228 0.000014587 22 8 0.000242103 -0.000022221 0.000033543 23 8 0.000235309 0.000022675 0.000031765 ------------------------------------------------------------------- Cartesian Forces: Max 0.001137187 RMS 0.000321664 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 = 0.000000036 at pt 37 Maximum DWI gradient std dev = 0.005370266 at pt 95 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 = 0.27514 NET REACTION COORDINATE UP TO THIS POINT = 7.70348 # 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 -1.081559 0.733207 1.460832 2 6 0 -1.773036 1.428887 0.543155 3 6 0 -1.770749 -1.428283 0.545508 4 6 0 -1.079813 -0.730019 1.461621 5 1 0 -0.481186 1.252301 2.203218 6 1 0 -0.477415 -1.246885 2.203921 7 6 0 0.754446 0.668614 -1.438670 8 1 0 0.281416 1.361620 -2.121311 9 6 0 0.753929 -0.668499 -1.438582 10 1 0 0.280397 -1.361244 -2.121146 11 1 0 -1.736551 -2.516072 0.548577 12 1 0 -1.740994 2.516748 0.544841 13 6 0 -2.653203 -0.781253 -0.496120 14 1 0 -2.369653 -1.161637 -1.487189 15 1 0 -3.678004 -1.149103 -0.345155 16 6 0 -2.651376 0.778791 -0.500041 17 1 0 -2.360817 1.153635 -1.491232 18 1 0 -3.676184 1.149669 -0.357232 19 6 0 1.577350 1.133606 -0.290242 20 6 0 1.576740 -1.133942 -0.290224 21 8 0 2.034733 -0.000293 0.382086 22 8 0 1.866889 2.245838 0.051439 23 8 0 1.865906 -2.246316 0.051306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343221 0.000000 3 C 2.446393 2.857172 0.000000 4 C 1.463227 2.446428 1.343216 0.000000 5 H 1.086759 2.110893 3.405365 2.199526 0.000000 6 H 2.199531 3.405368 2.110912 1.086758 2.499190 7 C 3.432521 3.300578 3.835433 3.705721 3.889837 8 H 3.883858 3.365217 4.371140 4.366383 4.392615 9 C 3.706804 3.835605 3.299679 3.431847 4.298569 10 H 4.367175 4.370346 3.364928 3.883920 5.109869 11 H 3.437882 3.945131 1.088330 2.110673 4.302838 12 H 2.110666 1.088334 3.945144 3.437897 2.436422 13 C 2.931435 2.596055 1.510749 2.512157 4.017391 14 H 3.733691 3.345006 2.135800 3.247378 4.797136 15 H 3.680517 3.326263 2.123404 3.192282 4.741371 16 C 2.512254 1.510749 2.596123 2.931626 3.498792 17 H 3.244679 2.135412 3.341077 3.729406 4.146289 18 H 3.195446 2.123824 3.330385 3.685457 4.095662 19 C 3.208797 3.465087 4.297851 3.688175 3.235584 20 C 3.690392 4.299257 3.462768 3.207708 4.018267 21 O 3.378312 4.070333 4.067869 3.376136 3.348935 22 O 3.601082 3.762745 5.193812 4.418981 3.336274 23 O 4.421750 5.195280 3.760143 3.600751 4.730740 6 7 8 9 10 6 H 0.000000 7 C 4.295939 0.000000 8 H 5.107618 1.081672 0.000000 9 C 3.888260 1.337113 2.193347 0.000000 10 H 4.392444 2.193358 2.722865 1.081676 0.000000 11 H 2.436478 4.505157 5.122206 3.683045 3.539651 12 H 4.302803 3.684717 3.540174 4.506041 5.121751 13 C 3.498727 3.821333 3.980596 3.536877 3.403397 14 H 4.148750 3.621072 3.714446 3.162643 2.732126 15 H 4.092813 4.913907 5.013529 4.590054 4.343741 16 C 4.017571 3.534513 3.401393 3.817278 3.975302 17 H 4.792062 3.153232 2.724271 3.608959 3.701003 18 H 4.747115 4.586000 4.338144 4.909272 5.007056 19 C 4.013683 1.487372 2.254828 2.290041 3.355380 20 C 3.233121 2.290044 3.355380 1.487407 2.254872 21 O 3.344243 2.324161 3.346031 2.324175 3.346051 22 O 4.725257 2.438358 2.831326 3.457195 4.499791 23 O 3.335232 3.457194 4.499787 2.438394 2.831385 11 12 13 14 15 11 H 0.000000 12 H 5.032823 0.000000 13 C 2.222891 3.576665 0.000000 14 H 2.525798 4.249103 1.098777 0.000000 15 H 2.537046 4.240585 1.099237 1.736716 0.000000 16 C 3.576678 2.222851 1.560050 2.195243 2.189687 17 H 4.244677 2.527420 2.195343 2.315293 2.889823 18 H 4.245035 2.535271 2.189575 2.885474 2.298804 19 C 5.000571 3.690779 4.648295 4.720133 5.729967 20 C 3.686702 5.003222 4.249612 4.124016 5.255053 21 O 4.536458 4.540716 4.833000 4.923569 5.872309 22 O 5.992304 3.651528 5.467571 5.650358 6.513735 23 O 3.646608 5.995005 4.782096 4.635025 5.665333 16 17 18 19 20 16 C 0.000000 17 H 1.098815 0.000000 18 H 1.099171 1.736710 0.000000 19 C 4.248768 4.117273 5.253985 0.000000 20 C 4.645377 4.709542 5.728226 2.267548 0.000000 21 O 4.831639 4.915459 5.872272 1.395332 1.395320 22 O 4.782371 4.631008 5.665179 1.199015 3.409374 23 O 5.464531 5.639529 6.512632 3.409369 1.199015 21 22 23 21 O 0.000000 22 O 2.276533 0.000000 23 O 2.276519 4.492154 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1433791 0.7107458 0.5756976 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 779.2027297924 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.56D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000331 -0.000001 0.000061 Rot= 1.000000 0.000001 0.000008 0.000001 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274794831. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.707549630 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.06D-01 1.18D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 4.42D-02 5.32D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.47D-04 2.67D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.75D-07 1.33D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.01D-09 3.59D-06. 55 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.02D-12 1.02D-07. 10 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.26D-15 4.44D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 395 with 72 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 -0.000393396 0.000008003 0.000089780 2 6 -0.000628314 0.000008379 0.000296304 3 6 -0.000611921 -0.000009524 0.000285424 4 6 -0.000377738 -0.000008715 0.000078619 5 1 -0.000026916 -0.000000018 0.000002423 6 1 -0.000024087 0.000000226 -0.000000253 7 6 0.000987343 0.000013847 -0.000563837 8 1 0.000115573 -0.000006210 -0.000056388 9 6 0.000983967 -0.000009816 -0.000563281 10 1 0.000115037 0.000006602 -0.000056414 11 1 -0.000059847 0.000000094 0.000029769 12 1 -0.000062549 -0.000000671 0.000031789 13 6 -0.000656363 -0.000002334 0.000322492 14 1 -0.000057133 0.000000088 0.000028209 15 1 -0.000055338 0.000000620 0.000027468 16 6 -0.000624279 -0.000000187 0.000292756 17 1 -0.000046122 -0.000004565 0.000027067 18 1 -0.000051515 0.000002635 0.000016699 19 6 0.000417931 0.000010248 -0.000166751 20 6 0.000414195 -0.000008976 -0.000167010 21 8 0.000171003 -0.000000244 0.000014596 22 8 0.000238966 -0.000020208 0.000016323 23 8 0.000231503 0.000020725 0.000014216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000987343 RMS 0.000280792 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 = 0.000000035 at pt 45 Maximum DWI gradient std dev = 0.005921461 at pt 95 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 = 0.27514 NET REACTION COORDINATE UP TO THIS POINT = 7.97861 # 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 -1.088338 0.733354 1.462373 2 6 0 -1.783917 1.429077 0.548069 3 6 0 -1.781288 -1.428505 0.550190 4 6 0 -1.086258 -0.730183 1.462923 5 1 0 -0.486685 1.252353 2.203809 6 1 0 -0.482121 -1.246924 2.203915 7 6 0 0.771173 0.668599 -1.448367 8 1 0 0.303047 1.361630 -2.134421 9 6 0 0.770584 -0.668400 -1.448271 10 1 0 0.301898 -1.361141 -2.134243 11 1 0 -1.748746 -2.516348 0.554352 12 1 0 -1.753891 2.517000 0.551117 13 6 0 -2.664711 -0.781299 -0.490510 14 1 0 -2.381544 -1.161773 -1.481735 15 1 0 -3.689529 -1.148928 -0.339064 16 6 0 -2.662183 0.778774 -0.495063 17 1 0 -2.369902 1.152682 -1.486198 18 1 0 -3.686924 1.150430 -0.353889 19 6 0 1.584605 1.133533 -0.292917 20 6 0 1.583926 -1.133842 -0.292904 21 8 0 2.037213 -0.000298 0.382540 22 8 0 1.870247 2.245813 0.051671 23 8 0 1.869155 -2.246283 0.051505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343061 0.000000 3 C 2.446608 2.857584 0.000000 4 C 1.463538 2.446649 1.343057 0.000000 5 H 1.086772 2.110810 3.405503 2.199739 0.000000 6 H 2.199746 3.405507 2.110833 1.086772 2.499281 7 C 3.454618 3.330551 3.860976 3.725890 3.906580 8 H 3.907379 3.399370 4.397322 4.387110 4.410880 9 C 3.727244 3.861380 3.329212 3.453510 4.313665 10 H 4.388087 4.396674 3.398586 3.907005 5.125516 11 H 3.438198 3.945587 1.088338 2.110635 4.303094 12 H 2.110626 1.088342 3.945600 3.438215 2.436500 13 C 2.931361 2.596190 1.510751 2.511977 4.017324 14 H 3.732514 3.345111 2.135456 3.245774 4.796012 15 H 3.681624 3.326330 2.123750 3.193669 4.742422 16 C 2.512092 1.510751 2.596268 2.931587 3.498711 17 H 3.242270 2.134950 3.340040 3.726961 4.143983 18 H 3.197720 2.124289 3.331623 3.687950 4.098016 19 C 3.222702 3.484472 4.313248 3.699990 3.246229 20 C 3.702487 4.314876 3.481709 3.221141 4.026777 21 O 3.387233 4.083080 4.080298 3.384676 3.355028 22 O 3.609825 3.777087 5.204118 4.425958 3.342722 23 O 4.428945 5.205746 3.774015 3.609035 4.735278 6 7 8 9 10 6 H 0.000000 7 C 4.310353 0.000000 8 H 5.122715 1.081714 0.000000 9 C 3.904154 1.337000 2.193267 0.000000 10 H 4.409915 2.193283 2.722772 1.081718 0.000000 11 H 2.436563 4.528219 5.145685 3.711122 3.573260 12 H 4.303053 3.713553 3.574631 4.529603 5.145621 13 C 3.498634 3.850324 4.012751 3.568095 3.440762 14 H 4.147177 3.645682 3.741736 3.190681 2.768822 15 H 4.094363 4.942855 5.046471 4.621022 4.381688 16 C 4.017537 3.564949 3.437994 3.845362 4.006486 17 H 4.789443 3.178383 2.758352 3.630486 3.725290 18 H 4.749782 4.615698 4.374330 4.937123 5.038685 19 C 4.021456 1.487582 2.255118 2.290074 3.355476 20 C 3.242752 2.290078 3.355476 1.487627 2.255170 21 O 3.349406 2.324329 3.346233 2.324345 3.346253 22 O 4.729165 2.438377 2.831412 3.457126 4.499784 23 O 3.340672 3.457126 4.499779 2.438421 2.831477 11 12 13 14 15 11 H 0.000000 12 H 5.033352 0.000000 13 C 2.222864 3.576780 0.000000 14 H 2.526056 4.249684 1.098850 0.000000 15 H 2.536664 4.240065 1.099244 1.736861 0.000000 16 C 3.576796 2.222817 1.560082 2.194996 2.189934 17 H 4.243991 2.528139 2.195128 2.314489 2.890457 18 H 4.245786 2.534396 2.189785 2.884846 2.299408 19 C 5.015050 3.711056 4.665010 4.734138 5.747021 20 C 3.706193 5.018171 4.267816 4.139934 5.273678 21 O 4.549012 4.553864 4.845644 4.934567 5.885204 22 O 6.002331 3.668428 5.479344 5.660450 6.525951 23 O 3.662649 6.005410 4.795404 4.647088 5.679410 16 17 18 19 20 16 C 0.000000 17 H 1.098901 0.000000 18 H 1.099159 1.736858 0.000000 19 C 4.266372 4.130667 5.271909 0.000000 20 C 4.661374 4.720688 5.744865 2.267375 0.000000 21 O 4.843703 4.923840 5.884916 1.395231 1.395211 22 O 4.795210 4.640995 5.678599 1.198957 3.409219 23 O 5.475649 5.646866 6.524723 3.409216 1.198957 21 22 23 21 O 0.000000 22 O 2.276481 0.000000 23 O 2.276462 4.492096 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1419286 0.7051027 0.5723383 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 777.9669030510 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.59D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000353 -0.000001 0.000067 Rot= 1.000000 0.000002 0.000012 0.000002 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274794831. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.707731075 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.06D-01 1.20D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 4.46D-02 5.53D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.54D-04 2.69D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.90D-07 1.34D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.01D-09 3.63D-06. 55 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.01D-12 1.09D-07. 10 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.26D-15 4.44D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 395 with 72 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 -0.000350584 0.000006603 0.000070848 2 6 -0.000547466 0.000004365 0.000246918 3 6 -0.000526089 -0.000005787 0.000232418 4 6 -0.000329880 -0.000007266 0.000056013 5 1 -0.000024300 -0.000000021 0.000001501 6 1 -0.000020612 0.000000366 -0.000002132 7 6 0.000845517 0.000014499 -0.000462465 8 1 0.000099693 -0.000005907 -0.000045374 9 6 0.000841879 -0.000009557 -0.000461896 10 1 0.000099064 0.000006376 -0.000045442 11 1 -0.000050609 0.000000098 0.000023895 12 1 -0.000054164 -0.000000876 0.000026573 13 6 -0.000592142 -0.000002279 0.000285599 14 1 -0.000056184 -0.000001185 0.000025027 15 1 -0.000049630 0.000001641 0.000027853 16 6 -0.000548353 -0.000001132 0.000245301 17 1 -0.000041035 -0.000004822 0.000023048 18 1 -0.000044746 0.000002905 0.000013322 19 6 0.000368720 0.000009547 -0.000139729 20 6 0.000364425 -0.000007989 -0.000140172 21 8 0.000159623 -0.000000256 0.000012087 22 8 0.000232670 -0.000017983 0.000004761 23 8 0.000224201 0.000018659 0.000002048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000845517 RMS 0.000242504 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 = 0.000000043 at pt 16 Maximum DWI gradient std dev = 0.006492445 at pt 95 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 = 0.27513 NET REACTION COORDINATE UP TO THIS POINT = 8.25375 # 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 -1.095327 0.733484 1.463766 2 6 0 -1.794944 1.429229 0.552780 3 6 0 -1.791777 -1.428704 0.554534 4 6 0 -1.092714 -0.730336 1.463931 5 1 0 -0.492437 1.252408 2.204269 6 1 0 -0.486598 -1.246954 2.203412 7 6 0 0.787722 0.668612 -1.457568 8 1 0 0.324441 1.361678 -2.146926 9 6 0 0.787033 -0.668289 -1.457462 10 1 0 0.323111 -1.361020 -2.146734 11 1 0 -1.760626 -2.516592 0.559599 12 1 0 -1.766886 2.517209 0.557166 13 6 0 -2.676839 -0.781356 -0.484683 14 1 0 -2.395197 -1.162307 -1.476228 15 1 0 -3.701644 -1.148400 -0.331624 16 6 0 -2.673154 0.778735 -0.490278 17 1 0 -2.378936 1.151423 -1.481393 18 1 0 -3.697743 1.151458 -0.350963 19 6 0 1.592038 1.133471 -0.295485 20 6 0 1.591264 -1.133739 -0.295481 21 8 0 2.039937 -0.000305 0.383013 22 8 0 1.874020 2.245789 0.051794 23 8 0 1.872780 -2.246246 0.051575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342915 0.000000 3 C 2.446794 2.857935 0.000000 4 C 1.463823 2.446844 1.342911 0.000000 5 H 1.086786 2.110736 3.405624 2.199934 0.000000 6 H 2.199946 3.405629 2.110764 1.086785 2.499369 7 C 3.476244 3.360090 3.886014 3.745432 3.922840 8 H 3.930326 3.432895 4.422950 4.407169 4.428558 9 C 3.747241 3.886806 3.358067 3.474455 4.328325 10 H 4.408472 4.422559 3.431353 3.929279 5.140657 11 H 3.438479 3.945976 1.088346 2.110600 4.303325 12 H 2.110589 1.088350 3.945992 3.438499 2.436573 13 C 2.931275 2.596296 1.510750 2.511803 4.017247 14 H 3.731923 3.345630 2.135199 3.244626 4.795561 15 H 3.682092 3.325935 2.124015 3.194575 4.742747 16 C 2.511946 1.510750 2.596390 2.931556 3.498640 17 H 3.239797 2.134498 3.338683 3.724288 4.141640 18 H 3.200080 2.124748 3.333147 3.690687 4.100414 19 C 3.236802 3.504094 4.328681 3.711768 3.256986 20 C 3.714733 4.330676 3.500642 3.234502 4.035376 21 O 3.396520 4.096181 4.092893 3.393352 3.361426 22 O 3.619081 3.791972 5.214662 4.433166 3.349637 23 O 4.436522 5.216562 3.788181 3.617581 4.740140 6 7 8 9 10 6 H 0.000000 7 C 4.323894 0.000000 8 H 5.136943 1.081750 0.000000 9 C 3.919054 1.336902 2.193198 0.000000 10 H 4.426331 2.193222 2.722698 1.081756 0.000000 11 H 2.436647 4.550667 5.168536 3.738359 3.605766 12 H 4.303276 3.741989 3.608464 4.552869 5.169122 13 C 3.498542 3.879704 4.045161 3.599651 3.478236 14 H 4.146042 3.672001 3.770513 3.220402 2.806825 15 H 4.095442 4.972293 5.079879 4.652552 4.420236 16 C 4.017512 3.595197 3.474173 3.873269 4.037326 17 H 4.786537 3.203341 2.792022 3.651750 3.749147 18 H 4.752754 4.645117 4.409948 4.964779 5.069972 19 C 4.028851 1.487768 2.255374 2.290101 3.355560 20 C 3.251891 2.290108 3.355562 1.487827 2.255439 21 O 3.354305 2.324484 3.346418 2.324504 3.346439 22 O 4.732993 2.438380 2.831469 3.457057 4.499768 23 O 3.345990 3.457059 4.499763 2.438439 2.831547 11 12 13 14 15 11 H 0.000000 12 H 5.033805 0.000000 13 C 2.222840 3.576869 0.000000 14 H 2.526135 4.250683 1.098912 0.000000 15 H 2.536490 4.239095 1.099261 1.736985 0.000000 16 C 3.576888 2.222781 1.560105 2.194767 2.190162 17 H 4.242910 2.528972 2.194951 2.313793 2.891490 18 H 4.246898 2.533413 2.189953 2.883810 2.299943 19 C 5.029363 3.731503 4.682486 4.750032 5.764661 20 C 3.725401 5.033249 4.286802 4.157746 5.293052 21 O 4.561487 4.567286 4.859106 4.947468 5.898693 22 O 6.012386 3.685819 5.491969 5.672405 6.538773 23 O 3.678698 6.016085 4.809626 4.660979 5.694410 16 17 18 19 20 16 C 0.000000 17 H 1.098986 0.000000 18 H 1.099143 1.736988 0.000000 19 C 4.284349 4.144313 5.290103 0.000000 20 C 4.677687 4.731896 5.761840 2.267211 0.000000 21 O 4.856209 4.932435 5.897987 1.395142 1.395111 22 O 4.808625 4.651444 5.692479 1.198902 3.409070 23 O 5.487223 5.654310 6.537366 3.409069 1.198903 21 22 23 21 O 0.000000 22 O 2.276438 0.000000 23 O 2.276410 4.492034 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1406479 0.6994370 0.5689067 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 776.7362770700 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.62D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000380 -0.000002 0.000074 Rot= 1.000000 0.000005 0.000016 0.000003 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274794831. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.707886987 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.06D-01 1.22D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 4.49D-02 5.68D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.61D-04 2.71D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.04D-07 1.35D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.01D-09 3.68D-06. 55 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.00D-12 1.16D-07. 10 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.24D-15 4.42D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 395 with 72 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 -0.000309571 0.000005425 0.000053195 2 6 -0.000474396 0.000000908 0.000203118 3 6 -0.000444728 -0.000002892 0.000182278 4 6 -0.000280181 -0.000006183 0.000031929 5 1 -0.000021835 0.000000017 0.000000711 6 1 -0.000016707 0.000000577 -0.000004644 7 6 0.000714655 0.000014758 -0.000371910 8 1 0.000084706 -0.000005422 -0.000035643 9 6 0.000710446 -0.000008216 -0.000371238 10 1 0.000083936 0.000006039 -0.000035777 11 1 -0.000041763 0.000000021 0.000018221 12 1 -0.000046754 -0.000001147 0.000022039 13 6 -0.000538834 -0.000003059 0.000257052 14 1 -0.000057133 -0.000002672 0.000023269 15 1 -0.000044188 0.000003372 0.000029861 16 6 -0.000474547 -0.000002072 0.000198364 17 1 -0.000034780 -0.000005889 0.000019464 18 1 -0.000037783 0.000003562 0.000008781 19 6 0.000322859 0.000008998 -0.000114586 20 6 0.000317589 -0.000006872 -0.000115349 21 8 0.000152171 -0.000000249 0.000008278 22 8 0.000223474 -0.000015653 -0.000001796 23 8 0.000213361 0.000016650 -0.000005619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714655 RMS 0.000207522 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 = 0.000000052 at pt 16 Maximum DWI gradient std dev = 0.007128595 at pt 95 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 = 0.27511 NET REACTION COORDINATE UP TO THIS POINT = 8.52886 # 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 -1.102532 0.733593 1.464976 2 6 0 -1.806173 1.429333 0.557287 3 6 0 -1.802083 -1.428887 0.558403 4 6 0 -1.098991 -0.730484 1.464466 5 1 0 -0.498520 1.252471 2.204617 6 1 0 -0.490450 -1.246974 2.202063 7 6 0 0.804013 0.668672 -1.466196 8 1 0 0.345451 1.361785 -2.158705 9 6 0 0.803170 -0.668146 -1.466079 10 1 0 0.343845 -1.360854 -2.158499 11 1 0 -1.771933 -2.516809 0.564082 12 1 0 -1.780113 2.517365 0.563044 13 6 0 -2.689896 -0.781437 -0.478398 14 1 0 -2.411728 -1.163591 -1.470512 15 1 0 -3.714662 -1.147192 -0.321791 16 6 0 -2.684136 0.778653 -0.485860 17 1 0 -2.387219 1.149501 -1.476957 18 1 0 -3.708440 1.153057 -0.349177 19 6 0 1.599656 1.133428 -0.297915 20 6 0 1.598741 -1.133627 -0.297929 21 8 0 2.042985 -0.000314 0.383481 22 8 0 1.878229 2.245769 0.051855 23 8 0 1.876773 -2.246201 0.051541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342782 0.000000 3 C 2.446950 2.858223 0.000000 4 C 1.464081 2.447016 1.342779 0.000000 5 H 1.086800 2.110671 3.405727 2.200113 0.000000 6 H 2.200133 3.405735 2.110709 1.086800 2.499459 7 C 3.497269 3.389124 3.910306 3.764019 3.938562 8 H 3.952511 3.465640 4.447744 4.426214 4.445538 9 C 3.766650 3.911790 3.385941 3.494309 4.342484 10 H 4.428124 4.447833 3.462830 3.950318 5.155174 11 H 3.438724 3.946297 1.088354 2.110569 4.303535 12 H 2.110555 1.088359 3.946316 3.438752 2.436637 13 C 2.931167 2.596366 1.510748 2.511632 4.017148 14 H 3.732344 3.346928 2.135075 3.244219 4.796279 15 H 3.681455 3.324694 2.124160 3.194698 4.741803 16 C 2.511824 1.510748 2.596486 2.931544 3.498583 17 H 3.237031 2.134026 3.336639 3.721000 4.139054 18 H 3.202789 2.125235 3.335317 3.694084 4.103088 19 C 3.251072 3.524004 4.344027 3.723285 3.267901 20 C 3.727093 4.346677 3.519388 3.247510 4.044095 21 O 3.406248 4.109759 4.105602 3.402013 3.368271 22 O 3.628846 3.807473 5.225360 4.440427 3.357076 23 O 4.444460 5.227755 3.802485 3.626145 4.745361 6 7 8 9 10 6 H 0.000000 7 C 4.336064 0.000000 8 H 5.149820 1.081783 0.000000 9 C 3.932398 1.336819 2.193139 0.000000 10 H 4.441116 2.193175 2.722640 1.081790 0.000000 11 H 2.436732 4.572179 5.190412 3.764341 3.636646 12 H 4.303471 3.770038 3.641608 4.575825 5.192165 13 C 3.498451 3.909727 4.078010 3.631785 3.515971 14 H 4.145608 3.701108 3.801733 3.252853 2.847002 15 H 4.095771 5.002545 5.114073 4.685050 4.459891 16 C 4.017506 3.624960 3.509537 3.900687 4.067417 17 H 4.782887 3.227270 2.824417 3.671858 3.771617 18 H 4.756515 4.673819 4.444321 4.991881 5.100432 19 C 4.035436 1.487927 2.255597 2.290124 3.355634 20 C 3.259989 2.290136 3.355638 1.488012 2.255685 21 O 3.358525 2.324629 3.346587 2.324653 3.346611 22 O 4.736379 2.438371 2.831503 3.456989 4.499747 23 O 3.350663 3.456997 4.499744 2.438453 2.831604 11 12 13 14 15 11 H 0.000000 12 H 5.034181 0.000000 13 C 2.222822 3.576926 0.000000 14 H 2.525887 4.252497 1.098959 0.000000 15 H 2.536694 4.237262 1.099294 1.737086 0.000000 16 C 3.576949 2.222740 1.560119 2.194553 2.190385 17 H 4.241019 2.530065 2.194825 2.313232 2.893322 18 H 4.248767 2.532178 2.190068 2.881964 2.300421 19 C 5.043301 3.752249 4.701015 4.768908 5.783060 20 C 3.744022 5.048532 4.306857 4.178482 5.313475 21 O 4.573726 4.581161 4.873721 4.963363 5.912972 22 O 6.022310 3.703855 5.505716 5.687273 6.552269 23 O 3.694454 6.027107 4.825022 4.677599 5.710635 16 17 18 19 20 16 C 0.000000 17 H 1.099073 0.000000 18 H 1.099117 1.737102 0.000000 19 C 4.302564 4.157592 5.308380 0.000000 20 C 4.694164 4.742432 5.779076 2.267056 0.000000 21 O 4.869108 4.940649 5.911509 1.395067 1.395016 22 O 4.822524 4.661878 5.706637 1.198851 3.408927 23 O 5.499130 5.661160 6.550583 3.408930 1.198854 21 22 23 21 O 0.000000 22 O 2.276403 0.000000 23 O 2.276361 4.491970 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1395727 0.6937642 0.5654052 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 775.5155755371 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.66D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000412 -0.000003 0.000081 Rot= 1.000000 0.000010 0.000015 0.000005 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274794831. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.708020075 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.06D-01 1.24D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 4.53D-02 5.80D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.66D-04 2.72D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.18D-07 1.37D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.01D-09 3.75D-06. 55 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 9.95D-13 1.23D-07. 10 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.24D-15 4.48D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 395 with 72 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 -0.000272764 0.000004293 0.000038439 2 6 -0.000412516 -0.000001890 0.000167298 3 6 -0.000368037 -0.000001260 0.000134426 4 6 -0.000227403 -0.000005396 0.000005192 5 1 -0.000019862 0.000000117 0.000000375 6 1 -0.000012207 0.000001019 -0.000008309 7 6 0.000598059 0.000014830 -0.000294185 8 1 0.000071061 -0.000004764 -0.000027340 9 6 0.000592591 -0.000005330 -0.000293248 10 1 0.000070144 0.000005687 -0.000027601 11 1 -0.000033136 -0.000000176 0.000012607 12 1 -0.000040738 -0.000001566 0.000018543 13 6 -0.000502519 -0.000005519 0.000241199 14 1 -0.000061464 -0.000004276 0.000024881 15 1 -0.000037865 0.000006935 0.000034733 16 6 -0.000400328 -0.000003529 0.000148960 17 1 -0.000026163 -0.000008592 0.000016738 18 1 -0.000029679 0.000004713 0.000001721 19 6 0.000281328 0.000008725 -0.000091888 20 6 0.000274252 -0.000005475 -0.000093257 21 8 0.000146429 -0.000000191 0.000004510 22 8 0.000211932 -0.000013217 -0.000003950 23 8 0.000198887 0.000014860 -0.000009844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598059 RMS 0.000176794 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 = 0.000000058 at pt 26 Maximum DWI gradient std dev = 0.008051270 at pt 191 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 = 0.27505 NET REACTION COORDINATE UP TO THIS POINT = 8.80391 # 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 -1.109985 0.733669 1.466028 2 6 0 -1.817699 1.429372 0.561656 3 6 0 -1.811888 -1.429074 0.561571 4 6 0 -1.104692 -0.730634 1.464233 5 1 0 -0.505193 1.252547 2.205052 6 1 0 -0.492896 -1.246973 2.199262 7 6 0 0.819887 0.668819 -1.474149 8 1 0 0.365847 1.362006 -2.169602 9 6 0 0.818787 -0.667929 -1.474021 10 1 0 0.363787 -1.360587 -2.169387 11 1 0 -1.782095 -2.517014 0.567369 12 1 0 -1.793874 2.517456 0.568971 13 6 0 -2.704377 -0.781569 -0.471174 14 1 0 -2.433207 -1.166365 -1.464240 15 1 0 -3.729090 -1.144597 -0.307510 16 6 0 -2.694630 0.778486 -0.482227 17 1 0 -2.392910 1.146130 -1.473184 18 1 0 -3.718418 1.155873 -0.350305 19 6 0 1.607411 1.133421 -0.300160 20 6 0 1.606269 -1.133492 -0.300214 21 8 0 2.046383 -0.000327 0.383928 22 8 0 1.882855 2.245763 0.051915 23 8 0 1.881056 -2.246142 0.051422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342665 0.000000 3 C 2.447074 2.858452 0.000000 4 C 1.464313 2.447172 1.342664 0.000000 5 H 1.086814 2.110613 3.405815 2.200277 0.000000 6 H 2.200312 3.405830 2.110671 1.086815 2.499557 7 C 3.517564 3.417572 3.933389 3.781079 3.953871 8 H 3.973751 3.497453 4.471237 4.443690 4.461870 9 C 3.785304 3.936205 3.412247 3.512412 4.356229 10 H 4.446814 4.472286 3.492332 3.969442 5.169073 11 H 3.438933 3.946550 1.088363 2.110544 4.303728 12 H 2.110524 1.088369 3.946578 3.438975 2.436689 13 C 2.931004 2.596382 1.510748 2.511451 4.016992 14 H 3.734637 3.349769 2.135172 3.245114 4.799174 15 H 3.678727 3.321774 2.124121 3.193416 4.738436 16 C 2.511734 1.510746 2.596550 2.931562 3.498548 17 H 3.233418 2.133464 3.333091 3.716204 4.135725 18 H 3.206438 2.125843 3.338911 3.699057 4.106581 19 C 3.265496 3.544247 4.358964 3.734070 3.279233 20 C 3.739510 4.362871 3.537491 3.259583 4.053124 21 O 3.416482 4.123924 4.118146 3.410231 3.375904 22 O 3.639126 3.823667 5.235963 4.447361 3.365301 23 O 4.452720 5.239325 3.816502 3.634211 4.751119 6 7 8 9 10 6 H 0.000000 7 C 4.345987 0.000000 8 H 5.160541 1.081810 0.000000 9 C 3.943198 1.336748 2.193085 0.000000 10 H 4.453303 2.193142 2.722594 1.081820 0.000000 11 H 2.436825 4.592128 5.210706 3.788269 3.664965 12 H 4.303640 3.797834 3.674131 4.598531 5.214721 13 C 3.498353 3.940814 4.111672 3.664874 3.554267 14 H 4.146390 3.735052 3.837304 3.289985 2.891043 15 H 4.094794 5.034154 5.149655 4.719231 4.501652 16 C 4.017525 3.653459 3.543198 3.926815 4.095859 17 H 4.777432 3.248059 2.853479 3.688606 3.790476 18 H 4.762138 4.700687 4.475886 5.017492 5.128940 19 C 4.040380 1.488053 2.255780 2.290139 3.355695 20 C 3.266000 2.290163 3.355706 1.488186 2.255913 21 O 3.361175 2.324759 3.346740 2.324792 3.346768 22 O 4.738618 2.438345 2.831515 3.456924 4.499724 23 O 3.353685 3.456942 4.499726 2.438473 2.831662 11 12 13 14 15 11 H 0.000000 12 H 5.034483 0.000000 13 C 2.222823 3.576937 0.000000 14 H 2.525001 4.255963 1.098991 0.000000 15 H 2.537662 4.233663 1.099369 1.737184 0.000000 16 C 3.576967 2.222699 1.560125 2.194342 2.190635 17 H 4.237402 2.531753 2.194780 2.312863 2.896826 18 H 4.252243 2.530385 2.190108 2.878438 2.300892 19 C 5.056385 3.773550 4.721011 4.792774 5.802384 20 C 3.761362 5.064175 4.328365 4.203975 5.335376 21 O 4.585260 4.595764 4.889914 4.984184 5.928197 22 O 6.031716 3.722835 5.520966 5.706990 6.566403 23 O 3.709212 6.038612 4.841929 4.698512 5.728523 16 17 18 19 20 16 C 0.000000 17 H 1.099178 0.000000 18 H 1.099075 1.737217 0.000000 19 C 4.320496 4.168779 5.326112 0.000000 20 C 4.710258 4.750365 5.796205 2.266912 0.000000 21 O 4.882006 4.946772 5.925270 1.395011 1.394924 22 O 4.836485 4.670898 5.720481 1.198805 3.408791 23 O 5.510904 5.665574 6.564237 3.408803 1.198811 21 22 23 21 O 0.000000 22 O 2.276378 0.000000 23 O 2.276308 4.491906 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1387455 0.6881439 0.5618650 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 774.3190370192 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.69D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000441 -0.000005 0.000085 Rot= 1.000000 0.000019 0.000008 0.000009 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274794831. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.708134045 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.06D-01 1.26D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 4.56D-02 5.91D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.72D-04 2.73D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.31D-07 1.38D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.00D-09 3.89D-06. 55 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 9.88D-13 1.29D-07. 9 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.25D-15 4.57D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 394 with 72 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 -0.000245296 0.000002593 0.000030310 2 6 -0.000367835 -0.000004222 0.000142803 3 6 -0.000295450 -0.000001533 0.000085766 4 6 -0.000168896 -0.000004411 -0.000026341 5 1 -0.000019216 0.000000298 0.000001291 6 1 -0.000006983 0.000002166 -0.000014237 7 6 0.000498664 0.000015509 -0.000230874 8 1 0.000059260 -0.000003897 -0.000020666 9 6 0.000490229 -0.000000262 -0.000229368 10 1 0.000058235 0.000005517 -0.000021152 11 1 -0.000024305 -0.000000414 0.000006691 12 1 -0.000036967 -0.000002431 0.000016792 13 6 -0.000495595 -0.000012361 0.000243791 14 1 -0.000071771 -0.000004522 0.000036221 15 1 -0.000025312 0.000015816 0.000044211 16 6 -0.000319715 -0.000006572 0.000087616 17 1 -0.000013280 -0.000015467 0.000017513 18 1 -0.000016389 0.000005637 -0.000011280 19 6 0.000245375 0.000008971 -0.000072053 20 6 0.000234878 -0.000003421 -0.000074697 21 8 0.000140407 0.000000002 0.000001958 22 8 0.000199292 -0.000010507 -0.000002180 23 8 0.000180669 0.000013513 -0.000012116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000498664 RMS 0.000151847 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 = 0.000000058 at pt 87 Maximum DWI gradient std dev = 0.014353613 at pt 37 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 = 0.27483 NET REACTION COORDINATE UP TO THIS POINT = 9.07874 # 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 -1.117775 0.733698 1.467128 2 6 0 -1.829601 1.429312 0.566061 3 6 0 -1.820447 -1.429301 0.563646 4 6 0 -1.109055 -0.730789 1.462810 5 1 0 -0.513134 1.252653 2.206242 6 1 0 -0.492563 -1.246904 2.194092 7 6 0 0.834895 0.669133 -1.481223 8 1 0 0.385074 1.362446 -2.179320 9 6 0 0.833338 -0.667554 -1.481083 10 1 0 0.382227 -1.360107 -2.179125 11 1 0 -1.789893 -2.517230 0.568701 12 1 0 -1.808695 2.517450 0.575458 13 6 0 -2.720834 -0.781799 -0.462239 14 1 0 -2.462869 -1.171978 -1.456757 15 1 0 -3.745487 -1.139254 -0.285308 16 6 0 -2.703322 0.778121 -0.480329 17 1 0 -2.391895 1.139745 -1.470690 18 1 0 -3.726189 1.161069 -0.358149 19 6 0 1.615071 1.133481 -0.302135 20 6 0 1.613534 -1.133303 -0.302278 21 8 0 2.050003 -0.000346 0.384339 22 8 0 1.887754 2.245786 0.052058 23 8 0 1.885361 -2.246055 0.051210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342570 0.000000 3 C 2.447160 2.858629 0.000000 4 C 1.464520 2.447322 1.342570 0.000000 5 H 1.086828 2.110565 3.405887 2.200422 0.000000 6 H 2.200490 3.405920 2.110663 1.086835 2.499672 7 C 3.536928 3.445110 3.954207 3.795531 3.969267 8 H 3.993803 3.527943 4.492442 4.458607 4.477945 9 C 3.802933 3.959658 3.435659 3.527520 4.369960 10 H 4.464212 4.495453 3.518431 3.985431 5.182628 11 H 3.439106 3.946743 1.088371 2.110531 4.303914 12 H 2.110501 1.088379 3.946786 3.439178 2.436728 13 C 2.930697 2.596288 1.510759 2.511224 4.016681 14 H 3.740318 3.355523 2.135638 3.248281 4.806023 15 H 3.672036 3.315566 2.123824 3.189598 4.730448 16 C 2.511676 1.510752 2.596547 2.931601 3.498537 17 H 3.227852 2.132694 3.326420 3.708099 4.130656 18 H 3.212180 2.126774 3.345381 3.707346 4.111959 19 C 3.280026 3.564695 4.372666 3.743180 3.291720 20 C 3.751872 4.379063 3.553824 3.269564 4.063026 21 O 3.427254 4.138632 4.129703 3.417059 3.385116 22 O 3.649937 3.840515 5.245830 4.453211 3.375069 23 O 4.461231 5.251128 3.829189 3.640765 4.757931 6 7 8 9 10 6 H 0.000000 7 C 4.352158 0.000000 8 H 5.167755 1.081832 0.000000 9 C 3.949756 1.336687 2.193029 0.000000 10 H 4.461289 2.193123 2.722555 1.081847 0.000000 11 H 2.436942 4.609188 5.228193 3.808446 3.688847 12 H 4.303782 3.825543 3.706139 4.621034 5.236728 13 C 3.498229 3.973253 4.146423 3.699086 3.593206 14 H 4.149267 3.776973 3.880230 3.334669 2.941391 15 H 4.091519 5.067580 5.187227 4.755840 4.546795 16 C 4.017550 3.678674 3.572982 3.949614 4.120503 17 H 4.768038 3.260945 2.874598 3.697103 3.800907 18 H 4.771646 4.723006 4.501079 5.039259 5.152802 19 C 4.042215 1.488134 2.255912 2.290142 3.355737 20 C 3.268090 2.290189 3.355766 1.488358 2.256127 21 O 3.360618 2.324868 3.346870 2.324917 3.346905 22 O 4.738471 2.438298 2.831498 3.456857 4.499694 23 O 3.353322 3.456899 4.499712 2.438512 2.831733 11 12 13 14 15 11 H 0.000000 12 H 5.034720 0.000000 13 C 2.222883 3.576850 0.000000 14 H 2.522912 4.262595 1.099024 0.000000 15 H 2.540177 4.226531 1.099541 1.737375 0.000000 16 C 3.576892 2.222681 1.560123 2.194109 2.190996 17 H 4.230247 2.534742 2.194882 2.312854 2.903648 18 H 4.258894 2.527484 2.190048 2.871590 2.301557 19 C 5.067527 3.795750 4.742785 4.824716 5.822472 20 C 3.775868 5.080362 4.351539 4.236907 5.359051 21 O 4.594942 4.611439 4.907978 5.012820 5.944177 22 O 6.039729 3.743192 5.538037 5.734592 6.580707 23 O 3.721401 6.050774 4.860526 4.725961 5.748452 16 17 18 19 20 16 C 0.000000 17 H 1.099352 0.000000 18 H 1.099016 1.737396 0.000000 19 C 4.336652 4.173888 5.341625 0.000000 20 C 4.724457 4.751358 5.812049 2.266784 0.000000 21 O 4.893644 4.946858 5.938398 1.394983 1.394826 22 O 4.849273 4.675199 5.732472 1.198762 3.408664 23 O 5.521248 5.663457 6.577657 3.408691 1.198775 21 22 23 21 O 0.000000 22 O 2.276367 0.000000 23 O 2.276245 4.491842 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1382074 0.6827714 0.5584117 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 773.1890716355 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.73D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000452 -0.000009 0.000085 Rot= 1.000000 0.000039 -0.000005 0.000014 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274794831. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.708234782 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.06D-01 1.27D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 4.59D-02 6.00D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.77D-04 2.74D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.42D-07 1.38D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.00D-09 4.01D-06. 55 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 9.81D-13 1.33D-07. 10 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.23D-15 4.52D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 395 with 72 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 -0.000236416 -0.000001984 0.000036330 2 6 -0.000352245 -0.000006121 0.000131997 3 6 -0.000227390 -0.000005522 0.000027864 4 6 -0.000099960 -0.000000806 -0.000065257 5 1 -0.000021710 0.000000308 0.000004704 6 1 -0.000001192 0.000005297 -0.000024621 7 6 0.000419852 0.000017995 -0.000183427 8 1 0.000049653 -0.000002651 -0.000015921 9 6 0.000403711 0.000008257 -0.000180585 10 1 0.000048300 0.000005877 -0.000016593 11 1 -0.000014402 -0.000000059 -0.000000276 12 1 -0.000036918 -0.000004651 0.000017941 13 6 -0.000541583 -0.000030470 0.000267587 14 1 -0.000092955 0.000003530 0.000076737 15 1 0.000012290 0.000039979 0.000058800 16 6 -0.000226448 -0.000012200 -0.000008032 17 1 0.000003331 -0.000034287 0.000035090 18 1 0.000017939 0.000000850 -0.000037264 19 6 0.000216708 0.000010013 -0.000055317 20 6 0.000199807 0.000000164 -0.000060580 21 8 0.000133001 0.000000481 0.000001758 22 8 0.000188040 -0.000006891 0.000003519 23 8 0.000158587 0.000012889 -0.000014456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541583 RMS 0.000136912 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 = 0.000000040 at pt 105 Maximum DWI gradient std dev = 0.051635877 at pt 38 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 = 0.27406 NET REACTION COORDINATE UP TO THIS POINT = 9.35280 # 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 -1.125921 0.733679 1.468701 2 6 0 -1.841646 1.429111 0.570677 3 6 0 -1.826529 -1.429604 0.564181 4 6 0 -1.111105 -0.730918 1.459911 5 1 0 -0.523277 1.252825 2.209338 6 1 0 -0.488019 -1.246640 2.185900 7 6 0 0.847998 0.669709 -1.487029 8 1 0 0.401885 1.363230 -2.187317 9 6 0 0.845639 -0.666922 -1.486859 10 1 0 0.397696 -1.359274 -2.187166 11 1 0 -1.793551 -2.517478 0.567224 12 1 0 -1.824927 2.517301 0.583097 13 6 0 -2.738932 -0.782153 -0.451113 14 1 0 -2.502512 -1.181606 -1.447378 15 1 0 -3.763387 -1.129684 -0.252506 16 6 0 -2.708036 0.777333 -0.481473 17 1 0 -2.378782 1.128533 -1.470184 18 1 0 -3.729345 1.169561 -0.377436 19 6 0 1.622035 1.133649 -0.303714 20 6 0 1.619819 -1.133028 -0.304017 21 8 0 2.053434 -0.000372 0.384682 22 8 0 1.892506 2.245857 0.052347 23 8 0 1.889112 -2.245924 0.050866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342510 0.000000 3 C 2.447203 2.858763 0.000000 4 C 1.464698 2.447479 1.342508 0.000000 5 H 1.086846 2.110540 3.405940 2.200549 0.000000 6 H 2.200673 3.406009 2.110701 1.086861 2.499824 7 C 3.554826 3.470595 3.970852 3.805824 3.985416 8 H 4.012106 3.555884 4.509600 4.469549 4.494295 9 C 3.818909 3.980994 3.453828 3.537852 4.384202 10 H 4.479646 4.516132 3.538648 3.996559 5.196201 11 H 3.439246 3.946884 1.088378 2.110550 4.304105 12 H 2.110500 1.088389 3.946951 3.439371 2.436771 13 C 2.930057 2.595933 1.510793 2.510868 4.016000 14 H 3.750578 3.365284 2.136545 3.254453 4.818236 15 H 3.659358 3.304263 2.123287 3.182135 4.715435 16 C 2.511607 1.510784 2.596346 2.931549 3.498532 17 H 3.219102 2.131661 3.314769 3.694593 4.122769 18 H 3.221184 2.128307 3.356040 3.720597 4.120340 19 C 3.294343 3.584543 4.383617 3.749272 3.306357 20 C 3.763803 4.394473 3.566376 3.275833 4.074568 21 O 3.438347 4.153272 4.138724 3.421129 3.396957 22 O 3.661099 3.857413 5.253780 4.456917 3.387438 23 O 4.469756 5.262570 3.838731 3.644442 4.766536 6 7 8 9 10 6 H 0.000000 7 C 4.352901 0.000000 8 H 5.169950 1.081846 0.000000 9 C 3.950174 1.336634 2.192961 0.000000 10 H 4.463282 2.193112 2.722508 1.081866 0.000000 11 H 2.437121 4.621244 5.240929 3.822190 3.705356 12 H 4.303901 3.852732 3.737081 4.642836 5.257590 13 C 3.498028 4.005882 4.181125 3.732987 3.631168 14 H 4.154892 3.828166 3.931822 3.387709 2.998343 15 H 4.085038 5.101640 5.225668 4.793839 4.594587 16 C 4.017440 3.697039 3.595106 3.965511 4.137638 17 H 4.752198 3.259281 2.881228 3.690640 3.796324 18 H 4.786952 4.736361 4.514448 5.053114 5.167455 19 C 4.039342 1.488156 2.255978 2.290127 3.355751 20 C 3.264288 2.290215 3.355814 1.488531 2.256330 21 O 3.355079 2.324948 3.346969 2.325021 3.347012 22 O 4.734605 2.438220 2.831444 3.456786 4.499650 23 O 3.347789 3.456871 4.499700 2.438582 2.831830 11 12 13 14 15 11 H 0.000000 12 H 5.034902 0.000000 13 C 2.223085 3.576506 0.000000 14 H 2.519087 4.273624 1.099091 0.000000 15 H 2.545227 4.213830 1.099878 1.737878 0.000000 16 C 3.576566 2.222765 1.560087 2.193775 2.191553 17 H 4.217455 2.539960 2.195207 2.313563 2.915376 18 H 4.270121 2.523060 2.189870 2.859699 2.302888 19 C 5.074987 3.818701 4.765507 4.866237 5.841924 20 C 3.785084 5.096877 4.375324 4.278230 5.383454 21 O 4.600917 4.628146 4.927120 5.050584 5.959594 22 O 6.044955 3.764929 5.556306 5.771730 6.593659 23 O 3.728589 6.063471 4.879898 4.760659 5.769642 16 17 18 19 20 16 C 0.000000 17 H 1.099682 0.000000 18 H 1.098972 1.737758 0.000000 19 C 4.348342 4.167399 5.352008 0.000000 20 C 4.734057 4.739559 5.824162 2.266678 0.000000 21 O 4.901698 4.935534 5.948958 1.394990 1.394717 22 O 4.858654 4.670162 5.740064 1.198724 3.408550 23 O 5.527860 5.649378 6.589085 3.408602 1.198749 21 22 23 21 O 0.000000 22 O 2.276376 0.000000 23 O 2.276167 4.491782 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1379685 0.6780934 0.5553545 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 772.2197661493 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.78D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000405 -0.000013 0.000079 Rot= 1.000000 0.000067 -0.000016 0.000016 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274794831. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.708333015 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.06D-01 1.29D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 4.60D-02 6.06D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.79D-04 2.74D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.49D-07 1.38D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.00D-09 4.11D-06. 55 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 9.76D-13 1.34D-07. 10 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.21D-15 4.50D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 395 with 72 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 -0.000255161 -0.000013819 0.000064372 2 6 -0.000380890 -0.000006554 0.000128922 3 6 -0.000168601 -0.000015981 -0.000046516 4 6 -0.000019191 0.000010969 -0.000109760 5 1 -0.000030283 -0.000001283 0.000010386 6 1 0.000004640 0.000011993 -0.000040632 7 6 0.000367181 0.000022994 -0.000152565 8 1 0.000042590 -0.000000635 -0.000013582 9 6 0.000335116 0.000020613 -0.000147517 10 1 0.000038949 0.000006896 -0.000013415 11 1 -0.000002828 0.000002669 -0.000008749 12 1 -0.000042135 -0.000009790 0.000022736 13 6 -0.000653926 -0.000062902 0.000300312 14 1 -0.000135752 0.000033351 0.000172270 15 1 0.000102372 0.000092173 0.000072477 16 6 -0.000126427 -0.000018713 -0.000163405 17 1 0.000011896 -0.000078834 0.000101202 18 1 0.000106191 -0.000024136 -0.000081867 19 6 0.000197228 0.000012054 -0.000042446 20 6 0.000169484 0.000006414 -0.000051499 21 8 0.000124869 0.000001083 0.000004774 22 8 0.000181719 -0.000001642 0.000013231 23 8 0.000132958 0.000013080 -0.000018729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000653926 RMS 0.000141904 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 = 0.000000149 at pt 11 Maximum DWI gradient std dev = 0.143497675 at pt 58 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 = 0.27303 NET REACTION COORDINATE UP TO THIS POINT = 9.62583 # 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 -1.134208 0.733616 1.470972 2 6 0 -1.853223 1.428755 0.575362 3 6 0 -1.829525 -1.429988 0.563109 4 6 0 -1.110680 -0.730961 1.455812 5 1 0 -0.535718 1.253032 2.214819 6 1 0 -0.479547 -1.246043 2.175314 7 6 0 0.858404 0.670537 -1.491385 8 1 0 0.415344 1.364337 -2.193345 9 6 0 0.854810 -0.666041 -1.491098 10 1 0 0.409053 -1.358089 -2.193110 11 1 0 -1.792486 -2.517739 0.562880 12 1 0 -1.842028 2.516968 0.591740 13 6 0 -2.756968 -0.782496 -0.438510 14 1 0 -2.548925 -1.194238 -1.436142 15 1 0 -3.780670 -1.115885 -0.211448 16 6 0 -2.707802 0.775895 -0.485828 17 1 0 -2.353229 1.112478 -1.471378 18 1 0 -3.726681 1.180246 -0.408084 19 6 0 1.627744 1.133934 -0.304839 20 6 0 1.624524 -1.132658 -0.305338 21 8 0 2.056236 -0.000388 0.384957 22 8 0 1.896616 2.245991 0.052788 23 8 0 1.891819 -2.245738 0.050424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342504 0.000000 3 C 2.447216 2.858868 0.000000 4 C 1.464845 2.447638 1.342496 0.000000 5 H 1.086872 2.110573 3.405977 2.200659 0.000000 6 H 2.200847 3.406079 2.110802 1.086886 2.500018 7 C 3.570721 3.492744 3.982226 3.811491 4.002352 8 H 4.028169 3.579984 4.521696 4.476089 4.510966 9 C 3.832636 3.998983 3.465406 3.542830 4.398889 10 H 4.492481 4.533081 3.551499 4.002187 5.209642 11 H 3.439371 3.946981 1.088381 2.110631 4.304309 12 H 2.110545 1.088394 3.947080 3.439553 2.436876 13 C 2.928834 2.595057 1.510840 2.510254 4.014658 14 H 3.764221 3.377905 2.137783 3.262908 4.834423 15 H 3.640736 3.287753 2.122632 3.171242 4.693427 16 C 2.511384 1.510845 2.595681 2.931105 3.498442 17 H 3.207331 2.130536 3.298111 3.675682 4.112317 18 H 3.232839 2.130438 3.369827 3.737684 4.131242 19 C 3.307891 3.602611 4.390871 3.751892 3.323165 20 C 3.774766 4.408082 3.573943 3.277857 4.087707 21 O 3.449221 4.166842 4.144229 3.421962 3.411404 22 O 3.672114 3.873274 5.259029 4.458088 3.402439 23 O 4.477874 5.272836 3.844047 3.644813 4.776916 6 7 8 9 10 6 H 0.000000 7 C 4.348342 0.000000 8 H 5.167214 1.081854 0.000000 9 C 3.944552 1.336583 2.192879 0.000000 10 H 4.459293 2.193094 2.722434 1.081873 0.000000 11 H 2.437409 4.627346 5.248029 3.828287 3.713090 12 H 4.303987 3.878280 3.765765 4.662907 5.276251 13 C 3.497656 4.036183 4.213301 3.763834 3.665190 14 H 4.162646 3.884628 3.988302 3.444912 3.057692 15 H 4.075658 5.133280 5.261745 4.829860 4.641059 16 C 4.016843 3.706760 3.607758 3.972651 4.145297 17 H 4.729870 3.241960 2.872224 3.668111 3.775553 18 H 4.806735 4.738814 4.514136 5.056852 5.170470 19 C 4.031889 1.488124 2.255982 2.290098 3.355734 20 C 3.254782 2.290232 3.355842 1.488697 2.256518 21 O 3.344732 2.324995 3.347034 2.325102 3.347087 22 O 4.727110 2.438116 2.831359 3.456715 4.499588 23 O 3.337353 3.456846 4.499680 2.438672 2.831953 11 12 13 14 15 11 H 0.000000 12 H 5.035033 0.000000 13 C 2.223528 3.575611 0.000000 14 H 2.513949 4.287780 1.099129 0.000000 15 H 2.552970 4.195363 1.100305 1.738739 0.000000 16 C 3.575698 2.223072 1.559885 2.193118 2.192069 17 H 4.198941 2.547622 2.195620 2.315270 2.930975 18 H 4.284737 2.517616 2.189434 2.842919 2.305168 19 C 5.077955 3.841349 4.787095 4.913735 5.858443 20 C 3.787903 5.112876 4.397480 4.324371 5.406036 21 O 4.602322 4.645029 4.945374 5.094034 5.972396 22 O 6.046717 3.786998 5.573953 5.815060 6.603303 23 O 3.729705 6.076019 4.898098 4.799556 5.789843 16 17 18 19 20 16 C 0.000000 17 H 1.100145 0.000000 18 H 1.098935 1.738263 0.000000 19 C 4.354068 4.148425 5.355621 0.000000 20 C 4.737531 4.714108 5.830564 2.266594 0.000000 21 O 4.904787 4.912009 5.955244 1.395030 1.394603 22 O 4.863327 4.655010 5.741923 1.198691 3.408454 23 O 5.529407 5.622627 6.596600 3.408538 1.198733 21 22 23 21 O 0.000000 22 O 2.276408 0.000000 23 O 2.276081 4.491733 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1379919 0.6744830 0.5529738 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 771.4917518068 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.86D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000305 -0.000015 0.000073 Rot= 1.000000 0.000091 -0.000012 0.000007 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274794831. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.708444556 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.06D-01 1.30D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 4.61D-02 6.09D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.80D-04 2.74D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.50D-07 1.37D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.01D-09 4.19D-06. 54 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 9.74D-13 1.31D-07. 10 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.22D-15 4.25D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 394 with 72 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 -0.000298502 -0.000031259 0.000107982 2 6 -0.000443761 -0.000006401 0.000126613 3 6 -0.000118818 -0.000029534 -0.000124044 4 6 0.000062593 0.000029327 -0.000156434 5 1 -0.000045514 -0.000005725 0.000015538 6 1 0.000011898 0.000020004 -0.000057727 7 6 0.000345660 0.000031397 -0.000137553 8 1 0.000038873 0.000001977 -0.000013238 9 6 0.000297052 0.000031681 -0.000130148 10 1 0.000029629 0.000007381 -0.000010948 11 1 0.000009381 0.000008089 -0.000018222 12 1 -0.000052041 -0.000016981 0.000029511 13 6 -0.000792545 -0.000084689 0.000341995 14 1 -0.000208262 0.000079162 0.000288096 15 1 0.000211804 0.000155758 0.000082641 16 6 -0.000024935 -0.000027639 -0.000347285 17 1 0.000006503 -0.000144827 0.000204164 18 1 0.000231850 -0.000065134 -0.000131779 19 6 0.000188658 0.000015121 -0.000034284 20 6 0.000145112 0.000013743 -0.000045857 21 8 0.000117680 0.000000959 0.000009741 22 8 0.000182267 0.000003813 0.000025156 23 8 0.000105420 0.000013776 -0.000023919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000792545 RMS 0.000169149 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 = 0.000000342 at pt 11 Maximum DWI gradient std dev = 0.210341128 at pt 38 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 = 0.27363 NET REACTION COORDINATE UP TO THIS POINT = 9.89946 # 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 -1.142282 0.733435 1.473647 2 6 0 -1.863781 1.428283 0.579728 3 6 0 -1.830196 -1.430402 0.560677 4 6 0 -1.108634 -0.730960 1.450952 5 1 0 -0.549347 1.253032 2.221843 6 1 0 -0.468864 -1.245223 2.163407 7 6 0 0.866620 0.671460 -1.494677 8 1 0 0.426064 1.365561 -2.197923 9 6 0 0.861534 -0.665071 -1.494171 10 1 0 0.417081 -1.356772 -2.197346 11 1 0 -1.788092 -2.517950 0.556264 12 1 0 -1.858757 2.516456 0.600510 13 6 0 -2.774058 -0.782452 -0.425286 14 1 0 -2.598916 -1.207475 -1.423563 15 1 0 -3.795987 -1.098653 -0.165936 16 6 0 -2.703946 0.773867 -0.492034 17 1 0 -2.320693 1.093111 -1.473081 18 1 0 -3.719299 1.191287 -0.444837 19 6 0 1.632272 1.134285 -0.305610 20 6 0 1.627868 -1.132241 -0.306272 21 8 0 2.058341 -0.000383 0.385247 22 8 0 1.899928 2.246174 0.053357 23 8 0 1.893544 -2.245526 0.050033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342559 0.000000 3 C 2.447229 2.858946 0.000000 4 C 1.464958 2.447777 1.342557 0.000000 5 H 1.086899 2.110685 3.406004 2.200750 0.000000 6 H 2.200988 3.406092 2.110985 1.086905 2.500233 7 C 3.584756 3.511557 3.989376 3.813809 4.019417 8 H 4.042242 3.600370 4.529678 4.479396 4.527518 9 C 3.844352 4.013792 3.471821 3.543960 4.413441 10 H 4.502974 4.546538 3.558422 4.003689 5.222480 11 H 3.439501 3.947029 1.088372 2.110797 4.304526 12 H 2.110655 1.088383 3.947162 3.439716 2.437112 13 C 2.926867 2.593454 1.510906 2.509295 4.012459 14 H 3.779251 3.391285 2.139587 3.272742 4.852196 15 H 3.617586 3.267237 2.121876 3.157751 4.666109 16 C 2.510842 1.510897 2.594309 2.929969 3.498145 17 H 3.193936 2.129585 3.277938 3.653258 4.100696 18 H 3.245184 2.132802 3.384231 3.755612 4.142896 19 C 3.320330 3.618377 4.395083 3.751961 3.340896 20 C 3.784520 4.419603 3.577528 3.276782 4.101360 21 O 3.459349 4.178750 4.146860 3.420409 3.426977 22 O 3.682478 3.887353 5.261977 4.457358 3.418715 23 O 4.485212 5.281566 3.845961 3.642739 4.787941 6 7 8 9 10 6 H 0.000000 7 C 4.340365 0.000000 8 H 5.161229 1.081861 0.000000 9 C 3.935024 1.336540 2.192799 0.000000 10 H 4.451237 2.193069 2.722348 1.081871 0.000000 11 H 2.437849 4.628844 5.250685 3.828572 3.713959 12 H 4.304030 3.901475 3.791595 4.680789 5.292385 13 C 3.497057 4.063496 4.242285 3.791282 3.695052 14 H 4.171918 3.942764 4.046066 3.503412 3.117253 15 H 4.064119 5.161275 5.294056 4.862582 4.684356 16 C 4.015430 3.710084 3.613463 3.973344 4.145904 17 H 4.703309 3.215156 2.853822 3.635687 3.744582 18 H 4.827508 4.733185 4.504188 5.052840 5.164642 19 C 4.021551 1.488056 2.255942 2.290064 3.355699 20 C 3.241660 2.290227 3.355845 1.488833 2.256675 21 O 3.331403 2.325013 3.347074 2.325160 3.347135 22 O 4.717344 2.438003 2.831257 3.456653 4.499525 23 O 3.323842 3.456806 4.499640 2.438740 2.832056 11 12 13 14 15 11 H 0.000000 12 H 5.035096 0.000000 13 C 2.224303 3.573909 0.000000 14 H 2.508883 4.302600 1.099034 0.000000 15 H 2.562736 4.172446 1.100720 1.739669 0.000000 16 C 3.574041 2.223649 1.559326 2.191915 2.192082 17 H 4.176322 2.557162 2.195712 2.317877 2.947702 18 H 4.300023 2.512059 2.188494 2.822626 2.308135 19 C 5.077454 3.862479 4.806657 4.963528 5.871245 20 C 3.785888 5.127553 4.417406 4.372608 5.425774 21 O 4.600265 4.660953 4.961923 5.139932 5.981902 22 O 6.045766 3.807905 5.589975 5.860766 6.609039 23 O 3.726248 6.087632 4.914572 4.840581 5.807987 16 17 18 19 20 16 C 0.000000 17 H 1.100569 0.000000 18 H 1.098822 1.738684 0.000000 19 C 4.355162 4.121968 5.353685 0.000000 20 C 4.736282 4.680254 5.831824 2.266530 0.000000 21 O 4.903923 4.881092 5.957369 1.395095 1.394491 22 O 4.864236 4.633920 5.739050 1.198664 3.408377 23 O 5.526977 5.588038 6.600044 3.408499 1.198725 21 22 23 21 O 0.000000 22 O 2.276459 0.000000 23 O 2.276004 4.491706 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1382569 0.6718082 0.5512036 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 770.9828911212 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.98D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000218 -0.000014 0.000078 Rot= 1.000000 0.000098 -0.000008 0.000007 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274794831. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.708583925 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.06D-01 1.31D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 4.61D-02 6.12D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.79D-04 2.74D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.47D-07 1.35D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.01D-09 4.26D-06. 54 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 9.75D-13 1.24D-07. 10 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.20D-15 4.20D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 394 with 72 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 -0.000354339 -0.000048458 0.000149619 2 6 -0.000506433 -0.000009279 0.000134503 3 6 -0.000078130 -0.000039777 -0.000199350 4 6 0.000135990 0.000041622 -0.000217152 5 1 -0.000062204 -0.000010772 0.000020483 6 1 0.000022740 0.000025035 -0.000073319 7 6 0.000352143 0.000040546 -0.000138591 8 1 0.000039134 0.000003853 -0.000013965 9 6 0.000289715 0.000043218 -0.000127139 10 1 0.000024683 0.000006830 -0.000010175 11 1 0.000020666 0.000013277 -0.000029206 12 1 -0.000063621 -0.000021424 0.000036300 13 6 -0.000951960 -0.000078510 0.000431844 14 1 -0.000275886 0.000108866 0.000377176 15 1 0.000289786 0.000205418 0.000098323 16 6 0.000085498 -0.000046634 -0.000498113 17 1 0.000009390 -0.000199226 0.000271366 18 1 0.000318801 -0.000091191 -0.000168695 19 6 0.000192510 0.000017851 -0.000030514 20 6 0.000131466 0.000018416 -0.000041918 21 8 0.000112381 -0.000000556 0.000016042 22 8 0.000187778 0.000006850 0.000037262 23 8 0.000079889 0.000014046 -0.000024782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000951960 RMS 0.000204873 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 = 0.000000600 at pt 11 Maximum DWI gradient std dev = 0.203348300 at pt 36 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 = 0.27462 NET REACTION COORDINATE UP TO THIS POINT = 10.17407 # 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 -1.149970 0.733085 1.476376 2 6 0 -1.873263 1.427762 0.583613 3 6 0 -1.829773 -1.430775 0.557372 4 6 0 -1.105778 -0.730972 1.445581 5 1 0 -0.563198 1.252656 2.229466 6 1 0 -0.457164 -1.244333 2.150677 7 6 0 0.873614 0.672368 -1.497430 8 1 0 0.435235 1.366775 -2.201744 9 6 0 0.866975 -0.664117 -1.496662 10 1 0 0.423288 -1.355481 -2.200642 11 1 0 -1.782209 -2.518045 0.548175 12 1 0 -1.874528 2.515824 0.608919 13 6 0 -2.790452 -0.781752 -0.411648 14 1 0 -2.650971 -1.219936 -1.409642 15 1 0 -3.809345 -1.078728 -0.118215 16 6 0 -2.698210 0.771454 -0.498827 17 1 0 -2.285978 1.071716 -1.474470 18 1 0 -3.708935 1.201796 -0.483249 19 6 0 1.636068 1.134629 -0.306192 20 6 0 1.630402 -1.131839 -0.306977 21 8 0 2.059960 -0.000398 0.385574 22 8 0 1.902679 2.246346 0.054000 23 8 0 1.894585 -2.245342 0.049748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342667 0.000000 3 C 2.447241 2.858988 0.000000 4 C 1.465047 2.447888 1.342687 0.000000 5 H 1.086923 2.110868 3.406011 2.200829 0.000000 6 H 2.201100 3.406041 2.111263 1.086922 2.500481 7 C 3.597513 3.527988 3.994211 3.814272 4.036201 8 H 4.054998 3.618163 4.535336 4.480876 4.543734 9 C 3.854763 4.026464 3.475525 3.543024 4.427578 10 H 4.511951 4.557704 3.562105 4.002873 5.234634 11 H 3.439641 3.947017 1.088349 2.111049 4.304755 12 H 2.110836 1.088357 3.947190 3.439864 2.437489 13 C 2.924132 2.591087 1.511006 2.507989 4.009360 14 H 3.794258 3.404144 2.141953 3.283140 4.869868 15 H 3.591331 3.243989 2.121099 3.142557 4.635129 16 C 2.509970 1.510945 2.592210 2.928114 3.497631 17 H 3.180043 2.129039 3.255605 3.628946 4.088991 18 H 3.257011 2.135169 3.397731 3.772586 4.154163 19 C 3.331785 3.632229 4.397623 3.750586 3.358610 20 C 3.793251 4.429490 3.579004 3.273963 4.114760 21 O 3.468644 4.189165 4.147952 3.417491 3.442534 22 O 3.692124 3.899784 5.263630 4.455529 3.435204 23 O 4.491726 5.288987 3.846042 3.639209 4.798735 6 7 8 9 10 6 H 0.000000 7 C 4.330519 0.000000 8 H 5.153429 1.081867 0.000000 9 C 3.923401 1.336501 2.192730 0.000000 10 H 4.440892 2.193051 2.722283 1.081864 0.000000 11 H 2.438462 4.627811 5.250804 3.825779 3.711033 12 H 4.304035 3.922668 3.815121 4.696950 5.306656 13 C 3.496244 4.088859 4.269154 3.816788 3.722605 14 H 4.182015 4.001402 4.104043 3.562647 3.177282 15 H 4.051223 5.186393 5.323348 4.892851 4.725280 16 C 4.013173 3.710115 3.615635 3.970779 4.142919 17 H 4.674433 3.184812 2.832135 3.599267 3.709277 18 H 4.847177 4.723199 4.489386 5.044561 5.154063 19 C 4.009649 1.487975 2.255883 2.290024 3.355655 20 C 3.226554 2.290212 3.355837 1.488938 2.256791 21 O 3.316455 2.325023 3.347104 2.325198 3.347156 22 O 4.706353 2.437893 2.831152 3.456593 4.499463 23 O 3.308571 3.456757 4.499590 2.438778 2.832105 11 12 13 14 15 11 H 0.000000 12 H 5.035082 0.000000 13 C 2.225428 3.571342 0.000000 14 H 2.504572 4.316637 1.098841 0.000000 15 H 2.573905 4.146450 1.101108 1.740561 0.000000 16 C 3.571565 2.224497 1.558383 2.190307 2.191497 17 H 4.151055 2.568122 2.195319 2.321441 2.963862 18 H 4.314316 2.506901 2.187052 2.800406 2.311735 19 C 5.075095 3.881934 4.824699 5.014008 5.881054 20 C 3.781371 5.140900 4.435930 4.421966 5.443280 21 O 4.596438 4.675623 4.977205 5.186804 5.988767 22 O 6.043347 3.827251 5.604613 5.907038 6.611580 23 O 3.720431 6.098163 4.929965 4.882966 5.824432 16 17 18 19 20 16 C 0.000000 17 H 1.100895 0.000000 18 H 1.098636 1.739036 0.000000 19 C 4.353731 4.092832 5.348356 0.000000 20 C 4.732464 4.642922 5.829704 2.266476 0.000000 21 O 4.900827 4.847305 5.956531 1.395174 1.394384 22 O 4.863035 4.610946 5.733231 1.198639 3.408310 23 O 5.522297 5.550065 6.600476 3.408479 1.198721 21 22 23 21 O 0.000000 22 O 2.276519 0.000000 23 O 2.275939 4.491698 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1387452 0.6696991 0.5498046 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 770.6168082032 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.01D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000168 -0.000016 0.000092 Rot= 1.000000 0.000097 -0.000022 0.000027 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274794831. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.708756751 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.07D-01 1.32D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 4.61D-02 6.15D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.78D-04 2.73D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.42D-07 1.34D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.01D-09 4.32D-06. 55 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 9.80D-13 1.16D-07. 10 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.18D-15 4.27D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 395 with 72 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 -0.000409131 -0.000064656 0.000179105 2 6 -0.000553044 -0.000014882 0.000146949 3 6 -0.000053974 -0.000045867 -0.000266198 4 6 0.000197625 0.000043985 -0.000290529 5 1 -0.000076073 -0.000014750 0.000026022 6 1 0.000034470 0.000027631 -0.000088651 7 6 0.000378009 0.000048938 -0.000150503 8 1 0.000042289 0.000004896 -0.000015161 9 6 0.000288691 0.000060235 -0.000132629 10 1 0.000024926 0.000006194 -0.000011437 11 1 0.000029100 0.000016504 -0.000040564 12 1 -0.000074085 -0.000022906 0.000041875 13 6 -0.001119081 -0.000052980 0.000572666 14 1 -0.000314462 0.000109910 0.000432855 15 1 0.000332749 0.000236928 0.000114525 16 6 0.000193166 -0.000075795 -0.000602947 17 1 0.000030619 -0.000226705 0.000294390 18 1 0.000353710 -0.000098617 -0.000189780 19 6 0.000204585 0.000019916 -0.000030281 20 6 0.000127303 0.000021506 -0.000040543 21 8 0.000109206 -0.000002275 0.000023050 22 8 0.000195895 0.000008483 0.000049135 23 8 0.000057507 0.000014308 -0.000021352 ------------------------------------------------------------------- Cartesian Forces: Max 0.001119081 RMS 0.000238703 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 = 0.000000780 at pt 11 Maximum DWI gradient std dev = 0.180053389 at pt 16 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 = 0.27498 NET REACTION COORDINATE UP TO THIS POINT = 10.44906 # 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 -1.157371 0.732563 1.479037 2 6 0 -1.882016 1.427181 0.587101 3 6 0 -1.829076 -1.431122 0.553707 4 6 0 -1.102498 -0.731005 1.439826 5 1 0 -0.577083 1.251909 2.237322 6 1 0 -0.444851 -1.243380 2.137257 7 6 0 0.880060 0.673310 -1.499982 8 1 0 0.443765 1.368056 -2.205263 9 6 0 0.871704 -0.663121 -1.498887 10 1 0 0.428504 -1.354162 -2.203482 11 1 0 -1.775941 -2.518044 0.539336 12 1 0 -1.889679 2.515066 0.617013 13 6 0 -2.806379 -0.780473 -0.397623 14 1 0 -2.703677 -1.231525 -1.394132 15 1 0 -3.820969 -1.056882 -0.069829 16 6 0 -2.691526 0.768681 -0.505727 17 1 0 -2.250800 1.048870 -1.475176 18 1 0 -3.696667 1.211381 -0.521733 19 6 0 1.639527 1.134969 -0.306706 20 6 0 1.632456 -1.131442 -0.307590 21 8 0 2.061301 -0.000436 0.385902 22 8 0 1.905164 2.246503 0.054687 23 8 0 1.895166 -2.245172 0.049512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342816 0.000000 3 C 2.447235 2.858988 0.000000 4 C 1.465121 2.447969 1.342865 0.000000 5 H 1.086945 2.111114 3.405980 2.200911 0.000000 6 H 2.201201 3.405924 2.111623 1.086939 2.500793 7 C 3.609597 3.543064 3.998211 3.813806 4.052837 8 H 4.067131 3.634563 4.540167 4.481480 4.559844 9 C 3.864338 4.037782 3.478100 3.540921 4.441349 10 H 4.519996 4.567463 3.564362 4.000748 5.246289 11 H 3.439785 3.946940 1.088315 2.111378 4.304993 12 H 2.111085 1.088324 3.947161 3.440008 2.438006 13 C 2.920678 2.588023 1.511123 2.506367 4.005405 14 H 3.808387 3.416010 2.144492 3.293268 4.886441 15 H 3.563125 3.218954 2.120494 3.126554 4.601768 16 C 2.508829 1.511026 2.589469 2.925618 3.496955 17 H 3.165914 2.128875 3.231807 3.603303 4.077401 18 H 3.268083 2.137530 3.409881 3.788177 4.164832 19 C 3.342670 3.644934 4.399584 3.748458 3.376257 20 C 3.801274 4.438303 3.579643 3.270136 4.127833 21 O 3.477367 4.198609 4.148500 3.413812 3.457918 22 O 3.701338 3.911200 5.264835 4.453111 3.451762 23 O 4.497603 5.295496 3.845369 3.634786 4.809169 6 7 8 9 10 6 H 0.000000 7 C 4.319560 0.000000 8 H 5.144581 1.081872 0.000000 9 C 3.910442 1.336458 2.192665 0.000000 10 H 4.429112 2.193048 2.722261 1.081859 0.000000 11 H 2.439246 4.625787 5.249923 3.821664 3.706380 12 H 4.304020 3.942739 3.837426 4.712021 5.319783 13 C 3.495240 4.113212 4.295017 3.841204 3.748961 14 H 4.192033 4.059899 4.161988 3.621797 3.237382 15 H 4.037844 5.209471 5.350548 4.921223 4.764333 16 C 4.010149 3.708621 3.616313 3.966489 4.138045 17 H 4.643870 3.153402 2.809908 3.561111 3.672010 18 H 4.865221 4.710936 4.472359 5.033746 5.140751 19 C 3.996765 1.487893 2.255814 2.289972 3.355608 20 C 3.210142 2.290202 3.355836 1.489044 2.256880 21 O 3.300447 2.325042 3.347137 2.325235 3.347164 22 O 4.694566 2.437779 2.831030 3.456522 4.499404 23 O 3.292104 3.456720 4.499555 2.438831 2.832133 11 12 13 14 15 11 H 0.000000 12 H 5.034995 0.000000 13 C 2.226847 3.567969 0.000000 14 H 2.500825 4.329462 1.098648 0.000000 15 H 2.586159 4.118307 1.101474 1.741442 0.000000 16 C 3.568335 2.225616 1.557163 2.188660 2.190509 17 H 4.123909 2.580193 2.194604 2.326342 2.979031 18 H 4.327085 2.502307 2.185292 2.777570 2.316179 19 C 5.072052 3.900413 4.841824 5.064209 5.888747 20 C 3.775861 5.153382 4.453598 4.471313 5.459115 21 O 4.591984 4.689500 4.991660 5.233461 5.993736 22 O 6.040392 3.845669 5.618345 5.952913 6.611843 23 O 3.713679 6.107944 4.944673 4.925540 5.839561 16 17 18 19 20 16 C 0.000000 17 H 1.101171 0.000000 18 H 1.098429 1.739539 0.000000 19 C 4.351068 4.062927 5.341071 0.000000 20 C 4.727213 4.603986 5.825309 2.266421 0.000000 21 O 4.896520 4.812366 5.953695 1.395257 1.394278 22 O 4.860821 4.587684 5.725753 1.198614 3.408243 23 O 5.516279 5.510392 6.598687 3.408459 1.198722 21 22 23 21 O 0.000000 22 O 2.276580 0.000000 23 O 2.275873 4.491689 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1394176 0.6678934 0.5486074 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 770.3354954430 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.03D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000133 -0.000020 0.000107 Rot= 1.000000 0.000092 -0.000040 0.000046 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274794831. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.708959557 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.07D-01 1.32D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 4.61D-02 6.16D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.76D-04 2.72D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.36D-07 1.32D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.02D-09 4.36D-06. 55 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 9.87D-13 1.08D-07. 9 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.17D-15 4.23D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 394 with 72 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 -0.000453142 -0.000080758 0.000196858 2 6 -0.000587968 -0.000022268 0.000151831 3 6 -0.000046865 -0.000046834 -0.000311854 4 6 0.000244317 0.000041146 -0.000357906 5 1 -0.000086808 -0.000018300 0.000030687 6 1 0.000043438 0.000029793 -0.000102529 7 6 0.000410672 0.000060508 -0.000164857 8 1 0.000046320 0.000006133 -0.000016478 9 6 0.000290051 0.000074502 -0.000142116 10 1 0.000026993 0.000006741 -0.000013806 11 1 0.000033559 0.000018457 -0.000049820 12 1 -0.000082516 -0.000024498 0.000045404 13 6 -0.001250635 -0.000026687 0.000718451 14 1 -0.000329869 0.000111574 0.000467146 15 1 0.000349691 0.000253989 0.000123115 16 6 0.000282545 -0.000111494 -0.000672485 17 1 0.000051826 -0.000245791 0.000306070 18 1 0.000366663 -0.000100733 -0.000201056 19 6 0.000219804 0.000023456 -0.000032158 20 6 0.000123259 0.000026090 -0.000042041 21 8 0.000107287 -0.000002720 0.000027304 22 8 0.000207233 0.000011031 0.000060728 23 8 0.000034147 0.000016665 -0.000020489 ------------------------------------------------------------------- Cartesian Forces: Max 0.001250635 RMS 0.000266388 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 = 0.000000752 at pt 15 Maximum DWI gradient std dev = 0.160523386 at pt 12 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 = 0.27508 NET REACTION COORDINATE UP TO THIS POINT = 10.72413 # 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 -1.164644 0.731897 1.481608 2 6 0 -1.890429 1.426512 0.590319 3 6 0 -1.828511 -1.431466 0.549996 4 6 0 -1.098980 -0.731036 1.433756 5 1 0 -0.591071 1.250846 2.245288 6 1 0 -0.432074 -1.242304 2.123190 7 6 0 0.886361 0.674351 -1.502513 8 1 0 0.452199 1.369494 -2.208723 9 6 0 0.876077 -0.662020 -1.501055 10 1 0 0.433298 -1.352721 -2.206240 11 1 0 -1.769791 -2.517974 0.530189 12 1 0 -1.904716 2.514152 0.624932 13 6 0 -2.821950 -0.778779 -0.383218 14 1 0 -2.755883 -1.242136 -1.376989 15 1 0 -3.831094 -1.033822 -0.021885 16 6 0 -2.684365 0.765479 -0.512528 17 1 0 -2.215583 1.024618 -1.474923 18 1 0 -3.683059 1.219854 -0.559949 19 6 0 1.642884 1.135331 -0.307205 20 6 0 1.634215 -1.131015 -0.308207 21 8 0 2.062486 -0.000484 0.386209 22 8 0 1.907569 2.246662 0.055425 23 8 0 1.895398 -2.244989 0.049263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343000 0.000000 3 C 2.447194 2.858933 0.000000 4 C 1.465188 2.448018 1.343074 0.000000 5 H 1.086969 2.111424 3.405888 2.201003 0.000000 6 H 2.201308 3.405741 2.112051 1.086958 2.501196 7 C 3.621451 3.557563 4.002223 3.812921 4.069541 8 H 4.079124 3.650452 4.545058 4.481745 4.576101 9 C 3.873477 4.048379 3.480468 3.538181 4.454960 10 H 4.527612 4.576526 3.566346 3.997992 5.257756 11 H 3.439922 3.946788 1.088274 2.111768 4.305223 12 H 2.111406 1.088285 3.947065 3.440153 2.438680 13 C 2.916570 2.584340 1.511228 2.504456 4.000655 14 H 3.821050 3.426514 2.146890 3.302550 4.901251 15 H 3.533867 3.192839 2.120261 3.110469 4.567005 16 C 2.507440 1.511149 2.586119 2.922503 3.496142 17 H 3.151386 2.128960 3.206630 3.576246 4.065734 18 H 3.278485 2.139941 3.420646 3.802406 4.175009 19 C 3.353330 3.657135 4.401571 3.745943 3.393983 20 C 3.808870 4.446505 3.580120 3.265696 4.140712 21 O 3.485777 4.207554 4.149023 3.409681 3.473235 22 O 3.710391 3.922186 5.266073 4.450373 3.468479 23 O 4.503035 5.301429 3.844484 3.629763 4.819328 6 7 8 9 10 6 H 0.000000 7 C 4.307848 0.000000 8 H 5.135065 1.081875 0.000000 9 C 3.896555 1.336412 2.192605 0.000000 10 H 4.416449 2.193062 2.722282 1.081854 0.000000 11 H 2.440179 4.623630 5.248932 3.817216 3.701278 12 H 4.304000 3.962449 3.859390 4.726595 5.332406 13 C 3.494058 4.137146 4.320601 3.865048 3.774845 14 H 4.201350 4.117599 4.219501 3.680090 3.297084 15 H 4.024693 5.231109 5.376318 4.948095 4.801890 16 C 4.006372 3.706543 3.616621 3.961274 4.132222 17 H 4.611535 3.121779 2.788273 3.521903 3.633612 18 H 4.881634 4.697403 4.454347 5.021240 5.125701 19 C 3.983142 1.487814 2.255734 2.289922 3.355569 20 C 3.192746 2.290196 3.355841 1.489166 2.256964 21 O 3.283602 2.325068 3.347168 2.325287 3.347177 22 O 4.682143 2.437662 2.830882 3.456449 4.499352 23 O 3.274703 3.456691 4.499535 2.438912 2.832168 11 12 13 14 15 11 H 0.000000 12 H 5.034826 0.000000 13 C 2.228487 3.563857 0.000000 14 H 2.497492 4.340723 1.098474 0.000000 15 H 2.599320 4.088695 1.101808 1.742349 0.000000 16 C 3.564375 2.227000 1.555758 2.186990 2.189338 17 H 4.095017 2.593211 2.193568 2.332315 2.993054 18 H 4.338243 2.498330 2.183409 2.754742 2.321741 19 C 5.068946 3.918609 4.858429 5.113310 5.895004 20 C 3.770122 5.165465 4.470694 4.519691 5.473667 21 O 4.587464 4.703092 5.005544 5.278943 5.997384 22 O 6.037394 3.863859 5.631522 5.997608 6.610583 23 O 3.706673 6.117327 4.958849 4.967326 5.853606 16 17 18 19 20 16 C 0.000000 17 H 1.101415 0.000000 18 H 1.098223 1.740339 0.000000 19 C 4.347877 4.032815 5.332606 0.000000 20 C 4.721077 4.563872 5.819223 2.266363 0.000000 21 O 4.891525 4.776664 5.949430 1.395337 1.394177 22 O 4.858223 4.564618 5.717354 1.198589 3.408174 23 O 5.509334 5.469337 6.595109 3.408431 1.198725 21 22 23 21 O 0.000000 22 O 2.276639 0.000000 23 O 2.275797 4.491672 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1402393 0.6662372 0.5475144 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 770.1047891170 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.05D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000101 -0.000026 0.000118 Rot= 1.000000 0.000085 -0.000055 0.000053 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274794831. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.709184269 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.07D-01 1.33D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 4.60D-02 6.16D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.73D-04 2.70D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.28D-07 1.30D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.02D-09 4.39D-06. 55 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 9.93D-13 1.06D-07. 9 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.16D-15 4.17D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 394 with 72 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 -0.000484673 -0.000093109 0.000205055 2 6 -0.000617994 -0.000030600 0.000148495 3 6 -0.000056891 -0.000043982 -0.000326701 4 6 0.000273637 0.000039213 -0.000407841 5 1 -0.000094416 -0.000021318 0.000033482 6 1 0.000048419 0.000032413 -0.000113376 7 6 0.000442973 0.000074353 -0.000178998 8 1 0.000050431 0.000007842 -0.000017984 9 6 0.000301470 0.000085052 -0.000155215 10 1 0.000029564 0.000009404 -0.000016717 11 1 0.000034467 0.000019863 -0.000056008 12 1 -0.000089242 -0.000026798 0.000047055 13 6 -0.001325974 -0.000008494 0.000828594 14 1 -0.000326100 0.000121107 0.000483390 15 1 0.000349668 0.000261426 0.000127931 16 6 0.000341834 -0.000152146 -0.000706755 17 1 0.000061027 -0.000263537 0.000318581 18 1 0.000374310 -0.000103383 -0.000206666 19 6 0.000235115 0.000028370 -0.000034590 20 6 0.000117927 0.000031875 -0.000046984 21 8 0.000105058 -0.000002373 0.000028031 22 8 0.000221176 0.000014206 0.000071481 23 8 0.000008216 0.000020613 -0.000024261 ------------------------------------------------------------------- Cartesian Forces: Max 0.001325974 RMS 0.000284972 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 = 0.000000569 at pt 11 Maximum DWI gradient std dev = 0.143534676 at pt 70 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 = 0.27510 NET REACTION COORDINATE UP TO THIS POINT = 10.99923 # 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 -1.171912 0.731146 1.484075 2 6 0 -1.898793 1.425742 0.593338 3 6 0 -1.828278 -1.431812 0.546439 4 6 0 -1.095382 -0.731011 1.427465 5 1 0 -0.605203 1.249567 2.253254 6 1 0 -0.419049 -1.241012 2.108632 7 6 0 0.892759 0.675530 -1.505117 8 1 0 0.460848 1.371142 -2.212249 9 6 0 0.880439 -0.660777 -1.503350 10 1 0 0.438182 -1.351072 -2.209253 11 1 0 -1.764000 -2.517841 0.521043 12 1 0 -1.919986 2.513065 0.632687 13 6 0 -2.837226 -0.776828 -0.368483 14 1 0 -2.806928 -1.251620 -1.358373 15 1 0 -3.839897 -1.010038 0.025092 16 6 0 -2.677025 0.761760 -0.519100 17 1 0 -2.180498 0.998811 -1.473489 18 1 0 -3.668429 1.227117 -0.597901 19 6 0 1.646258 1.135741 -0.307698 20 6 0 1.635822 -1.130537 -0.308898 21 8 0 2.063574 -0.000531 0.386497 22 8 0 1.909993 2.246843 0.056235 23 8 0 1.895337 -2.244780 0.048962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343217 0.000000 3 C 2.447114 2.858809 0.000000 4 C 1.465253 2.448024 1.343303 0.000000 5 H 1.086994 2.111809 3.405719 2.201111 0.000000 6 H 2.201427 3.405487 2.112529 1.086976 2.501709 7 C 3.633350 3.571988 4.006721 3.811968 4.086412 8 H 4.091248 3.666362 4.550495 4.482010 4.592599 9 C 3.882564 4.058793 3.483285 3.535319 4.468626 10 H 4.535274 4.585484 3.568920 3.995248 5.269340 11 H 3.440046 3.946549 1.088227 2.112206 4.305430 12 H 2.111802 1.088240 3.946885 3.440301 2.439533 13 C 2.911912 2.580131 1.511311 2.502308 3.995211 14 H 3.831991 3.435427 2.149077 3.310788 4.913999 15 H 3.504069 3.166041 2.120450 3.094652 4.531420 16 C 2.505796 1.511302 2.582151 2.918745 3.495190 17 H 3.136252 2.129179 3.179951 3.547575 4.053770 18 H 3.288344 2.142455 3.430098 3.815356 4.184847 19 C 3.363961 3.669245 4.403893 3.743280 3.411819 20 C 3.816279 4.454447 3.580832 3.260990 4.153518 21 O 3.494052 4.216324 4.149777 3.405322 3.488537 22 O 3.719436 3.933134 5.267586 4.447490 3.485350 23 O 4.508182 5.307024 3.843658 3.624385 4.829292 6 7 8 9 10 6 H 0.000000 7 C 4.295714 0.000000 8 H 5.125191 1.081878 0.000000 9 C 3.882237 1.336365 2.192553 0.000000 10 H 4.403532 2.193071 2.722310 1.081849 0.000000 11 H 2.441234 4.621830 5.248335 3.813124 3.696684 12 H 4.303989 3.982245 3.881497 4.741129 5.345009 13 C 3.492728 4.161018 4.346325 3.888756 3.800853 14 H 4.209775 4.174102 4.276253 3.737217 3.356281 15 H 4.012068 5.251735 5.401122 4.973902 4.838446 16 C 4.001816 3.704460 3.617229 3.955745 4.126160 17 H 4.577237 3.090375 2.767870 3.482019 3.594548 18 H 4.896474 4.683132 4.435965 5.007613 5.109576 19 C 3.969018 1.487739 2.255643 2.289877 3.355532 20 C 3.174769 2.290187 3.355846 1.489293 2.257062 21 O 3.266184 2.325095 3.347193 2.325350 3.347204 22 O 4.669251 2.437542 2.830706 3.456377 4.499295 23 O 3.256712 3.456665 4.499525 2.439007 2.832234 11 12 13 14 15 11 H 0.000000 12 H 5.034562 0.000000 13 C 2.230291 3.559082 0.000000 14 H 2.494638 4.350154 1.098284 0.000000 15 H 2.613195 4.058015 1.102106 1.743377 0.000000 16 C 3.559677 2.228629 1.554222 2.185167 2.188078 17 H 4.064292 2.607069 2.192082 2.338826 3.005799 18 H 4.347827 2.495007 2.181588 2.732150 2.328602 19 C 5.066097 3.936933 4.874756 5.160841 5.900256 20 C 3.764599 5.177469 4.487407 4.566628 5.487219 21 O 4.583151 4.716727 5.019011 5.322742 6.000057 22 O 6.034608 3.882255 5.644383 6.040671 6.608289 23 O 3.699753 6.126541 4.972554 5.007819 5.866692 16 17 18 19 20 16 C 0.000000 17 H 1.101631 0.000000 18 H 1.098020 1.741470 0.000000 19 C 4.344575 4.002734 5.323389 0.000000 20 C 4.714406 4.522686 5.811810 2.266302 0.000000 21 O 4.886151 4.740292 5.944074 1.395411 1.394080 22 O 4.855637 4.541999 5.708461 1.198562 3.408106 23 O 5.501679 5.426892 6.589992 3.408396 1.198728 21 22 23 21 O 0.000000 22 O 2.276697 0.000000 23 O 2.275717 4.491653 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1411779 0.6646316 0.5464643 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 769.9025252504 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.07D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000069 -0.000031 0.000125 Rot= 1.000000 0.000080 -0.000062 0.000050 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274794831. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.709423115 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.07D-01 1.34D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 4.59D-02 6.16D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.69D-04 2.67D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.20D-07 1.28D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.02D-09 4.40D-06. 54 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.00D-12 1.11D-07. 8 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.14D-15 4.13D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 392 with 72 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 -0.000509176 -0.000098242 0.000205636 2 6 -0.000644298 -0.000040426 0.000137626 3 6 -0.000081636 -0.000042950 -0.000311368 4 6 0.000284585 0.000042135 -0.000438902 5 1 -0.000099406 -0.000023262 0.000034496 6 1 0.000050068 0.000035315 -0.000120493 7 6 0.000477345 0.000089149 -0.000193895 8 1 0.000054665 0.000009587 -0.000019621 9 6 0.000331180 0.000095976 -0.000174311 10 1 0.000032563 0.000012113 -0.000020490 11 1 0.000032715 0.000020712 -0.000059012 12 1 -0.000094944 -0.000029417 0.000046961 13 6 -0.001356779 0.000007235 0.000900613 14 1 -0.000318479 0.000131739 0.000482190 15 1 0.000342866 0.000264581 0.000132150 16 6 0.000378832 -0.000201518 -0.000711117 17 1 0.000052829 -0.000276097 0.000329717 18 1 0.000382382 -0.000107878 -0.000207700 19 6 0.000249770 0.000033645 -0.000035881 20 6 0.000115635 0.000037285 -0.000055578 21 8 0.000101809 -0.000001883 0.000027665 22 8 0.000236133 0.000017445 0.000082152 23 8 -0.000018660 0.000024756 -0.000030838 ------------------------------------------------------------------- Cartesian Forces: Max 0.001356779 RMS 0.000296057 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 = 0.000000542 at pt 13 Maximum DWI gradient std dev = 0.136219384 at pt 70 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 = 0.27511 NET REACTION COORDINATE UP TO THIS POINT = 11.27434 # 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 -1.179244 0.730363 1.486402 2 6 0 -1.907174 1.424862 0.596073 3 6 0 -1.828506 -1.432176 0.543156 4 6 0 -1.091893 -0.730892 1.421069 5 1 0 -0.619461 1.248163 2.261087 6 1 0 -0.406095 -1.239447 2.093827 7 6 0 0.899440 0.676858 -1.507856 8 1 0 0.469912 1.373002 -2.215921 9 6 0 0.885122 -0.659383 -1.505917 10 1 0 0.443594 -1.349182 -2.212754 11 1 0 -1.758752 -2.517668 0.512114 12 1 0 -1.935491 2.511794 0.640061 13 6 0 -2.852298 -0.774714 -0.353454 14 1 0 -2.856942 -1.259952 -1.338474 15 1 0 -3.847490 -0.985630 0.071216 16 6 0 -2.669741 0.757474 -0.525345 17 1 0 -2.146196 0.971544 -1.470908 18 1 0 -3.653049 1.233103 -0.635254 19 6 0 1.649716 1.136209 -0.308177 20 6 0 1.637408 -1.129999 -0.309705 21 8 0 2.064592 -0.000568 0.386791 22 8 0 1.912478 2.247057 0.057140 23 8 0 1.895023 -2.244541 0.048603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343465 0.000000 3 C 2.447005 2.858611 0.000000 4 C 1.465321 2.447974 1.343551 0.000000 5 H 1.087019 2.112273 3.405480 2.201245 0.000000 6 H 2.201562 3.405150 2.113049 1.086992 2.502340 7 C 3.645459 3.586518 4.012028 3.811268 4.103460 8 H 4.103644 3.682464 4.556782 4.482555 4.609329 9 C 3.891912 4.069319 3.487075 3.532839 4.482502 10 H 4.543332 4.594664 3.572725 3.993078 5.281244 11 H 3.440171 3.946216 1.088173 2.112692 4.305621 12 H 2.112273 1.088190 3.946611 3.440442 2.440578 13 C 2.906792 2.575460 1.511396 2.499976 3.989163 14 H 3.841348 3.442783 2.151249 3.318189 4.924815 15 H 3.473748 3.138594 2.120950 3.079012 4.495057 16 C 2.503886 1.511454 2.577584 2.914338 3.494084 17 H 3.120713 2.129563 3.152023 3.517581 4.041686 18 H 3.297557 2.144997 3.438215 3.826912 4.194242 19 C 3.374646 3.681365 4.406744 3.740691 3.429696 20 C 3.823673 4.462265 3.582072 3.256370 4.166303 21 O 3.502267 4.224994 4.150923 3.400956 3.503778 22 O 3.728524 3.944134 5.269528 4.444629 3.502268 23 O 4.513141 5.312339 3.843071 3.618904 4.839081 6 7 8 9 10 6 H 0.000000 7 C 4.283546 0.000000 8 H 5.115291 1.081881 0.000000 9 C 3.868058 1.336319 2.192509 0.000000 10 H 4.390974 2.193061 2.722314 1.081845 0.000000 11 H 2.442406 4.620742 5.248470 3.809953 3.693317 12 H 4.303986 4.002171 3.903773 4.755780 5.357773 13 C 3.491285 4.185122 4.372477 3.912772 3.827521 14 H 4.217554 4.229696 4.332473 3.793648 3.415533 15 H 3.999823 5.271687 5.425321 4.999140 4.874638 16 C 3.996480 3.702820 3.618611 3.950450 4.120462 17 H 4.541340 3.060083 2.749589 3.442389 3.555716 18 H 4.909592 4.668618 4.417792 4.993451 5.093053 19 C 3.954708 1.487665 2.255548 2.289834 3.355490 20 C 3.156714 2.290173 3.355848 1.489408 2.257172 21 O 3.248551 2.325117 3.347209 2.325410 3.347242 22 O 4.656133 2.437414 2.830508 3.456299 4.499220 23 O 3.238564 3.456635 4.499515 2.439090 2.832323 11 12 13 14 15 11 H 0.000000 12 H 5.034192 0.000000 13 C 2.232250 3.553694 0.000000 14 H 2.492498 4.357722 1.098062 0.000000 15 H 2.627615 4.026326 1.102378 1.744609 0.000000 16 C 3.554262 2.230456 1.552570 2.183170 2.186639 17 H 4.032008 2.621633 2.190137 2.345693 3.017130 18 H 4.355812 2.492284 2.179895 2.709913 2.336596 19 C 5.063728 3.955388 4.890992 5.207021 5.904694 20 C 3.759643 5.189443 4.503954 4.612422 5.500004 21 O 4.579242 4.730409 5.032204 5.365080 6.001887 22 O 6.032208 3.900865 5.657100 6.082288 6.605126 23 O 3.693172 6.135584 4.985891 5.047234 5.878931 16 17 18 19 20 16 C 0.000000 17 H 1.101823 0.000000 18 H 1.097815 1.742795 0.000000 19 C 4.341464 3.973412 5.313725 0.000000 20 C 4.707503 4.481131 5.803375 2.266242 0.000000 21 O 4.880628 4.703911 5.937839 1.395480 1.393990 22 O 4.853336 4.520476 5.699351 1.198534 3.408041 23 O 5.493504 5.383639 6.583523 3.408363 1.198731 21 22 23 21 O 0.000000 22 O 2.276758 0.000000 23 O 2.275641 4.491640 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1422074 0.6630042 0.5454112 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 769.7113821902 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.08D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000047 -0.000034 0.000134 Rot= 1.000000 0.000079 -0.000066 0.000043 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274794831. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.709669671 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.07D-01 1.35D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 4.58D-02 6.16D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.66D-04 2.63D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.12D-07 1.26D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.03D-09 4.41D-06. 53 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.01D-12 1.16D-07. 8 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.15D-15 4.02D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 391 with 72 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 -0.000528823 -0.000097661 0.000198197 2 6 -0.000655956 -0.000051848 0.000117234 3 6 -0.000119009 -0.000046520 -0.000277682 4 6 0.000276998 0.000047509 -0.000454172 5 1 -0.000102210 -0.000024103 0.000034003 6 1 0.000049419 0.000037667 -0.000124078 7 6 0.000517627 0.000102767 -0.000211000 8 1 0.000059453 0.000010935 -0.000021455 9 6 0.000371172 0.000107592 -0.000198398 10 1 0.000035636 0.000013224 -0.000023753 11 1 0.000028727 0.000020640 -0.000059002 12 1 -0.000098788 -0.000031497 0.000044450 13 6 -0.001366434 0.000029052 0.000953660 14 1 -0.000302719 0.000129680 0.000472672 15 1 0.000338025 0.000264965 0.000128711 16 6 0.000398161 -0.000259883 -0.000689685 17 1 0.000026613 -0.000268661 0.000326989 18 1 0.000382450 -0.000111897 -0.000200499 19 6 0.000264661 0.000038628 -0.000035726 20 6 0.000119716 0.000041928 -0.000066788 21 8 0.000098020 -0.000001433 0.000029321 22 8 0.000250617 0.000020602 0.000094537 23 8 -0.000043355 0.000028316 -0.000037536 ------------------------------------------------------------------- Cartesian Forces: Max 0.001366434 RMS 0.000301965 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 = 0.000000613 at pt 31 Maximum DWI gradient std dev = 0.130058119 at pt 70 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 = 0.27510 NET REACTION COORDINATE UP TO THIS POINT = 11.54944 # 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 -1.186751 0.729570 1.488550 2 6 0 -1.915565 1.423847 0.598368 3 6 0 -1.829343 -1.432586 0.540281 4 6 0 -1.088635 -0.730668 1.414630 5 1 0 -0.633967 1.246709 2.268718 6 1 0 -0.393320 -1.237562 2.078842 7 6 0 0.906691 0.678346 -1.510843 8 1 0 0.479757 1.375083 -2.219900 9 6 0 0.890365 -0.657829 -1.508841 10 1 0 0.449743 -1.347053 -2.216802 11 1 0 -1.754199 -2.517481 0.503522 12 1 0 -1.951190 2.510319 0.646820 13 6 0 -2.867302 -0.772483 -0.338091 14 1 0 -2.906104 -1.267470 -1.317239 15 1 0 -3.854013 -0.960561 0.116672 16 6 0 -2.662828 0.752628 -0.531206 17 1 0 -2.114032 0.943498 -1.467565 18 1 0 -3.637444 1.237699 -0.671115 19 6 0 1.653398 1.136740 -0.308654 20 6 0 1.639079 -1.129395 -0.310650 21 8 0 2.065588 -0.000597 0.387119 22 8 0 1.915109 2.247305 0.058181 23 8 0 1.894490 -2.244276 0.048190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343732 0.000000 3 C 2.446847 2.858324 0.000000 4 C 1.465396 2.447863 1.343809 0.000000 5 H 1.087043 2.112804 3.405149 2.201411 0.000000 6 H 2.201723 3.404721 2.113614 1.087006 2.503110 7 C 3.658071 3.601343 4.018585 3.811173 4.120891 8 H 4.116618 3.698997 4.564379 4.483732 4.626506 9 C 3.901748 4.080067 3.492272 3.531067 4.496755 10 H 4.551935 4.604102 3.578136 3.991721 5.293573 11 H 3.440293 3.945770 1.088115 2.113242 4.305805 12 H 2.112805 1.088136 3.946226 3.440572 2.441791 13 C 2.901213 2.570336 1.511500 2.497486 3.982508 14 H 3.849260 3.448754 2.153383 3.324825 4.933841 15 H 3.442801 3.110468 2.121683 3.063472 4.457806 16 C 2.501750 1.511580 2.572536 2.909387 3.492845 17 H 3.105517 2.130306 3.123823 3.487309 4.030179 18 H 3.305791 2.147349 3.444871 3.836826 4.202806 19 C 3.385584 3.693592 4.410399 3.738405 3.447750 20 C 3.831212 4.469995 3.584126 3.252076 4.179204 21 O 3.510555 4.233585 4.152655 3.396750 3.519060 22 O 3.737781 3.955243 5.272091 4.441932 3.519298 23 O 4.518013 5.317362 3.842906 3.613475 4.848795 6 7 8 9 10 6 H 0.000000 7 C 4.271600 0.000000 8 H 5.105621 1.081886 0.000000 9 C 3.854272 1.336276 2.192472 0.000000 10 H 4.378961 2.193040 2.722304 1.081844 0.000000 11 H 2.443730 4.620748 5.249728 3.808101 3.691534 12 H 4.303982 4.022328 3.926366 4.770584 5.370673 13 C 3.489764 4.209902 4.399551 3.937495 3.855188 14 H 4.224730 4.284984 4.388842 3.849876 3.475234 15 H 3.987886 5.291420 5.449437 5.024247 4.910885 16 C 3.990473 3.702253 3.621461 3.945927 4.115579 17 H 4.504983 3.032646 2.734962 3.404754 3.518653 18 H 4.920724 4.654802 4.401018 4.979545 5.076927 19 C 3.940369 1.487600 2.255460 2.289792 3.355450 20 C 3.138793 2.290150 3.355842 1.489501 2.257280 21 O 3.230826 2.325138 3.347223 2.325461 3.347284 22 O 4.642867 2.437288 2.830310 3.456220 4.499139 23 O 3.220419 3.456595 4.499495 2.439145 2.832400 11 12 13 14 15 11 H 0.000000 12 H 5.033698 0.000000 13 C 2.234352 3.547690 0.000000 14 H 2.490900 4.363608 1.097838 0.000000 15 H 2.642512 3.993595 1.102624 1.746089 0.000000 16 C 3.548222 2.232409 1.550828 2.181244 2.184876 17 H 3.999130 2.636677 2.188086 2.353371 3.027009 18 H 4.362082 2.489974 2.178269 2.688532 2.345177 19 C 5.062083 3.974004 4.907416 5.252288 5.908566 20 C 3.755529 5.201376 4.520577 4.657357 5.512274 21 O 4.575918 4.744118 5.045309 5.406249 6.003028 22 O 6.030368 3.919687 5.669886 6.122868 6.601257 23 O 3.687127 6.144412 4.999005 5.085691 5.890492 16 17 18 19 20 16 C 0.000000 17 H 1.101988 0.000000 18 H 1.097609 1.744039 0.000000 19 C 4.338996 3.946384 5.304205 0.000000 20 C 4.700752 4.440854 5.794374 2.266182 0.000000 21 O 4.875304 4.669089 5.931089 1.395542 1.393907 22 O 4.851695 4.501309 5.690521 1.198505 3.407981 23 O 5.485096 5.341130 6.576006 3.408333 1.198732 21 22 23 21 O 0.000000 22 O 2.276819 0.000000 23 O 2.275576 4.491639 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1433087 0.6612740 0.5443002 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 769.5111356811 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.10D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000045 -0.000033 0.000147 Rot= 1.000000 0.000085 -0.000068 0.000036 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274794831. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.709914866 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.07D-01 1.36D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 4.56D-02 6.15D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.63D-04 2.59D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.03D-07 1.24D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.03D-09 4.40D-06. 53 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.01D-12 1.19D-07. 8 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.16D-15 4.21D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 391 with 72 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 -0.000531264 -0.000092666 0.000178351 2 6 -0.000635955 -0.000062622 0.000084928 3 6 -0.000163468 -0.000049960 -0.000229443 4 6 0.000248557 0.000051246 -0.000445293 5 1 -0.000101462 -0.000024017 0.000030718 6 1 0.000044591 0.000039658 -0.000123457 7 6 0.000556686 0.000113536 -0.000228562 8 1 0.000064471 0.000011906 -0.000023427 9 6 0.000410373 0.000116200 -0.000220791 10 1 0.000037906 0.000013967 -0.000025293 11 1 0.000022135 0.000020074 -0.000055228 12 1 -0.000098091 -0.000032979 0.000038275 13 6 -0.001338052 0.000046506 0.000971325 14 1 -0.000278874 0.000120317 0.000460116 15 1 0.000334514 0.000253874 0.000106430 16 6 0.000365643 -0.000309234 -0.000632469 17 1 0.000000589 -0.000243641 0.000306063 18 1 0.000358974 -0.000112611 -0.000176842 19 6 0.000280188 0.000042793 -0.000035339 20 6 0.000126467 0.000045253 -0.000076623 21 8 0.000095324 -0.000001094 0.000032182 22 8 0.000264159 0.000022653 0.000107258 23 8 -0.000063411 0.000030842 -0.000042877 ------------------------------------------------------------------- Cartesian Forces: Max 0.001338052 RMS 0.000298046 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= -0.0000137826 Current lowest Hessian eigenvalue = 0.0000050006 Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000644 at pt 32 Maximum DWI gradient std dev = 0.125536065 at pt 70 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 = 0.27508 NET REACTION COORDINATE UP TO THIS POINT = 11.82452 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.194484 0.728774 1.490448 2 6 0 -1.923995 1.422668 0.600129 3 6 0 -1.830970 -1.433065 0.537957 4 6 0 -1.085743 -0.730350 1.408209 5 1 0 -0.648664 1.245266 2.275961 6 1 0 -0.380852 -1.235348 2.063735 7 6 0 0.914870 0.680028 -1.514225 8 1 0 0.490877 1.377423 -2.224410 9 6 0 0.896396 -0.656080 -1.512206 10 1 0 0.456786 -1.344653 -2.221434 11 1 0 -1.750577 -2.517311 0.495448 12 1 0 -1.967008 2.508620 0.652749 13 6 0 -2.882397 -0.770219 -0.322356 14 1 0 -2.954428 -1.274513 -1.294625 15 1 0 -3.859700 -0.935147 0.161305 16 6 0 -2.656773 0.747262 -0.536557 17 1 0 -2.085187 0.915385 -1.463771 18 1 0 -3.622429 1.240835 -0.704507 19 6 0 1.657514 1.137347 -0.309167 20 6 0 1.640933 -1.128713 -0.311750 21 8 0 2.066633 -0.000619 0.387502 22 8 0 1.918032 2.247586 0.059397 23 8 0 1.893748 -2.243981 0.047725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344003 0.000000 3 C 2.446610 2.857923 0.000000 4 C 1.465480 2.447682 1.344065 0.000000 5 H 1.087066 2.113375 3.404697 2.201611 0.000000 6 H 2.201915 3.404186 2.114221 1.087017 2.504038 7 C 3.671487 3.616789 4.026941 3.812118 4.138797 8 H 4.130540 3.716406 4.573892 4.486018 4.644282 9 C 3.912229 4.091180 3.499343 3.530328 4.511379 10 H 4.561126 4.613828 3.585511 3.991375 5.306248 11 H 3.440397 3.945182 1.088053 2.113851 4.305975 12 H 2.113382 1.088077 3.945702 3.440680 2.443136 13 C 2.895219 2.564813 1.511622 2.494878 3.975299 14 H 3.855800 3.453501 2.155378 3.330678 4.941146 15 H 3.411543 3.082013 2.122624 3.048204 4.420036 16 C 2.499476 1.511684 2.567169 2.904064 3.491527 17 H 3.091211 2.131431 3.096249 3.457688 4.019703 18 H 3.312846 2.149375 3.450040 3.844986 4.210283 19 C 3.396975 3.706135 4.415219 3.736727 3.465975 20 C 3.838981 4.477698 3.587304 3.248341 4.192169 21 O 3.519004 4.242177 4.155219 3.392908 3.534309 22 O 3.747326 3.966618 5.275531 4.439601 3.536344 23 O 4.522821 5.322089 3.843363 3.608235 4.858368 6 7 8 9 10 6 H 0.000000 7 C 4.260206 0.000000 8 H 5.096535 1.081892 0.000000 9 C 3.841128 1.336237 2.192445 0.000000 10 H 4.367638 2.193016 2.722291 1.081847 0.000000 11 H 2.445220 4.622377 5.252684 3.808060 3.691751 12 H 4.303960 4.042864 3.949538 4.785545 5.383626 13 C 3.488195 4.235919 4.428223 3.963338 3.884150 14 H 4.231242 4.340498 4.446053 3.906232 3.535574 15 H 3.976398 5.311563 5.474224 5.049650 4.947443 16 C 3.983977 3.703645 3.626796 3.942876 4.112077 17 H 4.469195 3.009698 2.725465 3.370710 3.484746 18 H 4.929753 4.642976 4.387260 4.966935 5.062195 19 C 3.926229 1.487557 2.255401 2.289756 3.355419 20 C 3.121204 2.290122 3.355832 1.489568 2.257372 21 O 3.213175 2.325168 3.347251 2.325505 3.347324 22 O 4.629586 2.437183 2.830147 3.456148 4.499068 23 O 3.202412 3.456548 4.499468 2.439165 2.832443 11 12 13 14 15 11 H 0.000000 12 H 5.033047 0.000000 13 C 2.236549 3.541123 0.000000 14 H 2.489612 4.367992 1.097637 0.000000 15 H 2.657686 3.960218 1.102837 1.747689 0.000000 16 C 3.541703 2.234414 1.549044 2.179642 2.182783 17 H 3.966598 2.651795 2.186237 2.362169 3.035496 18 H 4.366621 2.487938 2.176700 2.668603 2.353896 19 C 5.061522 3.992848 4.924406 5.296999 5.912378 20 C 3.752614 5.213223 4.537527 4.701558 5.524329 21 O 4.573454 4.757825 5.058565 5.446413 6.003826 22 O 6.029351 3.938749 5.683045 6.162745 6.597147 23 O 3.681884 6.152943 5.012035 5.123142 5.901534 16 17 18 19 20 16 C 0.000000 17 H 1.102135 0.000000 18 H 1.097412 1.745139 0.000000 19 C 4.337850 3.923033 5.295734 0.000000 20 C 4.694688 4.403347 5.785499 2.266121 0.000000 21 O 4.870705 4.637228 5.924450 1.395597 1.393832 22 O 4.851286 4.485595 5.682763 1.198474 3.407921 23 O 5.476875 5.300768 6.567953 3.408307 1.198733 21 22 23 21 O 0.000000 22 O 2.276875 0.000000 23 O 2.275524 4.491648 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1444626 0.6593424 0.5430625 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 769.2772913783 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.11D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000061 -0.000031 0.000161 Rot= 1.000000 0.000093 -0.000071 0.000029 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274794831. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.710146917 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.07D-01 1.37D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 4.55D-02 6.14D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.59D-04 2.55D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.93D-07 1.21D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.03D-09 4.37D-06. 53 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.02D-12 1.20D-07. 8 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.15D-15 4.37D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 391 with 72 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 -0.000502166 -0.000083742 0.000143066 2 6 -0.000583064 -0.000070495 0.000047353 3 6 -0.000209953 -0.000049179 -0.000167983 4 6 0.000198187 0.000050424 -0.000407458 5 1 -0.000094366 -0.000022502 0.000024194 6 1 0.000034662 0.000040541 -0.000117440 7 6 0.000585335 0.000120431 -0.000241763 8 1 0.000068634 0.000012208 -0.000024732 9 6 0.000440871 0.000121140 -0.000236702 10 1 0.000041055 0.000014831 -0.000026057 11 1 0.000012994 0.000018953 -0.000047504 12 1 -0.000091176 -0.000033133 0.000029056 13 6 -0.001258603 0.000044738 0.000930848 14 1 -0.000243922 0.000116688 0.000443262 15 1 0.000324432 0.000224047 0.000068509 16 6 0.000263477 -0.000328231 -0.000540731 17 1 -0.000019496 -0.000214179 0.000277651 18 1 0.000313180 -0.000109255 -0.000139836 19 6 0.000294123 0.000045666 -0.000035317 20 6 0.000132155 0.000046480 -0.000082722 21 8 0.000094498 -0.000000706 0.000033785 22 8 0.000277028 0.000022765 0.000116584 23 8 -0.000077884 0.000032509 -0.000046062 ------------------------------------------------------------------- Cartesian Forces: Max 0.001258603 RMS 0.000281533 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000573 at pt 32 Maximum DWI gradient std dev = 0.125488550 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27502 NET REACTION COORDINATE UP TO THIS POINT = 12.09954 # OF POINTS ALONG THE PATH = 44 # 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 -1.202332 0.728002 1.491936 2 6 0 -1.932549 1.421312 0.601356 3 6 0 -1.833655 -1.433634 0.536372 4 6 0 -1.083419 -0.729958 1.401908 5 1 0 -0.663062 1.243927 2.282355 6 1 0 -0.369006 -1.232867 2.048685 7 6 0 0.924353 0.681965 -1.518149 8 1 0 0.503813 1.380101 -2.229673 9 6 0 0.903533 -0.654076 -1.516160 10 1 0 0.465153 -1.341905 -2.226875 11 1 0 -1.748334 -2.517207 0.488289 12 1 0 -1.982785 2.506708 0.657658 13 6 0 -2.897764 -0.768093 -0.306301 14 1 0 -3.001529 -1.281154 -1.270863 15 1 0 -3.864968 -0.910326 0.204486 16 6 0 -2.652253 0.741442 -0.541134 17 1 0 -2.060550 0.887622 -1.459558 18 1 0 -3.609001 1.242539 -0.734605 19 6 0 1.662288 1.138046 -0.309742 20 6 0 1.643079 -1.127930 -0.313047 21 8 0 2.067802 -0.000637 0.387953 22 8 0 1.921449 2.247902 0.060828 23 8 0 1.892786 -2.243649 0.047199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344258 0.000000 3 C 2.446291 2.857397 0.000000 4 C 1.465569 2.447420 1.344308 0.000000 5 H 1.087085 2.113959 3.404126 2.201843 0.000000 6 H 2.202137 3.403541 2.114850 1.087026 2.505110 7 C 3.685854 3.633293 4.037749 3.814631 4.156864 8 H 4.145665 3.735275 4.586051 4.489993 4.662460 9 C 3.923449 4.102982 3.508959 3.531127 4.526075 10 H 4.571059 4.624200 3.595618 3.992571 5.319074 11 H 3.440466 3.944446 1.087991 2.114490 4.306114 12 H 2.113983 1.088016 3.945028 3.440752 2.444571 13 C 2.889021 2.559096 1.511745 2.492243 3.967777 14 H 3.860943 3.457057 2.157147 3.335666 4.946698 15 H 3.381017 3.054224 2.123731 3.033704 4.382984 16 C 2.497164 1.511780 2.561655 2.898563 3.490195 17 H 3.077879 2.132738 3.069764 3.429189 4.010217 18 H 3.318778 2.151103 3.453858 3.851492 4.216706 19 C 3.408846 3.719299 4.421658 3.736053 3.483881 20 C 3.846922 4.485518 3.592025 3.245496 4.204771 21 O 3.527531 4.250916 4.158951 3.389722 3.548988 22 O 3.757150 3.978532 5.280213 4.437948 3.552864 23 O 4.527442 5.326557 3.844707 3.603373 4.867388 6 7 8 9 10 6 H 0.000000 7 C 4.249902 0.000000 8 H 5.088592 1.081903 0.000000 9 C 3.829161 1.336205 2.192431 0.000000 10 H 4.357537 2.192990 2.722282 1.081851 0.000000 11 H 2.446816 4.626418 5.258184 3.810705 3.694993 12 H 4.303912 4.063899 3.973549 4.800716 5.396736 13 C 3.486630 4.263780 4.459241 3.990817 3.914981 14 H 4.236970 4.396309 4.504334 3.962690 3.596601 15 H 3.965709 5.332959 5.500676 5.075912 4.984749 16 C 3.977219 3.708127 3.635905 3.942304 4.110995 17 H 4.434588 2.992553 2.722420 3.341531 3.455249 18 H 4.936791 4.634596 4.378286 4.956908 5.050242 19 C 3.912744 1.487550 2.255391 2.289728 3.355397 20 C 3.104397 2.290099 3.355831 1.489612 2.257439 21 O 3.196007 2.325220 3.347307 2.325543 3.347359 22 O 4.616656 2.437115 2.830046 3.456084 4.499010 23 O 3.184860 3.456500 4.499440 2.439150 2.832436 11 12 13 14 15 11 H 0.000000 12 H 5.032234 0.000000 13 C 2.238742 3.534222 0.000000 14 H 2.488563 4.370919 1.097443 0.000000 15 H 2.672593 3.927352 1.103003 1.749198 0.000000 16 C 3.534908 2.236393 1.547293 2.178392 2.180588 17 H 3.935029 2.666475 2.184564 2.371632 3.042628 18 H 4.369582 2.486181 2.175303 2.650588 2.362676 19 C 5.062615 4.011939 4.942413 5.341112 5.916994 20 C 3.751521 5.224916 4.555083 4.744815 5.536584 21 O 4.572318 4.771455 5.072260 5.485391 6.004911 22 O 6.029618 3.958059 5.697001 6.201883 6.593759 23 O 3.677927 6.161055 5.025097 5.159264 5.912209 16 17 18 19 20 16 C 0.000000 17 H 1.102263 0.000000 18 H 1.097222 1.746202 0.000000 19 C 4.338905 3.904397 5.289415 0.000000 20 C 4.690037 4.369646 5.777644 2.266060 0.000000 21 O 4.867526 4.609295 5.918760 1.395643 1.393765 22 O 4.852888 4.474176 5.677089 1.198443 3.407860 23 O 5.469395 5.263464 6.560060 3.408284 1.198733 21 22 23 21 O 0.000000 22 O 2.276918 0.000000 23 O 2.275488 4.491663 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1456406 0.6570922 0.5416154 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 768.9806703464 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.11D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000087 -0.000034 0.000170 Rot= 1.000000 0.000099 -0.000075 0.000023 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274794831. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.710355324 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.07D-01 1.38D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 4.54D-02 6.11D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.55D-04 2.51D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.82D-07 1.19D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.03D-09 3.92D-06. 53 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.03D-12 1.19D-07. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.13D-15 4.48D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 390 with 72 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 -0.000438301 -0.000070350 0.000093628 2 6 -0.000511667 -0.000073983 0.000015448 3 6 -0.000254601 -0.000044479 -0.000094571 4 6 0.000131263 0.000044010 -0.000346765 5 1 -0.000079427 -0.000018734 0.000015668 6 1 0.000021174 0.000039198 -0.000106074 7 6 0.000597726 0.000123400 -0.000245102 8 1 0.000070998 0.000011583 -0.000024549 9 6 0.000461464 0.000123228 -0.000246255 10 1 0.000046244 0.000014839 -0.000027174 11 1 0.000002047 0.000016499 -0.000036320 12 1 -0.000079102 -0.000030945 0.000019106 13 6 -0.001131398 0.000023960 0.000835071 14 1 -0.000200002 0.000116145 0.000409275 15 1 0.000297359 0.000179303 0.000029187 16 6 0.000115284 -0.000314561 -0.000423170 17 1 -0.000038687 -0.000185293 0.000246133 18 1 0.000254723 -0.000101501 -0.000099147 19 6 0.000302295 0.000047186 -0.000034778 20 6 0.000136150 0.000045418 -0.000085546 21 8 0.000093811 -0.000000138 0.000033529 22 8 0.000289094 0.000021074 0.000119699 23 8 -0.000086446 0.000034143 -0.000047293 ------------------------------------------------------------------- Cartesian Forces: Max 0.001131398 RMS 0.000254896 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000445 at pt 13 Maximum DWI gradient std dev = 0.128836174 at pt 70 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27491 NET REACTION COORDINATE UP TO THIS POINT = 12.37445 # OF POINTS ALONG THE PATH = 45 # 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 -1.209979 0.727307 1.492752 2 6 0 -1.941284 1.419794 0.602088 3 6 0 -1.837755 -1.434334 0.535806 4 6 0 -1.081943 -0.729534 1.395895 5 1 0 -0.676224 1.242835 2.287179 6 1 0 -0.358333 -1.230272 2.034080 7 6 0 0.935456 0.684224 -1.522702 8 1 0 0.519010 1.383209 -2.235822 9 6 0 0.912181 -0.651748 -1.520900 10 1 0 0.475543 -1.338733 -2.233508 11 1 0 -1.748168 -2.517270 0.482749 12 1 0 -1.998211 2.504640 0.661354 13 6 0 -2.913540 -0.766360 -0.290135 14 1 0 -3.046577 -1.287333 -1.246595 15 1 0 -3.870419 -0.887459 0.245197 16 6 0 -2.650082 0.735283 -0.544567 17 1 0 -2.041225 0.860690 -1.454933 18 1 0 -3.598351 1.242875 -0.760457 19 6 0 1.667906 1.138861 -0.310375 20 6 0 1.645651 -1.127023 -0.314600 21 8 0 2.069150 -0.000650 0.388501 22 8 0 1.925585 2.248255 0.062498 23 8 0 1.891603 -2.243267 0.046596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344480 0.000000 3 C 2.445923 2.856773 0.000000 4 C 1.465660 2.447081 1.344526 0.000000 5 H 1.087096 2.114526 3.403482 2.202097 0.000000 6 H 2.202374 3.402820 2.115457 1.087028 2.506266 7 C 3.701042 3.651222 4.051721 3.819270 4.174297 8 H 4.161956 3.756077 4.601610 4.496232 4.680366 9 C 3.935410 4.115899 3.522020 3.534158 4.540258 10 H 4.581977 4.635852 3.609652 3.996180 5.331760 11 H 3.440498 3.943603 1.087930 2.115111 4.306207 12 H 2.114580 1.087954 3.944239 3.440782 2.446039 13 C 2.883027 2.553549 1.511846 2.489739 3.960428 14 H 3.864697 3.459456 2.158660 3.339713 4.950543 15 H 3.352880 3.028589 2.124912 3.020703 4.348646 16 C 2.494921 1.511875 2.556231 2.893120 3.488912 17 H 3.065551 2.133991 3.044926 3.402390 4.001582 18 H 3.323715 2.152604 3.456507 3.856496 4.222193 19 C 3.420945 3.733331 4.430238 3.736834 3.500435 20 C 3.854826 4.493628 3.598854 3.244004 4.216229 21 O 3.535814 4.259913 4.164259 3.387551 3.562066 22 O 3.767051 3.991263 5.286607 4.437386 3.567841 23 O 4.531610 5.330817 3.847312 3.599163 4.875126 6 7 8 9 10 6 H 0.000000 7 C 4.241448 0.000000 8 H 5.082527 1.081918 0.000000 9 C 3.819264 1.336177 2.192430 0.000000 10 H 4.349646 2.192970 2.722290 1.081855 0.000000 11 H 2.448394 4.633922 5.267301 3.817360 3.702957 12 H 4.303852 4.085390 3.998454 4.816160 5.410286 13 C 3.485150 4.293971 4.493189 4.020455 3.948442 14 H 4.241785 4.451950 4.563308 4.018827 3.658137 15 H 3.956308 5.356500 5.529782 5.103717 5.023447 16 C 3.970509 3.716913 3.650110 3.945479 4.113830 17 H 4.401983 2.982677 2.727200 3.318799 3.431874 18 H 4.942025 4.631254 4.375964 4.951037 5.042935 19 C 3.900628 1.487587 2.255442 2.289710 3.355390 20 C 3.089160 2.290088 3.355843 1.489639 2.257472 21 O 3.180027 2.325299 3.347398 2.325579 3.347384 22 O 4.604733 2.437090 2.830023 3.456032 4.498971 23 O 3.168353 3.456461 4.499419 2.439107 2.832363 11 12 13 14 15 11 H 0.000000 12 H 5.031302 0.000000 13 C 2.240787 3.527407 0.000000 14 H 2.487819 4.372459 1.097237 0.000000 15 H 2.686385 3.896754 1.103116 1.750446 0.000000 16 C 3.528162 2.238260 1.545664 2.177390 2.178587 17 H 3.905266 2.680129 2.182883 2.380786 3.048347 18 H 4.371204 2.484763 2.174211 2.634907 2.371431 19 C 5.066152 4.031132 4.961847 5.384169 5.923486 20 C 3.753207 5.236334 4.573500 4.786577 5.549576 21 O 4.573202 4.784805 5.086655 5.522658 6.007117 22 O 6.031857 3.977504 5.712213 6.239912 6.592401 23 O 3.676036 6.168566 5.038257 5.193435 5.922715 16 17 18 19 20 16 C 0.000000 17 H 1.102361 0.000000 18 H 1.097029 1.747285 0.000000 19 C 4.343127 3.891664 5.286479 0.000000 20 C 4.687685 4.341016 5.771895 2.265997 0.000000 21 O 4.866556 4.586430 5.914984 1.395675 1.393706 22 O 4.857401 4.468055 5.674674 1.198410 3.407794 23 O 5.463345 5.230322 6.553176 3.408263 1.198731 21 22 23 21 O 0.000000 22 O 2.276942 0.000000 23 O 2.275467 4.491679 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1467966 0.6544040 0.5398710 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 768.5888256141 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.12D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000123 -0.000043 0.000167 Rot= 1.000000 0.000100 -0.000078 0.000017 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274794831. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.710534563 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.07D-01 1.39D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 4.53D-02 6.08D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.52D-04 2.46D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.72D-07 1.16D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.03D-09 4.19D-06. 53 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.03D-12 1.17D-07. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.13D-15 4.55D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 390 with 72 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 -0.000351217 -0.000052690 0.000036349 2 6 -0.000434833 -0.000072820 -0.000006280 3 6 -0.000292152 -0.000039221 -0.000014735 4 6 0.000058331 0.000031695 -0.000276416 5 1 -0.000058377 -0.000012531 0.000007376 6 1 0.000007403 0.000034818 -0.000090564 7 6 0.000591149 0.000122844 -0.000236522 8 1 0.000071169 0.000010039 -0.000022502 9 6 0.000474135 0.000122046 -0.000250917 10 1 0.000050519 0.000014636 -0.000027642 11 1 -0.000009112 0.000011773 -0.000022826 12 1 -0.000064341 -0.000026069 0.000010441 13 6 -0.000976959 -0.000006031 0.000709630 14 1 -0.000150920 0.000106710 0.000349621 15 1 0.000249522 0.000131782 0.000001848 16 6 -0.000037613 -0.000281258 -0.000292385 17 1 -0.000055453 -0.000152883 0.000205547 18 1 0.000187909 -0.000087312 -0.000062277 19 6 0.000301056 0.000047312 -0.000032357 20 6 0.000139300 0.000041945 -0.000086280 21 8 0.000090225 0.000000483 0.000032446 22 8 0.000298314 0.000018162 0.000116351 23 8 -0.000088053 0.000036570 -0.000047905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000976959 RMS 0.000224011 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000391 at pt 15 Maximum DWI gradient std dev = 0.130060758 at pt 70 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27470 NET REACTION COORDINATE UP TO THIS POINT = 12.64914 # OF POINTS ALONG THE PATH = 46 # 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 -1.216967 0.726765 1.492586 2 6 0 -1.950114 1.418157 0.602324 3 6 0 -1.843629 -1.435231 0.536625 4 6 0 -1.081612 -0.729143 1.390443 5 1 0 -0.686982 1.242185 2.289612 6 1 0 -0.349538 -1.227792 2.020552 7 6 0 0.948298 0.686855 -1.527863 8 1 0 0.536602 1.386811 -2.242816 9 6 0 0.922637 -0.649049 -1.526569 10 1 0 0.488437 -1.335068 -2.241600 11 1 0 -1.750873 -2.517653 0.479773 12 1 0 -2.012734 2.502521 0.663593 13 6 0 -2.929683 -0.765324 -0.274294 14 1 0 -3.088174 -1.293104 -1.222870 15 1 0 -3.876733 -0.867990 0.282057 16 6 0 -2.651033 0.729002 -0.546508 17 1 0 -2.028649 0.835591 -1.450182 18 1 0 -3.591809 1.241938 -0.780782 19 6 0 1.674456 1.139801 -0.311026 20 6 0 1.648771 -1.125979 -0.316466 21 8 0 2.070689 -0.000660 0.389178 22 8 0 1.930623 2.248645 0.064410 23 8 0 1.890248 -2.242823 0.045875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344654 0.000000 3 C 2.445566 2.856130 0.000000 4 C 1.465750 2.446697 1.344706 0.000000 5 H 1.087103 2.115043 3.402844 2.202356 0.000000 6 H 2.202607 3.402097 2.115981 1.087023 2.507399 7 C 3.716595 3.670599 4.069425 3.826499 4.189946 8 H 4.178983 3.778831 4.621116 4.505158 4.696911 9 C 3.947919 4.130161 3.539362 3.540111 4.553117 10 H 4.593877 4.649160 3.628651 4.002991 5.343756 11 H 3.440508 3.942755 1.087876 2.115655 4.306247 12 H 2.115133 1.087898 3.943426 3.440779 2.447449 13 C 2.877775 2.548647 1.511912 2.487574 3.953911 14 H 3.867168 3.460846 2.159842 3.342716 4.952872 15 H 3.329111 3.006809 2.126048 3.010066 4.319447 16 C 2.492881 1.511965 2.551271 2.888088 3.487754 17 H 3.054596 2.135026 3.022957 3.378524 3.993927 18 H 3.327684 2.153880 3.458168 3.860113 4.226741 19 C 3.432776 3.748227 4.441421 3.739500 3.514284 20 C 3.862356 4.502087 3.608360 3.244381 4.225588 21 O 3.543351 4.269114 4.171524 3.386771 3.572263 22 O 3.776656 4.004895 5.295178 4.438372 3.579992 23 O 4.534999 5.334866 3.851607 3.595975 4.880753 6 7 8 9 10 6 H 0.000000 7 C 4.235741 0.000000 8 H 5.079144 1.081937 0.000000 9 C 3.812537 1.336151 2.192431 0.000000 10 H 4.345072 2.192958 2.722305 1.081860 0.000000 11 H 2.449792 4.645966 5.281086 3.829458 3.717377 12 H 4.303812 4.106925 4.023822 4.831729 5.424306 13 C 3.483869 4.326545 4.530110 4.052417 3.984777 14 H 4.245489 4.506258 4.621822 4.073530 3.719102 15 H 3.948788 5.382776 5.562072 5.133519 5.063766 16 C 3.964306 3.730954 3.670313 3.953564 4.121893 17 H 4.372981 2.981672 2.740917 3.304555 3.416699 18 H 4.945641 4.634524 4.382044 4.950985 5.042158 19 C 3.890798 1.487669 2.255557 2.289707 3.355403 20 C 3.076566 2.290091 3.355869 1.489658 2.257484 21 O 3.166186 2.325401 3.347520 2.325622 3.347411 22 O 4.594698 2.437105 2.830078 3.455991 4.498953 23 O 3.153772 3.456434 4.499411 2.439051 2.832250 11 12 13 14 15 11 H 0.000000 12 H 5.030359 0.000000 13 C 2.242513 3.521255 0.000000 14 H 2.487345 4.372881 1.097027 0.000000 15 H 2.698103 3.870453 1.103164 1.751386 0.000000 16 C 3.521975 2.239898 1.544266 2.176573 2.176980 17 H 3.878935 2.692017 2.181171 2.388642 3.052582 18 H 4.371792 2.483700 2.173486 2.622123 2.379623 19 C 5.072989 4.049971 4.982865 5.425231 5.932847 20 C 3.758768 5.247205 4.592831 4.825780 5.563811 21 O 4.576876 4.797454 5.101825 5.557245 6.011286 22 O 6.036848 3.996691 5.728988 6.276098 6.594404 23 O 3.677168 6.175204 5.051460 5.224592 5.933297 16 17 18 19 20 16 C 0.000000 17 H 1.102429 0.000000 18 H 1.096835 1.748337 0.000000 19 C 4.351330 3.886285 5.288162 0.000000 20 C 4.688517 4.319317 5.769428 2.265932 0.000000 21 O 4.868529 4.570245 5.914114 1.395685 1.393661 22 O 4.865605 4.468394 5.676712 1.198378 3.407726 23 O 5.459478 5.203132 6.548272 3.408238 1.198725 21 22 23 21 O 0.000000 22 O 2.276942 0.000000 23 O 2.275458 4.491688 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1478613 0.6511989 0.5377664 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 768.0736529572 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.12D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000171 -0.000056 0.000154 Rot= 1.000000 0.000095 -0.000080 0.000010 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274794831. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.710685096 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.07D-01 1.40D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 4.53D-02 6.03D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.50D-04 2.41D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.70D-07 1.13D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.03D-09 4.25D-06. 54 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.04D-12 1.15D-07. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.13D-15 4.43D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 391 with 72 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 -0.000260571 -0.000032695 -0.000019084 2 6 -0.000359338 -0.000068430 -0.000020093 3 6 -0.000313913 -0.000035568 0.000061667 4 6 -0.000010161 0.000014436 -0.000208135 5 1 -0.000035977 -0.000005203 0.000000495 6 1 -0.000003251 0.000027456 -0.000072367 7 6 0.000565817 0.000119789 -0.000217587 8 1 0.000069213 0.000008070 -0.000018847 9 6 0.000474383 0.000117333 -0.000247914 10 1 0.000051538 0.000015107 -0.000026561 11 1 -0.000018285 0.000005030 -0.000008700 12 1 -0.000049215 -0.000019162 0.000003719 13 6 -0.000813699 -0.000032774 0.000581743 14 1 -0.000106562 0.000082723 0.000269387 15 1 0.000183806 0.000089928 -0.000006427 16 6 -0.000162047 -0.000242939 -0.000164127 17 1 -0.000060825 -0.000115141 0.000152011 18 1 0.000116458 -0.000065927 -0.000034599 19 6 0.000289807 0.000046069 -0.000027890 20 6 0.000140502 0.000036315 -0.000085321 21 8 0.000082862 0.000000843 0.000030330 22 8 0.000301364 0.000014737 0.000108909 23 8 -0.000081906 0.000040003 -0.000050610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000813699 RMS 0.000193919 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000275 at pt 11 Maximum DWI gradient std dev = 0.120394729 at pt 70 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27446 NET REACTION COORDINATE UP TO THIS POINT = 12.92360 # OF POINTS ALONG THE PATH = 47 # 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 -1.222884 0.726436 1.491252 2 6 0 -1.958757 1.416467 0.602009 3 6 0 -1.851346 -1.436386 0.539077 4 6 0 -1.082621 -0.728870 1.385877 5 1 0 -0.694440 1.242149 2.289122 6 1 0 -0.343248 -1.225672 2.008864 7 6 0 0.962590 0.689850 -1.533434 8 1 0 0.556164 1.390901 -2.250355 9 6 0 0.934762 -0.645987 -1.533074 10 1 0 0.503624 -1.330892 -2.251033 11 1 0 -1.756849 -2.518501 0.480100 12 1 0 -2.025620 2.500483 0.664135 13 6 0 -2.945883 -0.765198 -0.259335 14 1 0 -3.124954 -1.298656 -1.200834 15 1 0 -3.884340 -0.852887 0.313878 16 6 0 -2.655388 0.722879 -0.546866 17 1 0 -2.023648 0.813539 -1.445854 18 1 0 -3.590218 1.239933 -0.794699 19 6 0 1.681825 1.140854 -0.311632 20 6 0 1.652438 -1.124814 -0.318657 21 8 0 2.072382 -0.000673 0.389988 22 8 0 1.936573 2.249062 0.066539 23 8 0 1.888849 -2.242315 0.044957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344770 0.000000 3 C 2.445281 2.855567 0.000000 4 C 1.465842 2.446331 1.344837 0.000000 5 H 1.087110 2.115475 3.402298 2.202601 0.000000 6 H 2.202818 3.401472 2.116373 1.087013 2.508390 7 C 3.731804 3.690848 4.090772 3.836409 4.202704 8 H 4.195968 3.802823 4.644414 4.516773 4.710944 9 C 3.960495 4.145448 3.561030 3.549223 4.563829 10 H 4.606313 4.663813 3.652633 4.013194 5.354335 11 H 3.440518 3.942030 1.087834 2.116080 4.306247 12 H 2.115597 1.087852 3.942707 3.440767 2.448679 13 C 2.873718 2.544797 1.511941 2.485918 3.948806 14 H 3.868616 3.461524 2.160634 3.344676 4.954077 15 H 3.311166 2.990126 2.127028 3.002364 4.297234 16 C 2.491186 1.512042 2.547191 2.883864 3.486802 17 H 3.045554 2.135760 3.005295 3.359056 3.987548 18 H 3.330694 2.154906 3.459092 3.862530 4.230305 19 C 3.443757 3.763581 4.455240 3.744272 3.524318 20 C 3.869156 4.510705 3.620674 3.246961 4.232122 21 O 3.549683 4.278238 4.180806 3.387641 3.578634 22 O 3.785547 4.019147 5.306048 4.441202 3.588312 23 O 4.537415 5.338639 3.857815 3.594192 4.883764 6 7 8 9 10 6 H 0.000000 7 C 4.233476 0.000000 8 H 5.079010 1.081957 0.000000 9 C 3.809813 1.336126 2.192428 0.000000 10 H 4.344536 2.192942 2.722300 1.081869 0.000000 11 H 2.450877 4.662959 5.299891 3.847590 3.738883 12 H 4.303824 4.127602 4.048584 4.846840 5.438263 13 C 3.482883 4.360809 4.569163 4.086077 4.023179 14 H 4.247985 4.557719 4.678231 4.125246 3.777637 15 H 3.943511 5.411592 5.597138 5.165054 5.105045 16 C 3.959116 3.750223 3.696240 3.966809 4.135398 17 H 4.349391 2.990082 2.763331 3.300002 3.410865 18 H 4.947928 4.645038 4.397068 4.957553 5.048722 19 C 3.884079 1.487785 2.255722 2.289721 3.355437 20 C 3.067620 2.290104 3.355905 1.489679 2.257503 21 O 3.155416 2.325513 3.347657 2.325678 3.347458 22 O 4.587373 2.437151 2.830189 3.455966 4.498951 23 O 3.142094 3.456424 4.499419 2.439002 2.832157 11 12 13 14 15 11 H 0.000000 12 H 5.029543 0.000000 13 C 2.243800 3.516298 0.000000 14 H 2.487021 4.372653 1.096842 0.000000 15 H 2.707049 3.850014 1.103161 1.752064 0.000000 16 C 3.516899 2.241206 1.543190 2.175952 2.175832 17 H 3.857846 2.701450 2.179623 2.394635 3.055455 18 H 4.371748 2.482971 2.173093 2.612632 2.386493 19 C 5.083523 4.067660 5.005142 5.463242 5.945457 20 C 3.768769 5.257068 4.612743 4.861269 5.579422 21 O 4.583731 4.808800 5.117529 5.588182 6.017856 22 O 6.045004 4.014886 5.747203 6.309644 6.600477 23 O 3.681949 6.180662 5.064494 5.251735 5.944118 16 17 18 19 20 16 C 0.000000 17 H 1.102494 0.000000 18 H 1.096664 1.749272 0.000000 19 C 4.363652 3.888974 5.295055 0.000000 20 C 4.692911 4.305972 5.770969 2.265869 0.000000 21 O 4.873708 4.561876 5.916724 1.395668 1.393636 22 O 4.877665 4.475647 5.683792 1.198347 3.407660 23 O 5.458271 5.183473 6.546087 3.408203 1.198714 21 22 23 21 O 0.000000 22 O 2.276922 0.000000 23 O 2.275454 4.491683 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1487674 0.6475143 0.5353170 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 767.4306045367 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.12D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000226 -0.000068 0.000133 Rot= 1.000000 0.000087 -0.000080 0.000006 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274794831. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.710812068 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.07D-01 1.41D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 4.54D-02 5.96D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.49D-04 2.40D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.69D-07 1.10D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.03D-09 4.24D-06. 54 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.05D-12 1.12D-07. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.15D-15 4.46D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 391 with 72 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 -0.000185083 -0.000014604 -0.000062463 2 6 -0.000291235 -0.000062892 -0.000030319 3 6 -0.000315073 -0.000033041 0.000121205 4 6 -0.000064779 -0.000003208 -0.000150375 5 1 -0.000018148 0.000000504 -0.000005518 6 1 -0.000008694 0.000018601 -0.000053696 7 6 0.000524927 0.000115168 -0.000191991 8 1 0.000065425 0.000006344 -0.000014455 9 6 0.000456703 0.000110042 -0.000234322 10 1 0.000050019 0.000015648 -0.000024046 11 1 -0.000023727 -0.000001120 0.000003637 12 1 -0.000035887 -0.000012050 -0.000001364 13 6 -0.000661609 -0.000048059 0.000472329 14 1 -0.000076029 0.000052913 0.000187739 15 1 0.000113937 0.000057346 0.000000711 16 6 -0.000239254 -0.000208160 -0.000059960 17 1 -0.000053377 -0.000079823 0.000095805 18 1 0.000053427 -0.000042562 -0.000018036 19 6 0.000270708 0.000043615 -0.000022143 20 6 0.000137609 0.000030120 -0.000082814 21 8 0.000073592 0.000000613 0.000026503 22 8 0.000295971 0.000011508 0.000100794 23 8 -0.000069423 0.000043098 -0.000057223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000661609 RMS 0.000168190 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000139 at pt 11 Maximum DWI gradient std dev = 0.095644516 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27444 NET REACTION COORDINATE UP TO THIS POINT = 13.19804 # OF POINTS ALONG THE PATH = 48 # 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 -1.227642 0.726318 1.488836 2 6 0 -1.966901 1.414781 0.601091 3 6 0 -1.860561 -1.437793 0.543047 4 6 0 -1.084903 -0.728764 1.382358 5 1 0 -0.698633 1.242746 2.285886 6 1 0 -0.339550 -1.224029 1.999396 7 6 0 0.977694 0.693136 -1.539097 8 1 0 0.576817 1.395396 -2.257986 9 6 0 0.947961 -0.642635 -1.540085 10 1 0 0.520285 -1.326286 -2.261319 11 1 0 -1.765720 -2.519831 0.483680 12 1 0 -2.036419 2.498615 0.662939 13 6 0 -2.961794 -0.765932 -0.245540 14 1 0 -3.156769 -1.304148 -1.180998 15 1 0 -3.893193 -0.841924 0.340681 16 6 0 -2.662563 0.717083 -0.545963 17 1 0 -2.025277 0.794847 -1.442360 18 1 0 -3.593099 1.237203 -0.802840 19 6 0 1.689716 1.141986 -0.312122 20 6 0 1.656512 -1.123562 -0.321117 21 8 0 2.074174 -0.000703 0.390888 22 8 0 1.943241 2.249487 0.068849 23 8 0 1.887572 -2.241759 0.043738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344834 0.000000 3 C 2.445094 2.855146 0.000000 4 C 1.465939 2.446035 1.344920 0.000000 5 H 1.087123 2.115807 3.401890 2.202821 0.000000 6 H 2.203006 3.401007 2.116630 1.087003 2.509183 7 C 3.746063 3.711040 4.114837 3.848507 4.212201 8 H 4.212174 3.826904 4.670498 4.530504 4.721954 9 C 3.972611 4.161011 3.586016 3.560987 4.572088 10 H 4.618668 4.678988 3.680398 4.026169 5.363092 11 H 3.440545 3.941501 1.087807 2.116377 4.306229 12 H 2.115954 1.087820 3.942158 3.440773 2.449660 13 C 2.870916 2.542068 1.511946 2.484784 3.945226 14 H 3.869411 3.461821 2.161099 3.345816 4.954633 15 H 3.298910 2.978445 2.127817 2.997397 4.281926 16 C 2.489878 1.512105 2.544138 2.880609 3.486075 17 H 3.038557 2.136215 2.992266 3.344357 3.982514 18 H 3.332892 2.155707 3.459581 3.864086 4.232989 19 C 3.453579 3.778786 4.471135 3.750931 3.530441 20 C 3.875091 4.519157 3.635289 3.251623 4.235869 21 O 3.554720 4.286965 4.191720 3.390111 3.581290 22 O 3.793534 4.033512 5.318816 4.445778 3.592809 23 O 4.538981 5.342087 3.865770 3.593976 4.884410 6 7 8 9 10 6 H 0.000000 7 C 4.234571 0.000000 8 H 5.081969 1.081976 0.000000 9 C 3.810988 1.336102 2.192418 0.000000 10 H 4.347811 2.192919 2.722270 1.081880 0.000000 11 H 2.451623 4.684133 5.322894 3.870859 3.766349 12 H 4.303900 4.146515 4.071596 4.860790 5.451411 13 C 3.482205 4.395650 4.609017 4.120344 4.062294 14 H 4.249476 4.605558 4.731500 4.173170 3.832532 15 H 3.940269 5.442014 5.633796 5.197477 5.146241 16 C 3.955143 3.773376 3.726220 3.984093 4.153110 17 H 4.331653 3.006250 2.792274 3.303944 3.413178 18 H 4.949320 4.661570 4.419352 4.969763 5.061478 19 C 3.880602 1.487921 2.255913 2.289752 3.355488 20 C 3.062538 2.290122 3.355942 1.489704 2.257541 21 O 3.147997 2.325623 3.347790 2.325745 3.347527 22 O 4.582953 2.437211 2.830326 3.455954 4.498959 23 O 3.133759 3.456422 4.499433 2.438967 2.832111 11 12 13 14 15 11 H 0.000000 12 H 5.028937 0.000000 13 C 2.244663 3.512680 0.000000 14 H 2.486776 4.372218 1.096710 0.000000 15 H 2.713294 3.835448 1.103148 1.752564 0.000000 16 C 3.513132 2.242177 1.542442 2.175518 2.175107 17 H 3.842407 2.708363 2.178411 2.398825 3.057346 18 H 4.371470 2.482523 2.172943 2.606118 2.391749 19 C 5.097278 4.083536 5.028035 5.497902 5.960783 20 C 3.782716 5.265573 4.632749 4.892819 5.596117 21 O 4.593408 4.818461 5.133380 5.615385 6.026578 22 O 6.055977 4.031463 5.766364 6.340389 6.610194 23 O 3.690178 6.184841 5.077213 5.274890 5.955247 16 17 18 19 20 16 C 0.000000 17 H 1.102592 0.000000 18 H 1.096544 1.750066 0.000000 19 C 4.379219 3.898604 5.306412 0.000000 20 C 4.700313 4.300354 5.776131 2.265809 0.000000 21 O 4.881555 4.560613 5.922447 1.395625 1.393630 22 O 4.892820 4.488748 5.695228 1.198320 3.407600 23 O 5.459507 5.171059 6.546573 3.408154 1.198696 21 22 23 21 O 0.000000 22 O 2.276885 0.000000 23 O 2.275448 4.491661 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1495038 0.6435063 0.5326245 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 766.6885349502 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.13D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000276 -0.000076 0.000112 Rot= 1.000000 0.000077 -0.000078 0.000004 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274794831. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.710921726 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.07D-01 1.42D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 4.55D-02 5.84D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.50D-04 2.41D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.68D-07 1.05D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.04D-09 4.23D-06. 54 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.06D-12 1.11D-07. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.15D-15 4.47D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 391 with 72 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 -0.000132251 -0.000002598 -0.000088110 2 6 -0.000234892 -0.000057073 -0.000040577 3 6 -0.000301306 -0.000030848 0.000156269 4 6 -0.000099974 -0.000015597 -0.000106746 5 1 -0.000008039 0.000002598 -0.000011340 6 1 -0.000010094 0.000010990 -0.000037925 7 6 0.000474417 0.000109215 -0.000163944 8 1 0.000060173 0.000005201 -0.000010302 9 6 0.000422890 0.000102163 -0.000212410 10 1 0.000047170 0.000015872 -0.000020695 11 1 -0.000025736 -0.000003852 0.000012249 12 1 -0.000025813 -0.000007101 -0.000005322 13 6 -0.000540553 -0.000052570 0.000389031 14 1 -0.000058600 0.000029306 0.000126139 15 1 0.000060432 0.000035839 0.000010354 16 6 -0.000268881 -0.000178789 0.000002859 17 1 -0.000043170 -0.000055032 0.000054711 18 1 0.000013273 -0.000025348 -0.000009151 19 6 0.000247172 0.000040264 -0.000015836 20 6 0.000130372 0.000025220 -0.000079164 21 8 0.000065014 -0.000000337 0.000021683 22 8 0.000282286 0.000008719 0.000094388 23 8 -0.000053892 0.000043757 -0.000066160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000540553 RMS 0.000147714 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000071 at pt 9 Maximum DWI gradient std dev = 0.066725026 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27471 NET REACTION COORDINATE UP TO THIS POINT = 13.47276 # OF POINTS ALONG THE PATH = 49 # 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 -1.231495 0.726358 1.485600 2 6 0 -1.974402 1.413118 0.599538 3 6 0 -1.870823 -1.439393 0.548195 4 6 0 -1.088201 -0.728818 1.379776 5 1 0 -0.700410 1.243847 2.280600 6 1 0 -0.337984 -1.222815 1.991907 7 6 0 0.993022 0.696649 -1.544580 8 1 0 0.597764 1.400216 -2.265324 9 6 0 0.961606 -0.639058 -1.547261 10 1 0 0.537571 -1.321338 -2.271952 11 1 0 -1.776716 -2.521534 0.489831 12 1 0 -2.045227 2.496918 0.660154 13 6 0 -2.977334 -0.767263 -0.232725 14 1 0 -3.184833 -1.309682 -1.162955 15 1 0 -3.902954 -0.833814 0.363714 16 6 0 -2.671484 0.711559 -0.544362 17 1 0 -2.031341 0.778629 -1.439757 18 1 0 -3.598955 1.234074 -0.807083 19 6 0 1.697847 1.143165 -0.312440 20 6 0 1.660831 -1.122255 -0.323781 21 8 0 2.076034 -0.000768 0.391827 22 8 0 1.950374 2.249897 0.071341 23 8 0 1.886530 -2.241177 0.042132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344863 0.000000 3 C 2.444984 2.854853 0.000000 4 C 1.466038 2.445816 1.344969 0.000000 5 H 1.087140 2.116053 3.401599 2.203015 0.000000 6 H 2.203176 3.400691 2.116791 1.086997 2.509804 7 C 3.759168 3.730439 4.140530 3.862034 4.218903 8 H 4.227256 3.850147 4.698211 4.545549 4.730236 9 C 3.984005 4.176161 3.613049 3.574536 4.578225 10 H 4.630534 4.693902 3.710462 4.040957 5.370149 11 H 3.440585 3.941143 1.087792 2.116575 4.306204 12 H 2.116223 1.087801 3.941763 3.440803 2.450421 13 C 2.869059 2.540196 1.511940 2.484042 3.942810 14 H 3.869862 3.461960 2.161361 3.346454 4.954891 15 H 3.290814 2.970459 2.128454 2.994368 4.271699 16 C 2.488881 1.512156 2.541916 2.878155 3.485523 17 H 3.033182 2.136479 2.982841 3.333418 3.978550 18 H 3.334522 2.156342 3.459862 3.865124 4.235027 19 C 3.462328 3.793415 4.488397 3.758986 3.533501 20 C 3.880306 4.527202 3.651506 3.257925 4.237534 21 O 3.558764 4.295143 4.203780 3.393889 3.581225 22 O 3.800735 4.047599 5.332898 4.451706 3.594387 23 O 4.540038 5.345220 3.875133 3.595212 4.883482 6 7 8 9 10 6 H 0.000000 7 C 4.238238 0.000000 8 H 5.087232 1.081992 0.000000 9 C 3.815156 1.336079 2.192404 0.000000 10 H 4.353940 2.192892 2.722228 1.081892 0.000000 11 H 2.452113 4.708182 5.348753 3.897675 3.797873 12 H 4.304028 4.163265 4.092258 4.873199 5.463256 13 C 3.481765 4.430319 4.648736 4.154478 4.101219 14 H 4.250323 4.650319 4.781924 4.217865 3.884108 15 H 3.938444 5.473069 5.670907 5.230076 5.186779 16 C 3.952174 3.798587 3.758183 4.003663 4.173161 17 H 4.318513 3.027289 2.824911 3.313476 3.420777 18 H 4.950210 4.681771 4.445955 4.985499 5.078072 19 C 3.879753 1.488061 2.256107 2.289793 3.355548 20 C 3.060683 2.290138 3.355974 1.489731 2.257591 21 O 3.143427 2.325722 3.347909 2.325817 3.347610 22 O 4.580926 2.437275 2.830463 3.455951 4.498973 23 O 3.128441 3.456419 4.499446 2.438942 2.832098 11 12 13 14 15 11 H 0.000000 12 H 5.028515 0.000000 13 C 2.245226 3.510118 0.000000 14 H 2.486580 4.371799 1.096632 0.000000 15 H 2.717571 3.825284 1.103150 1.752960 0.000000 16 C 3.510421 2.242891 1.541939 2.175224 2.174695 17 H 3.831347 2.713362 2.177524 2.401709 3.058662 18 H 4.371171 2.482263 2.172935 2.601699 2.395693 19 C 5.113340 4.097462 5.051080 5.529955 5.977842 20 C 3.799563 5.272704 4.652621 4.921362 5.613515 21 O 4.605166 4.826513 5.149185 5.639798 6.036808 22 O 6.069011 4.046301 5.786019 6.369022 6.622402 23 O 3.701136 6.187908 5.089709 5.295152 5.966758 16 17 18 19 20 16 C 0.000000 17 H 1.102730 0.000000 18 H 1.096470 1.750748 0.000000 19 C 4.396718 3.912873 5.320625 0.000000 20 C 4.709616 4.300104 5.783702 2.265750 0.000000 21 O 4.891093 4.564284 5.930238 1.395565 1.393636 22 O 4.909903 4.505786 5.709517 1.198297 3.407545 23 O 5.462428 5.163810 6.548975 3.408092 1.198674 21 22 23 21 O 0.000000 22 O 2.276839 0.000000 23 O 2.275441 4.491623 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1501244 0.6393420 0.5298048 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 765.8891737878 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.13D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000311 -0.000080 0.000097 Rot= 1.000000 0.000069 -0.000071 0.000006 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274794831. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.711018299 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.07D-01 1.43D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 4.56D-02 5.66D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.51D-04 2.43D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.67D-07 9.93D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.04D-09 4.20D-06. 54 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.07D-12 1.12D-07. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.14D-15 4.41D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 391 with 72 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 -0.000098228 0.000002939 -0.000098528 2 6 -0.000189530 -0.000051347 -0.000052097 3 6 -0.000280856 -0.000028464 0.000171213 4 6 -0.000118000 -0.000021911 -0.000076111 5 1 -0.000003917 0.000002029 -0.000016027 6 1 -0.000010068 0.000006043 -0.000026838 7 6 0.000420326 0.000102513 -0.000136288 8 1 0.000053984 0.000004542 -0.000006773 9 6 0.000379692 0.000094977 -0.000186883 10 1 0.000043479 0.000015792 -0.000017241 11 1 -0.000025736 -0.000003486 0.000017092 12 1 -0.000018792 -0.000004915 -0.000008445 13 6 -0.000453859 -0.000050802 0.000327747 14 1 -0.000048474 0.000016217 0.000090030 15 1 0.000030736 0.000024186 0.000014634 16 6 -0.000264011 -0.000155589 0.000027252 17 1 -0.000036593 -0.000041030 0.000033321 18 1 -0.000004484 -0.000016242 -0.000004605 19 6 0.000222028 0.000036618 -0.000009236 20 6 0.000120177 0.000021901 -0.000074827 21 8 0.000058360 -0.000001866 0.000016916 22 8 0.000262417 0.000006157 0.000090514 23 8 -0.000038653 0.000041738 -0.000074821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453859 RMS 0.000130777 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 8 Maximum DWI gradient std dev = 0.047548471 at pt 141 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27496 NET REACTION COORDINATE UP TO THIS POINT = 13.74772 # OF POINTS ALONG THE PATH = 50 # 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 -1.234757 0.726496 1.481764 2 6 0 -1.981224 1.411459 0.597289 3 6 0 -1.881834 -1.441125 0.554227 4 6 0 -1.092265 -0.729000 1.377926 5 1 0 -0.700704 1.245303 2.273935 6 1 0 -0.337988 -1.221917 1.985924 7 6 0 1.008222 0.700369 -1.549717 8 1 0 0.618519 1.405348 -2.272126 9 6 0 0.975283 -0.635274 -1.554384 10 1 0 0.554916 -1.316071 -2.282616 11 1 0 -1.789234 -2.523493 0.497871 12 1 0 -2.052351 2.495337 0.655902 13 6 0 -2.992622 -0.768907 -0.220508 14 1 0 -3.210698 -1.315330 -1.145912 15 1 0 -3.913276 -0.827093 0.384465 16 6 0 -2.681173 0.706133 -0.542593 17 1 0 -2.039720 0.763595 -1.437917 18 1 0 -3.606239 1.230747 -0.809393 19 6 0 1.706049 1.144373 -0.312530 20 6 0 1.665282 -1.120909 -0.326608 21 8 0 2.077970 -0.000891 0.392771 22 8 0 1.957789 2.250279 0.074076 23 8 0 1.885759 -2.240591 0.040083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344873 0.000000 3 C 2.444916 2.854640 0.000000 4 C 1.466136 2.445651 1.344999 0.000000 5 H 1.087156 2.116243 3.401376 2.203185 0.000000 6 H 2.203335 3.400471 2.116901 1.086997 2.510316 7 C 3.771142 3.748609 4.167133 3.876368 4.223470 8 H 4.241127 3.871982 4.726780 4.561261 4.736310 9 C 3.994607 4.190435 3.641257 3.589147 4.582743 10 H 4.641720 4.708002 3.741800 4.056775 5.375814 11 H 3.440628 3.940887 1.087783 2.116711 4.306173 12 H 2.116437 1.087790 3.941465 3.440848 2.451034 13 C 2.867761 2.538841 1.511932 2.483534 3.941088 14 H 3.870152 3.462042 2.161521 3.346834 4.955024 15 H 3.285144 2.964664 2.128992 2.992439 4.264451 16 C 2.488083 1.512198 2.540211 2.876218 3.485081 17 H 3.028841 2.136636 2.975627 3.324828 3.975280 18 H 3.335805 2.156869 3.460047 3.865881 4.236656 19 C 3.470224 3.807242 4.506548 3.767987 3.534466 20 C 3.885014 4.534697 3.668847 3.265438 4.237885 21 O 3.562184 4.302746 4.216680 3.398685 3.579498 22 O 3.807341 4.061182 5.347870 4.458582 3.594015 23 O 4.540889 5.348038 3.885647 3.597688 4.881736 6 7 8 9 10 6 H 0.000000 7 C 4.243609 0.000000 8 H 5.093958 1.082006 0.000000 9 C 3.821336 1.336057 2.192389 0.000000 10 H 4.361946 2.192865 2.722182 1.081903 0.000000 11 H 2.452451 4.734095 5.376425 3.926789 3.831973 12 H 4.304181 4.177772 4.110350 4.883919 5.473534 13 C 3.481471 4.464562 4.687949 4.188240 4.139650 14 H 4.250833 4.693121 4.830461 4.260488 3.933439 15 H 3.937415 5.504120 5.707752 5.262502 5.226582 16 C 3.949847 3.824391 3.790535 4.024024 4.193956 17 H 4.308229 3.050646 2.859018 3.325753 3.430840 18 H 4.950840 4.703469 4.474221 5.002738 5.096261 19 C 3.880761 1.488199 2.256290 2.289839 3.355611 20 C 3.061224 2.290148 3.355999 1.489757 2.257646 21 O 3.141002 2.325809 3.348011 2.325892 3.347698 22 O 4.580600 2.437336 2.830586 3.455954 4.498989 23 O 3.125547 3.456412 4.499453 2.438921 2.832103 11 12 13 14 15 11 H 0.000000 12 H 5.028207 0.000000 13 C 2.245614 3.508204 0.000000 14 H 2.486411 4.371440 1.096589 0.000000 15 H 2.720696 3.817756 1.103168 1.753295 0.000000 16 C 3.508362 2.243448 1.541585 2.175018 2.174464 17 H 3.822952 2.717200 2.176849 2.403827 3.059669 18 H 4.370899 2.482105 2.173000 2.598501 2.398806 19 C 5.130984 4.109567 5.074113 5.560492 5.995773 20 C 3.818466 5.278576 4.672390 4.948154 5.631363 21 O 4.618423 4.833213 5.164965 5.662623 6.047950 22 O 6.083476 4.059532 5.805931 6.396499 6.635960 23 O 3.714186 6.190070 5.102192 5.313809 5.978744 16 17 18 19 20 16 C 0.000000 17 H 1.102892 0.000000 18 H 1.096425 1.751358 0.000000 19 C 4.415055 3.929666 5.336173 0.000000 20 C 4.719789 4.302720 5.792434 2.265692 0.000000 21 O 4.901452 4.570692 5.939054 1.395494 1.393649 22 O 4.927945 4.525089 5.725240 1.198276 3.407494 23 O 5.466221 5.159361 6.552392 3.408022 1.198649 21 22 23 21 O 0.000000 22 O 2.276791 0.000000 23 O 2.275432 4.491576 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1507008 0.6351334 0.5269391 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 765.0661517574 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.13D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000333 -0.000082 0.000090 Rot= 1.000000 0.000064 -0.000061 0.000013 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274794831. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.711103847 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641697. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.07D-01 1.44D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 4.57D-02 5.38D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.52D-04 2.45D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.67D-07 9.56D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.04D-09 4.15D-06. 54 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.08D-12 1.13D-07. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.15D-15 4.36D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 391 with 72 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 -0.000075724 0.000004347 -0.000100257 2 6 -0.000151591 -0.000046131 -0.000064409 3 6 -0.000257937 -0.000025366 0.000174629 4 6 -0.000125056 -0.000024534 -0.000055193 5 1 -0.000002625 0.000000625 -0.000018775 6 1 -0.000009852 0.000003184 -0.000019578 7 6 0.000366806 0.000095779 -0.000110522 8 1 0.000047467 0.000004180 -0.000003836 9 6 0.000333070 0.000088508 -0.000160916 10 1 0.000039110 0.000015492 -0.000013979 11 1 -0.000024782 -0.000001813 0.000019436 12 1 -0.000013736 -0.000004544 -0.000010917 13 6 -0.000391499 -0.000045459 0.000281419 14 1 -0.000041371 0.000010873 0.000071511 15 1 0.000018130 0.000018889 0.000013990 16 6 -0.000239352 -0.000138651 0.000028150 17 1 -0.000033361 -0.000033716 0.000024851 18 1 -0.000009426 -0.000012242 -0.000002934 19 6 0.000196940 0.000033285 -0.000002344 20 6 0.000108396 0.000019805 -0.000070077 21 8 0.000053334 -0.000003992 0.000012636 22 8 0.000238828 0.000003458 0.000088947 23 8 -0.000025770 0.000038023 -0.000081832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000391499 RMS 0.000115819 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 8 Maximum DWI gradient std dev = 0.039694696 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27507 NET REACTION COORDINATE UP TO THIS POINT = 14.02279 # OF POINTS ALONG THE PATH = 51 # 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 -1.237614 0.726701 1.477429 2 6 0 -1.987323 1.409779 0.594234 3 6 0 -1.893457 -1.442947 0.560990 4 6 0 -1.096926 -0.729280 1.376646 5 1 0 -0.700105 1.247029 2.266279 6 1 0 -0.339169 -1.221242 1.981085 7 6 0 1.023106 0.704311 -1.554405 8 1 0 0.638819 1.410821 -2.278235 9 6 0 0.988736 -0.631264 -1.561332 10 1 0 0.571958 -1.310455 -2.293132 11 1 0 -1.802958 -2.525626 0.507409 12 1 0 -2.057976 2.493824 0.650165 13 6 0 -3.007789 -0.770668 -0.208571 14 1 0 -3.235494 -1.321147 -1.129210 15 1 0 -3.923921 -0.820685 0.403995 16 6 0 -2.690979 0.700635 -0.541038 17 1 0 -2.048999 0.748724 -1.436745 18 1 0 -3.613871 1.227308 -0.811152 19 6 0 1.714234 1.145602 -0.312338 20 6 0 1.669785 -1.119532 -0.329578 21 8 0 2.080000 -0.001097 0.393702 22 8 0 1.965366 2.250616 0.077149 23 8 0 1.885246 -2.240019 0.037550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344876 0.000000 3 C 2.444864 2.854464 0.000000 4 C 1.466230 2.445517 1.345019 0.000000 5 H 1.087171 2.116400 3.401186 2.203341 0.000000 6 H 2.203487 3.400300 2.116987 1.087000 2.510772 7 C 3.781980 3.765238 4.194276 3.891116 4.226302 8 H 4.253708 3.892005 4.755797 4.577226 4.740480 9 C 4.004344 4.203481 3.670165 3.604345 4.585932 10 H 4.652062 4.720856 3.773836 4.073108 5.380250 11 H 3.440666 3.940678 1.087775 2.116817 4.306139 12 H 2.116621 1.087783 3.941216 3.440900 2.451558 13 C 2.866745 2.537754 1.511926 2.483148 3.939719 14 H 3.870371 3.462102 2.161638 3.347103 4.955105 15 H 3.280687 2.959996 2.129470 2.991038 4.258700 16 C 2.487399 1.512237 2.538789 2.874574 3.484702 17 H 3.025102 2.136744 2.969606 3.317546 3.972431 18 H 3.336886 2.157328 3.460182 3.866486 4.238042 19 C 3.477376 3.820102 4.525341 3.777627 3.533919 20 C 3.889321 4.541507 3.687059 3.273864 4.237389 21 O 3.565209 4.309745 4.230280 3.404304 3.576779 22 O 3.813421 4.074080 5.363490 4.466106 3.592243 23 O 4.541688 5.350487 3.897167 3.601230 4.879629 6 7 8 9 10 6 H 0.000000 7 C 4.250087 0.000000 8 H 5.101571 1.082018 0.000000 9 C 3.828854 1.336036 2.192374 0.000000 10 H 4.371160 2.192837 2.722138 1.081913 0.000000 11 H 2.452716 4.761325 5.405340 3.957506 3.867803 12 H 4.304343 4.189935 4.125666 4.892785 5.481978 13 C 3.481256 4.498327 4.726536 4.221564 4.177482 14 H 4.251190 4.734866 4.877931 4.301952 3.981397 15 H 3.936764 5.534801 5.743916 5.294581 5.265671 16 C 3.947876 3.849851 3.822273 4.044163 4.214389 17 H 4.299518 3.074678 2.893240 3.338821 3.441371 18 H 4.951329 4.725200 4.502375 5.020065 5.114457 19 C 3.883066 1.488330 2.256460 2.289888 3.355675 20 C 3.063561 2.290152 3.356015 1.489782 2.257702 21 O 3.140210 2.325886 3.348098 2.325967 3.347788 22 O 4.581447 2.437392 2.830692 3.455960 4.499005 23 O 3.124621 3.456398 4.499452 2.438902 2.832118 11 12 13 14 15 11 H 0.000000 12 H 5.027951 0.000000 13 C 2.245912 3.506633 0.000000 14 H 2.486252 4.371124 1.096564 0.000000 15 H 2.723233 3.811603 1.103194 1.753599 0.000000 16 C 3.506648 2.243921 1.541309 2.174867 2.174316 17 H 3.815971 2.720413 2.176291 2.405559 3.060507 18 H 4.370643 2.481999 2.173096 2.595949 2.401456 19 C 5.149809 4.119913 5.097092 5.590343 6.014000 20 C 3.838957 5.283223 4.692126 4.974115 5.649512 21 O 4.632876 4.838724 5.180788 5.684740 6.059612 22 O 6.099006 4.071214 5.825982 6.423530 6.650069 23 O 3.728966 6.191411 5.114818 5.331757 5.991261 16 17 18 19 20 16 C 0.000000 17 H 1.103060 0.000000 18 H 1.096393 1.751923 0.000000 19 C 4.433530 3.947622 5.352027 0.000000 20 C 4.730114 4.306455 5.801430 2.265635 0.000000 21 O 4.912067 4.578362 5.948178 1.395420 1.393667 22 O 4.946326 4.545622 5.741439 1.198259 3.407447 23 O 5.470287 5.156008 6.556138 3.407946 1.198623 21 22 23 21 O 0.000000 22 O 2.276743 0.000000 23 O 2.275422 4.491525 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1512896 0.6309496 0.5240787 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 764.2417733943 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.13D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000346 -0.000084 0.000088 Rot= 1.000000 0.000062 -0.000046 0.000024 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274794831. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.711179456 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641697. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.07D-01 1.45D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 4.59D-02 5.01D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.53D-04 2.47D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.66D-07 9.77D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.05D-09 4.09D-06. 54 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.09D-12 1.14D-07. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.17D-15 4.26D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 391 with 72 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 -0.000058454 0.000003744 -0.000098337 2 6 -0.000118292 -0.000041324 -0.000076728 3 6 -0.000233700 -0.000021420 0.000172472 4 6 -0.000125907 -0.000025411 -0.000040813 5 1 -0.000002304 -0.000000780 -0.000020071 6 1 -0.000009634 0.000001543 -0.000014636 7 6 0.000316141 0.000089454 -0.000087075 8 1 0.000041000 0.000003967 -0.000001391 9 6 0.000286242 0.000082759 -0.000135888 10 1 0.000034308 0.000014976 -0.000011023 11 1 -0.000023386 0.000000378 0.000020504 12 1 -0.000009765 -0.000005060 -0.000012965 13 6 -0.000342987 -0.000038308 0.000244160 14 1 -0.000035468 0.000009812 0.000062281 15 1 0.000014570 0.000016818 0.000010600 16 6 -0.000206496 -0.000126592 0.000018185 17 1 -0.000031995 -0.000029634 0.000022758 18 1 -0.000008982 -0.000010609 -0.000002932 19 6 0.000172540 0.000029576 0.000004322 20 6 0.000095928 0.000017164 -0.000064805 21 8 0.000049127 -0.000006011 0.000009143 22 8 0.000213720 0.000000851 0.000089159 23 8 -0.000016206 0.000034106 -0.000086920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342987 RMS 0.000102245 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 8 Maximum DWI gradient std dev = 0.039462619 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27508 NET REACTION COORDINATE UP TO THIS POINT = 14.29787 # OF POINTS ALONG THE PATH = 52 # 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 -1.240100 0.726973 1.472580 2 6 0 -1.992608 1.408068 0.590231 3 6 0 -1.905610 -1.444826 0.568426 4 6 0 -1.102060 -0.729624 1.375838 5 1 0 -0.698834 1.249014 2.257742 6 1 0 -0.341286 -1.220719 1.977193 7 6 0 1.037550 0.708502 -1.558561 8 1 0 0.658484 1.416681 -2.283527 9 6 0 1.001768 -0.627002 -1.568012 10 1 0 0.588402 -1.304442 -2.303373 11 1 0 -1.817743 -2.527880 0.518299 12 1 0 -2.062111 2.492351 0.642801 13 6 0 -3.022900 -0.772430 -0.196726 14 1 0 -3.259847 -1.327168 -1.112442 15 1 0 -3.934730 -0.813963 0.422901 16 6 0 -2.700531 0.694949 -0.539937 17 1 0 -2.058441 0.733402 -1.436231 18 1 0 -3.621250 1.223779 -0.813132 19 6 0 1.722343 1.146842 -0.311802 20 6 0 1.674263 -1.118133 -0.332676 21 8 0 2.082133 -0.001418 0.394620 22 8 0 1.973030 2.250887 0.080666 23 8 0 1.884941 -2.239483 0.034507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344878 0.000000 3 C 2.444812 2.854303 0.000000 4 C 1.466319 2.445400 1.345034 0.000000 5 H 1.087186 2.116539 3.401009 2.203487 0.000000 6 H 2.203635 3.400154 2.117063 1.087005 2.511201 7 C 3.791549 3.780022 4.221740 3.906000 4.227452 8 H 4.264816 3.909840 4.785022 4.593157 4.742736 9 C 4.013031 4.214951 3.699466 3.619789 4.587796 10 H 4.661318 4.732047 3.806184 4.089581 5.383390 11 H 3.440697 3.940487 1.087768 2.116908 4.306105 12 H 2.116789 1.087779 3.940988 3.440954 2.452028 13 C 2.865862 2.536803 1.511923 2.482823 3.938518 14 H 3.870557 3.462153 2.161740 3.347333 4.955162 15 H 3.276789 2.955885 2.129905 2.989853 4.253650 16 C 2.486787 1.512275 2.537519 2.873101 3.484363 17 H 3.021738 2.136833 2.964234 3.311017 3.969863 18 H 3.337840 2.157745 3.460285 3.867000 4.239271 19 C 3.483730 3.831810 4.544622 3.787679 3.532010 20 C 3.893183 4.547460 3.705969 3.282976 4.236182 21 O 3.567881 4.316066 4.244493 3.410595 3.573315 22 O 3.818892 4.086109 5.379595 4.474047 3.589187 23 O 4.542444 5.352462 3.909582 3.605693 4.877323 6 7 8 9 10 6 H 0.000000 7 C 4.257305 0.000000 8 H 5.109711 1.082027 0.000000 9 C 3.837287 1.336017 2.192360 0.000000 10 H 4.381162 2.192812 2.722097 1.081921 0.000000 11 H 2.452951 4.789595 5.435208 3.989445 3.904891 12 H 4.304501 4.199525 4.137885 4.899531 5.488241 13 C 3.481083 4.531557 4.764402 4.254353 4.214558 14 H 4.251491 4.776044 4.924780 4.342710 4.028381 15 H 3.936257 5.564860 5.779112 5.326133 5.303948 16 C 3.946108 3.874407 3.852789 4.063435 4.233716 17 H 4.291698 3.098507 2.926852 3.351558 3.451162 18 H 4.951732 4.746113 4.529392 5.036618 5.131655 19 C 3.886311 1.488453 2.256614 2.289938 3.355737 20 C 3.067320 2.290152 3.356025 1.489804 2.257755 21 O 3.140731 2.325953 3.348171 2.326041 3.347876 22 O 4.583112 2.437445 2.830784 3.455971 4.499022 23 O 3.125379 3.456379 4.499445 2.438884 2.832137 11 12 13 14 15 11 H 0.000000 12 H 5.027717 0.000000 13 C 2.246168 3.505241 0.000000 14 H 2.486099 4.370832 1.096547 0.000000 15 H 2.725481 3.806149 1.103221 1.753888 0.000000 16 C 3.505111 2.244349 1.541076 2.174753 2.174194 17 H 3.809735 2.723286 2.175794 2.407107 3.061237 18 H 4.370388 2.481921 2.173207 2.593748 2.403838 19 C 5.169609 4.128408 5.119978 5.619961 6.032166 20 C 3.860784 5.286552 4.711829 4.999717 5.667823 21 O 4.648369 4.843060 5.196682 5.706627 6.071546 22 O 6.115398 4.081257 5.846084 6.450502 6.664237 23 O 3.745277 6.191889 5.127633 5.349454 6.004293 16 17 18 19 20 16 C 0.000000 17 H 1.103223 0.000000 18 H 1.096366 1.752454 0.000000 19 C 4.451749 3.966056 5.367610 0.000000 20 C 4.740153 4.310347 5.810150 2.265581 0.000000 21 O 4.922621 4.586537 5.957209 1.395343 1.393689 22 O 4.964702 4.566891 5.757585 1.198244 3.407405 23 O 5.474252 5.152802 6.559788 3.407868 1.198597 21 22 23 21 O 0.000000 22 O 2.276697 0.000000 23 O 2.275412 4.491471 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1519311 0.6268425 0.5212614 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 763.4319766386 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.13D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000354 -0.000085 0.000088 Rot= 1.000000 0.000064 -0.000029 0.000039 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274794831. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.711245935 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641697. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.07D-01 1.46D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 4.60D-02 4.62D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.54D-04 2.48D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.66D-07 1.06D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.05D-09 4.01D-06. 53 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.10D-12 1.15D-07. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.19D-15 4.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.05D-15 Solved reduced A of dimension 390 with 72 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 -0.000043085 0.000002731 -0.000095817 2 6 -0.000088436 -0.000036883 -0.000088232 3 6 -0.000208261 -0.000016778 0.000167246 4 6 -0.000122678 -0.000024935 -0.000030948 5 1 -0.000002240 -0.000002171 -0.000020737 6 1 -0.000009197 0.000000503 -0.000010940 7 6 0.000268810 0.000083339 -0.000065964 8 1 0.000034857 0.000003687 0.000000734 9 6 0.000240628 0.000077528 -0.000112138 10 1 0.000029288 0.000014181 -0.000008493 11 1 -0.000021696 0.000002831 0.000020946 12 1 -0.000006429 -0.000006366 -0.000014721 13 6 -0.000302025 -0.000030437 0.000212204 14 1 -0.000030117 0.000010900 0.000057591 15 1 0.000015339 0.000016038 0.000005849 16 6 -0.000172344 -0.000117220 0.000004958 17 1 -0.000031770 -0.000026950 0.000023599 18 1 -0.000006707 -0.000010086 -0.000003564 19 6 0.000149496 0.000027005 0.000010831 20 6 0.000082872 0.000015567 -0.000059211 21 8 0.000045083 -0.000008730 0.000006520 22 8 0.000188378 -0.000002920 0.000089789 23 8 -0.000009768 0.000029166 -0.000089501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000302025 RMS 0.000089845 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 7 Maximum DWI gradient std dev = 0.044175689 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27506 NET REACTION COORDINATE UP TO THIS POINT = 14.57293 # OF POINTS ALONG THE PATH = 53 # 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 -1.242131 0.727343 1.467120 2 6 0 -1.996967 1.406322 0.585123 3 6 0 -1.918203 -1.446726 0.576511 4 6 0 -1.107536 -0.729985 1.375418 5 1 0 -0.696857 1.251300 2.248241 6 1 0 -0.344144 -1.220271 1.974123 7 6 0 1.051423 0.712965 -1.562097 8 1 0 0.677338 1.422973 -2.287871 9 6 0 1.014172 -0.622461 -1.574330 10 1 0 0.603944 -1.297982 -2.313216 11 1 0 -1.833480 -2.530207 0.530514 12 1 0 -2.064664 2.490908 0.633611 13 6 0 -3.037954 -0.774136 -0.184867 14 1 0 -3.284048 -1.333419 -1.095375 15 1 0 -3.945571 -0.806614 0.441498 16 6 0 -2.709653 0.689003 -0.539430 17 1 0 -2.067758 0.717309 -1.436425 18 1 0 -3.628103 1.220138 -0.815682 19 6 0 1.730330 1.148077 -0.310859 20 6 0 1.678625 -1.116726 -0.335875 21 8 0 2.084370 -0.001895 0.395536 22 8 0 1.980737 2.251059 0.084728 23 8 0 1.884776 -2.239011 0.030936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344883 0.000000 3 C 2.444756 2.854148 0.000000 4 C 1.466401 2.445294 1.345047 0.000000 5 H 1.087201 2.116668 3.400840 2.203626 0.000000 6 H 2.203777 3.400021 2.117136 1.087012 2.511615 7 C 3.799572 3.792622 4.249305 3.920741 4.226696 8 H 4.274134 3.925084 4.814218 4.608763 4.742805 9 C 4.020359 4.224471 3.728854 3.635137 4.588099 10 H 4.669140 4.741136 3.838473 4.105826 5.384962 11 H 3.440721 3.940301 1.087762 2.116993 4.306077 12 H 2.116946 1.087778 3.940770 3.441006 2.452460 13 C 2.865045 2.535929 1.511924 2.482529 3.937403 14 H 3.870729 3.462200 2.161844 3.347559 4.955209 15 H 3.273150 2.952079 2.130303 2.988732 4.248938 16 C 2.486229 1.512312 2.536346 2.871750 3.484055 17 H 3.018665 2.136916 2.959277 3.305019 3.967529 18 H 3.338697 2.158129 3.460364 3.867448 4.240378 19 C 3.489089 3.842163 4.564233 3.797911 3.528581 20 C 3.896433 4.552360 3.725388 3.292535 4.234160 21 O 3.570110 4.321612 4.259211 3.417389 3.569066 22 O 3.823558 4.097085 5.396035 4.482180 3.584664 23 O 4.543063 5.353831 3.922756 3.610917 4.874786 6 7 8 9 10 6 H 0.000000 7 C 4.264958 0.000000 8 H 5.118082 1.082035 0.000000 9 C 3.846286 1.336002 2.192350 0.000000 10 H 4.391604 2.192790 2.722062 1.081928 0.000000 11 H 2.453174 4.818699 5.465816 4.022311 3.942869 12 H 4.304650 4.206211 4.146580 4.903805 5.491898 13 C 3.480932 4.564126 4.801387 4.286413 4.250613 14 H 4.251783 4.816828 4.971149 4.382870 4.074417 15 H 3.935775 5.594056 5.813072 5.356913 5.341159 16 C 3.944479 3.897707 3.881684 4.081400 4.251394 17 H 4.284496 3.121715 2.959473 3.363375 3.459502 18 H 4.952070 4.765745 4.554701 5.051874 5.147209 19 C 3.890200 1.488567 2.256754 2.289988 3.355798 20 C 3.072199 2.290147 3.356030 1.489821 2.257802 21 O 3.142301 2.326011 3.348232 2.326112 3.347960 22 O 4.585304 2.437496 2.830866 3.455986 4.499043 23 O 3.127602 3.456356 4.499433 2.438865 2.832156 11 12 13 14 15 11 H 0.000000 12 H 5.027492 0.000000 13 C 2.246400 3.503957 0.000000 14 H 2.485953 4.370557 1.096533 0.000000 15 H 2.727567 3.801101 1.103248 1.754171 0.000000 16 C 3.503680 2.244749 1.540868 2.174671 2.174070 17 H 3.803958 2.725934 2.175336 2.408559 3.061881 18 H 4.370126 2.481864 2.173323 2.591767 2.406036 19 C 5.190224 4.134876 5.142695 5.649537 6.050017 20 C 3.883741 5.288397 4.731415 5.025128 5.686128 21 O 4.664776 4.846156 5.212622 5.728497 6.083574 22 O 6.132494 4.089507 5.866153 6.477583 6.678156 23 O 3.762951 6.191399 5.140593 5.367067 6.017746 16 17 18 19 20 16 C 0.000000 17 H 1.103372 0.000000 18 H 1.096343 1.752950 0.000000 19 C 4.469501 3.984713 5.382642 0.000000 20 C 4.749639 4.313963 5.818290 2.265531 0.000000 21 O 4.932966 4.594943 5.965966 1.395268 1.393714 22 O 4.982906 4.588749 5.773441 1.198233 3.407368 23 O 5.477897 5.149320 6.563101 3.407792 1.198571 21 22 23 21 O 0.000000 22 O 2.276651 0.000000 23 O 2.275403 4.491418 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1526613 0.6228625 0.5185212 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 762.6509494624 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.13D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000358 -0.000085 0.000088 Rot= 1.000000 0.000070 -0.000011 0.000059 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274794831. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.711304010 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641697. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.07D-01 1.47D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 4.60D-02 5.07D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.56D-04 2.50D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.66D-07 1.13D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.05D-09 3.93D-06. 53 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.11D-12 1.17D-07. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.20D-15 4.24D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 390 with 72 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 -0.000028307 0.000001705 -0.000093768 2 6 -0.000062037 -0.000032767 -0.000098210 3 6 -0.000181430 -0.000011541 0.000160071 4 6 -0.000116211 -0.000023307 -0.000025019 5 1 -0.000002214 -0.000003596 -0.000021255 6 1 -0.000008494 -0.000000100 -0.000008082 7 6 0.000224382 0.000076892 -0.000046953 8 1 0.000029075 0.000003579 0.000002380 9 6 0.000196830 0.000072320 -0.000089929 10 1 0.000024351 0.000013419 -0.000006234 11 1 -0.000019749 0.000005787 0.000021008 12 1 -0.000003616 -0.000008352 -0.000016203 13 6 -0.000265365 -0.000022620 0.000183699 14 1 -0.000025060 0.000013166 0.000055278 15 1 0.000018211 0.000015607 0.000000385 16 6 -0.000140333 -0.000109165 -0.000007763 17 1 -0.000032218 -0.000024748 0.000025689 18 1 -0.000004131 -0.000010038 -0.000004241 19 6 0.000127883 0.000023620 0.000016947 20 6 0.000069638 0.000013293 -0.000052976 21 8 0.000040983 -0.000011483 0.000004733 22 8 0.000164260 -0.000006427 0.000090448 23 8 -0.000006445 0.000024756 -0.000090007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265365 RMS 0.000078535 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 7 Maximum DWI gradient std dev = 0.052942012 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27504 NET REACTION COORDINATE UP TO THIS POINT = 14.84797 # OF POINTS ALONG THE PATH = 54 # 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 -1.243556 0.727864 1.460900 2 6 0 -2.000284 1.404554 0.578750 3 6 0 -1.931110 -1.448598 0.585218 4 6 0 -1.113182 -0.730294 1.375291 5 1 0 -0.693999 1.253966 2.237586 6 1 0 -0.347526 -1.219798 1.971755 7 6 0 1.064557 0.717720 -1.564897 8 1 0 0.695160 1.429741 -2.291108 9 6 0 1.025713 -0.617620 -1.580179 10 1 0 0.618245 -1.291026 -2.322522 11 1 0 -1.850036 -2.532547 0.544063 12 1 0 -2.065526 2.489496 0.622385 13 6 0 -3.052904 -0.775758 -0.172933 14 1 0 -3.308207 -1.339916 -1.077865 15 1 0 -3.956303 -0.798502 0.459967 16 6 0 -2.718270 0.682757 -0.539599 17 1 0 -2.076907 0.700301 -1.437413 18 1 0 -3.634342 1.216345 -0.818916 19 6 0 1.738140 1.149280 -0.309434 20 6 0 1.682759 -1.115336 -0.339144 21 8 0 2.086707 -0.002579 0.396464 22 8 0 1.988473 2.251089 0.089431 23 8 0 1.884660 -2.238641 0.026826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344892 0.000000 3 C 2.444695 2.853997 0.000000 4 C 1.466475 2.445200 1.345058 0.000000 5 H 1.087216 2.116789 3.400679 2.203759 0.000000 6 H 2.203912 3.399896 2.117209 1.087020 2.512014 7 C 3.805645 3.802659 4.276675 3.934971 4.223619 8 H 4.281217 3.937275 4.843076 4.623671 4.740225 9 C 4.025924 4.231644 3.757961 3.649982 4.586455 10 H 4.675093 4.747654 3.870270 4.121417 5.384566 11 H 3.440739 3.940119 1.087756 2.117076 4.306057 12 H 2.117095 1.087778 3.940562 3.441057 2.452855 13 C 2.864268 2.535112 1.511929 2.482254 3.936346 14 H 3.870895 3.462246 2.161957 3.347798 4.955252 15 H 3.269657 2.948487 2.130662 2.987609 4.244430 16 C 2.485721 1.512349 2.535253 2.870509 3.483778 17 H 3.015866 2.136996 2.954667 3.299495 3.965425 18 H 3.339466 2.158481 3.460421 3.867841 4.241373 19 C 3.493162 3.850954 4.583968 3.808035 3.523290 20 C 3.898828 4.556005 3.745071 3.302247 4.231089 21 O 3.571725 4.326285 4.274277 3.424465 3.563841 22 O 3.827159 4.106852 5.412634 4.490249 3.578335 23 O 4.543396 5.354463 3.936504 3.616701 4.871883 6 7 8 9 10 6 H 0.000000 7 C 4.272688 0.000000 8 H 5.126330 1.082040 0.000000 9 C 3.855469 1.335992 2.192344 0.000000 10 H 4.402114 2.192772 2.722035 1.081933 0.000000 11 H 2.453396 4.848381 5.496903 4.055772 3.981344 12 H 4.304786 4.209610 4.151254 4.905223 5.492490 13 C 3.480795 4.595816 4.837238 4.317460 4.285273 14 H 4.252087 4.857173 5.016962 4.422318 4.119294 15 H 3.935260 5.622103 5.845476 5.386594 5.376924 16 C 3.942973 3.919469 3.908616 4.097706 4.266962 17 H 4.277846 3.144098 2.990858 3.373951 3.465926 18 H 4.952353 4.783803 4.577934 5.065477 5.160643 19 C 3.894400 1.488672 2.256878 2.290039 3.355857 20 C 3.077860 2.290140 3.356030 1.489832 2.257841 21 O 3.144622 2.326061 3.348282 2.326177 3.348038 22 O 4.587710 2.437548 2.830943 3.456008 4.499068 23 O 3.131045 3.456330 4.499417 2.438845 2.832175 11 12 13 14 15 11 H 0.000000 12 H 5.027274 0.000000 13 C 2.246616 3.502760 0.000000 14 H 2.485817 4.370297 1.096520 0.000000 15 H 2.729532 3.796360 1.103273 1.754447 0.000000 16 C 3.502332 2.245125 1.540678 2.174617 2.173933 17 H 3.798556 2.728390 2.174909 2.409950 3.062449 18 H 4.369857 2.481823 2.173439 2.589959 2.408072 19 C 5.211459 4.139123 5.165123 5.679102 6.067331 20 C 3.907580 5.288572 4.750731 5.050336 5.704208 21 O 4.681929 4.847939 5.228538 5.750409 6.095531 22 O 6.150123 4.095825 5.886095 6.504822 6.691611 23 O 3.781781 6.189825 5.153588 5.384600 6.031456 16 17 18 19 20 16 C 0.000000 17 H 1.103506 0.000000 18 H 1.096323 1.753409 0.000000 19 C 4.486670 4.003560 5.397002 0.000000 20 C 4.758401 4.317155 5.825675 2.265488 0.000000 21 O 4.943045 4.603566 5.974389 1.395195 1.393743 22 O 5.000877 4.611236 5.788941 1.198225 3.407338 23 O 5.481091 5.145424 6.565942 3.407718 1.198545 21 22 23 21 O 0.000000 22 O 2.276607 0.000000 23 O 2.275396 4.491366 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1535191 0.6190642 0.5158935 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 761.9136155243 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.14D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000360 -0.000085 0.000087 Rot= 1.000000 0.000079 0.000006 0.000084 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274794831. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.711354370 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641697. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.08D-01 1.47D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 4.61D-02 5.41D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.57D-04 2.52D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.65D-07 1.18D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.05D-09 3.94D-06. 54 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.12D-12 1.18D-07. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.21D-15 4.09D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 391 with 72 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 -0.000013961 0.000000961 -0.000092050 2 6 -0.000039407 -0.000028821 -0.000105981 3 6 -0.000153722 -0.000005834 0.000151701 4 6 -0.000107090 -0.000020578 -0.000022622 5 1 -0.000002400 -0.000005290 -0.000022008 6 1 -0.000007527 -0.000000368 -0.000005906 7 6 0.000182632 0.000070095 -0.000029646 8 1 0.000023797 0.000003368 0.000003743 9 6 0.000155762 0.000067515 -0.000069702 10 1 0.000019565 0.000012511 -0.000004381 11 1 -0.000017533 0.000009309 0.000020783 12 1 -0.000001344 -0.000011147 -0.000017395 13 6 -0.000231669 -0.000015156 0.000157794 14 1 -0.000020098 0.000016150 0.000054342 15 1 0.000022149 0.000015087 -0.000005478 16 6 -0.000111726 -0.000101679 -0.000018511 17 1 -0.000033048 -0.000022610 0.000028323 18 1 -0.000001814 -0.000010156 -0.000004717 19 6 0.000107828 0.000020468 0.000022392 20 6 0.000056466 0.000010973 -0.000046354 21 8 0.000036862 -0.000014373 0.000003758 22 8 0.000141808 -0.000010640 0.000090243 23 8 -0.000005531 0.000020215 -0.000088330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231669 RMS 0.000068341 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 6 Maximum DWI gradient std dev = 0.065903432 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27500 NET REACTION COORDINATE UP TO THIS POINT = 15.12297 # OF POINTS ALONG THE PATH = 55 # 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 -1.244194 0.728605 1.453757 2 6 0 -2.002449 1.402783 0.570972 3 6 0 -1.944162 -1.450377 0.594518 4 6 0 -1.118792 -0.730460 1.375347 5 1 0 -0.690042 1.257108 2.225556 6 1 0 -0.351185 -1.219175 1.969963 7 6 0 1.076733 0.722772 -1.566826 8 1 0 0.711661 1.437017 -2.293048 9 6 0 1.036136 -0.612468 -1.585447 10 1 0 0.630947 -1.283534 -2.331156 11 1 0 -1.867231 -2.534821 0.558960 12 1 0 -2.064604 2.488121 0.608940 13 6 0 -3.067649 -0.777273 -0.160904 14 1 0 -3.332291 -1.346659 -1.059842 15 1 0 -3.966771 -0.789594 0.478382 16 6 0 -2.726340 0.676196 -0.540495 17 1 0 -2.085926 0.682347 -1.439279 18 1 0 -3.639955 1.212357 -0.822844 19 6 0 1.745701 1.150410 -0.307449 20 6 0 1.686549 -1.113999 -0.342450 21 8 0 2.089134 -0.003536 0.397421 22 8 0 1.996227 2.250918 0.094859 23 8 0 1.884496 -2.238421 0.022169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344907 0.000000 3 C 2.444629 2.853852 0.000000 4 C 1.466542 2.445116 1.345068 0.000000 5 H 1.087232 2.116903 3.400526 2.203886 0.000000 6 H 2.204037 3.399781 2.117281 1.087029 2.512395 7 C 3.809286 3.809718 4.303464 3.948240 4.217721 8 H 4.285529 3.945906 4.871189 4.637417 4.734439 9 C 4.029285 4.236080 3.786360 3.663869 4.582439 10 H 4.678720 4.751149 3.901102 4.135896 5.381774 11 H 3.440753 3.939943 1.087750 2.117159 4.306047 12 H 2.117236 1.087780 3.940366 3.441106 2.453214 13 C 2.863527 2.534351 1.511937 2.481995 3.935341 14 H 3.871053 3.462292 2.162075 3.348048 4.955293 15 H 3.266299 2.945106 2.130978 2.986474 4.240113 16 C 2.485266 1.512384 2.534240 2.869380 3.483534 17 H 3.013355 2.137078 2.950414 3.294463 3.963565 18 H 3.340149 2.158798 3.460460 3.868184 4.242255 19 C 3.495603 3.857972 4.603557 3.817695 3.515728 20 C 3.900102 4.558205 3.764721 3.311777 4.226699 21 O 3.572527 4.330000 4.289484 3.431552 3.557404 22 O 3.829408 4.115267 5.429172 4.497956 3.569813 23 O 4.543279 5.354240 3.950597 3.622813 4.868458 6 7 8 9 10 6 H 0.000000 7 C 4.280069 0.000000 8 H 5.134029 1.082044 0.000000 9 C 3.864414 1.335987 2.192343 0.000000 10 H 4.412295 2.192758 2.722015 1.081938 0.000000 11 H 2.453620 4.878299 5.528121 4.089433 4.019874 12 H 4.304908 4.209325 4.151385 4.903425 5.489585 13 C 3.480667 4.626300 4.871581 4.347129 4.318090 14 H 4.252407 4.896844 5.061937 4.460768 4.162629 15 H 3.934694 5.648634 5.875912 5.414780 5.410776 16 C 3.941598 3.939402 3.933210 4.112032 4.279998 17 H 4.271773 3.165488 3.020752 3.383073 3.470091 18 H 4.952588 4.800036 4.598753 5.077143 5.171565 19 C 3.898521 1.488766 2.256986 2.290087 3.355913 20 C 3.083938 2.290131 3.356027 1.489836 2.257872 21 O 3.147352 2.326101 3.348320 2.326235 3.348109 22 O 4.589978 2.437601 2.831014 3.456035 4.499098 23 O 3.135448 3.456306 4.499401 2.438825 2.832196 11 12 13 14 15 11 H 0.000000 12 H 5.027067 0.000000 13 C 2.246815 3.501651 0.000000 14 H 2.485689 4.370058 1.096507 0.000000 15 H 2.731369 3.791926 1.103295 1.754714 0.000000 16 C 3.501071 2.245478 1.540505 2.174590 2.173780 17 H 3.793541 2.730654 2.174515 2.411279 3.062942 18 H 4.369585 2.481795 2.173552 2.588318 2.409939 19 C 5.233055 4.140974 5.187078 5.708543 6.083871 20 C 3.932000 5.286924 4.769563 5.075188 5.721803 21 O 4.699609 4.848364 5.244312 5.772300 6.107244 22 O 6.168062 4.100109 5.905776 6.532151 6.704412 23 O 3.801507 6.187074 5.166450 5.401931 6.045209 16 17 18 19 20 16 C 0.000000 17 H 1.103621 0.000000 18 H 1.096303 1.753827 0.000000 19 C 4.503149 4.022622 5.410616 0.000000 20 C 4.766299 4.319891 5.832182 2.265452 0.000000 21 O 4.952829 4.612486 5.982466 1.395127 1.393776 22 O 5.018572 4.634432 5.804079 1.198221 3.407316 23 O 5.483739 5.141105 6.568217 3.407651 1.198522 21 22 23 21 O 0.000000 22 O 2.276562 0.000000 23 O 2.275390 4.491317 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1545426 0.6155083 0.5134179 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 761.2361510458 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.14D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000359 -0.000083 0.000084 Rot= 1.000000 0.000090 0.000021 0.000114 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274794831. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.711397736 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641697. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.08D-01 1.48D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 4.61D-02 5.65D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.57D-04 2.53D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.64D-07 1.21D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.05D-09 3.99D-06. 54 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.12D-12 1.19D-07. 8 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.21D-15 3.95D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 392 with 72 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 -0.000000734 0.000000376 -0.000090179 2 6 -0.000020899 -0.000025090 -0.000111226 3 6 -0.000126015 0.000000236 0.000143114 4 6 -0.000096496 -0.000016957 -0.000023028 5 1 -0.000002913 -0.000007332 -0.000023027 6 1 -0.000006390 -0.000000365 -0.000004280 7 6 0.000143954 0.000062781 -0.000014338 8 1 0.000019009 0.000003109 0.000004797 9 6 0.000118685 0.000062929 -0.000052084 10 1 0.000015155 0.000011601 -0.000002850 11 1 -0.000015099 0.000013475 0.000020345 12 1 0.000000365 -0.000014739 -0.000018265 13 6 -0.000200458 -0.000008061 0.000134088 14 1 -0.000015148 0.000019542 0.000054124 15 1 0.000026400 0.000014295 -0.000011473 16 6 -0.000086500 -0.000094355 -0.000026669 17 1 -0.000034046 -0.000020399 0.000031256 18 1 0.000000029 -0.000010243 -0.000004978 19 6 0.000089494 0.000017282 0.000027068 20 6 0.000043924 0.000008415 -0.000039670 21 8 0.000032759 -0.000017283 0.000003345 22 8 0.000121271 -0.000015199 0.000088984 23 8 -0.000006346 0.000015979 -0.000085054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200458 RMS 0.000059399 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 6 Maximum DWI gradient std dev = 0.083442369 at pt 381 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27495 NET REACTION COORDINATE UP TO THIS POINT = 15.39792 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001459 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -612.683397 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00027 0.27511 3 -0.00098 0.55019 4 -0.00202 0.82530 5 -0.00327 1.10040 6 -0.00466 1.37552 7 -0.00612 1.65063 8 -0.00759 1.92575 9 -0.00905 2.20087 10 -0.01046 2.47599 11 -0.01181 2.75112 12 -0.01309 3.02625 13 -0.01428 3.30138 14 -0.01540 3.57651 15 -0.01644 3.85164 16 -0.01739 4.12677 17 -0.01827 4.40190 18 -0.01906 4.67703 19 -0.01978 4.95216 20 -0.02043 5.22729 21 -0.02101 5.50241 22 -0.02153 5.77753 23 -0.02200 6.05266 24 -0.02242 6.32779 25 -0.02280 6.60292 26 -0.02314 6.87805 27 -0.02344 7.15319 28 -0.02371 7.42834 29 -0.02394 7.70348 30 -0.02415 7.97861 31 -0.02433 8.25375 32 -0.02449 8.52886 33 -0.02462 8.80391 34 -0.02474 9.07874 35 -0.02484 9.35280 36 -0.02494 9.62583 37 -0.02505 9.89946 38 -0.02519 10.17407 39 -0.02536 10.44906 40 -0.02556 10.72413 41 -0.02579 10.99923 42 -0.02603 11.27434 43 -0.02627 11.54944 44 -0.02652 11.82452 45 -0.02675 12.09954 46 -0.02696 12.37445 47 -0.02714 12.64914 48 -0.02729 12.92360 49 -0.02742 13.19804 50 -0.02753 13.47276 51 -0.02762 13.74772 52 -0.02771 14.02279 53 -0.02778 14.29787 54 -0.02785 14.57293 55 -0.02791 14.84797 56 -0.02796 15.12297 57 -0.02800 15.39792 -------------------------------------------------------------------------- Total number of points: 56 Total number of gradient calculations: 57 Total number of Hessian calculations: 57 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 -1.244194 0.728605 1.453757 2 6 0 -2.002449 1.402783 0.570972 3 6 0 -1.944162 -1.450377 0.594518 4 6 0 -1.118792 -0.730460 1.375347 5 1 0 -0.690042 1.257108 2.225556 6 1 0 -0.351185 -1.219175 1.969963 7 6 0 1.076733 0.722772 -1.566826 8 1 0 0.711661 1.437017 -2.293048 9 6 0 1.036136 -0.612468 -1.585447 10 1 0 0.630947 -1.283534 -2.331156 11 1 0 -1.867231 -2.534821 0.558960 12 1 0 -2.064604 2.488121 0.608940 13 6 0 -3.067649 -0.777273 -0.160904 14 1 0 -3.332291 -1.346659 -1.059842 15 1 0 -3.966771 -0.789594 0.478382 16 6 0 -2.726340 0.676196 -0.540495 17 1 0 -2.085926 0.682347 -1.439279 18 1 0 -3.639955 1.212357 -0.822844 19 6 0 1.745701 1.150410 -0.307449 20 6 0 1.686549 -1.113999 -0.342450 21 8 0 2.089134 -0.003536 0.397421 22 8 0 1.996227 2.250918 0.094859 23 8 0 1.884496 -2.238421 0.022169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344907 0.000000 3 C 2.444629 2.853852 0.000000 4 C 1.466542 2.445116 1.345068 0.000000 5 H 1.087232 2.116903 3.400526 2.203886 0.000000 6 H 2.204037 3.399781 2.117281 1.087029 2.512395 7 C 3.809286 3.809718 4.303464 3.948240 4.217721 8 H 4.285529 3.945906 4.871189 4.637417 4.734439 9 C 4.029285 4.236080 3.786360 3.663869 4.582439 10 H 4.678720 4.751149 3.901102 4.135896 5.381774 11 H 3.440753 3.939943 1.087750 2.117159 4.306047 12 H 2.117236 1.087780 3.940366 3.441106 2.453214 13 C 2.863527 2.534351 1.511937 2.481995 3.935341 14 H 3.871053 3.462292 2.162075 3.348048 4.955293 15 H 3.266299 2.945106 2.130978 2.986474 4.240113 16 C 2.485266 1.512384 2.534240 2.869380 3.483534 17 H 3.013355 2.137078 2.950414 3.294463 3.963565 18 H 3.340149 2.158798 3.460460 3.868184 4.242255 19 C 3.495603 3.857972 4.603557 3.817695 3.515728 20 C 3.900102 4.558205 3.764721 3.311777 4.226699 21 O 3.572527 4.330000 4.289484 3.431552 3.557404 22 O 3.829408 4.115267 5.429172 4.497956 3.569813 23 O 4.543279 5.354240 3.950597 3.622813 4.868458 6 7 8 9 10 6 H 0.000000 7 C 4.280069 0.000000 8 H 5.134029 1.082044 0.000000 9 C 3.864414 1.335987 2.192343 0.000000 10 H 4.412295 2.192758 2.722015 1.081938 0.000000 11 H 2.453620 4.878299 5.528121 4.089433 4.019874 12 H 4.304908 4.209325 4.151385 4.903425 5.489585 13 C 3.480667 4.626300 4.871581 4.347129 4.318090 14 H 4.252407 4.896844 5.061937 4.460768 4.162629 15 H 3.934694 5.648634 5.875912 5.414780 5.410776 16 C 3.941598 3.939402 3.933210 4.112032 4.279998 17 H 4.271773 3.165488 3.020752 3.383073 3.470091 18 H 4.952588 4.800036 4.598753 5.077143 5.171565 19 C 3.898521 1.488766 2.256986 2.290087 3.355913 20 C 3.083938 2.290131 3.356027 1.489836 2.257872 21 O 3.147352 2.326101 3.348320 2.326235 3.348109 22 O 4.589978 2.437601 2.831014 3.456035 4.499098 23 O 3.135448 3.456306 4.499401 2.438825 2.832196 11 12 13 14 15 11 H 0.000000 12 H 5.027067 0.000000 13 C 2.246815 3.501651 0.000000 14 H 2.485689 4.370058 1.096507 0.000000 15 H 2.731369 3.791926 1.103295 1.754714 0.000000 16 C 3.501071 2.245478 1.540505 2.174590 2.173780 17 H 3.793541 2.730654 2.174515 2.411279 3.062942 18 H 4.369585 2.481795 2.173552 2.588318 2.409939 19 C 5.233055 4.140974 5.187078 5.708543 6.083871 20 C 3.932000 5.286924 4.769563 5.075188 5.721803 21 O 4.699609 4.848364 5.244312 5.772300 6.107244 22 O 6.168062 4.100109 5.905776 6.532151 6.704412 23 O 3.801507 6.187074 5.166450 5.401931 6.045209 16 17 18 19 20 16 C 0.000000 17 H 1.103621 0.000000 18 H 1.096303 1.753827 0.000000 19 C 4.503149 4.022622 5.410616 0.000000 20 C 4.766299 4.319891 5.832182 2.265452 0.000000 21 O 4.952829 4.612486 5.982466 1.395127 1.393776 22 O 5.018572 4.634432 5.804079 1.198221 3.407316 23 O 5.483739 5.141105 6.568217 3.407651 1.198522 21 22 23 21 O 0.000000 22 O 2.276562 0.000000 23 O 2.275390 4.491317 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1545426 0.6155083 0.5134179 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21965 -19.17156 -19.17134 -10.34643 -10.34602 Alpha occ. eigenvalues -- -10.24927 -10.24811 -10.19605 -10.19465 -10.19210 Alpha occ. eigenvalues -- -10.19184 -10.18778 -10.18703 -1.14377 -1.08097 Alpha occ. eigenvalues -- -1.04292 -0.84940 -0.84008 -0.74505 -0.74428 Alpha occ. eigenvalues -- -0.70147 -0.63449 -0.62264 -0.59778 -0.59188 Alpha occ. eigenvalues -- -0.51605 -0.50990 -0.49892 -0.49138 -0.48016 Alpha occ. eigenvalues -- -0.46379 -0.44760 -0.44397 -0.42460 -0.42027 Alpha occ. eigenvalues -- -0.41552 -0.41215 -0.39482 -0.37548 -0.33892 Alpha occ. eigenvalues -- -0.33693 -0.32458 -0.32169 -0.31866 -0.30821 Alpha occ. eigenvalues -- -0.29116 -0.21588 Alpha virt. eigenvalues -- -0.10775 -0.02872 0.03177 0.05707 0.07513 Alpha virt. eigenvalues -- 0.08876 0.09719 0.12494 0.13178 0.13365 Alpha virt. eigenvalues -- 0.14571 0.15047 0.16419 0.16892 0.18674 Alpha virt. eigenvalues -- 0.19460 0.20228 0.22359 0.22614 0.24806 Alpha virt. eigenvalues -- 0.26034 0.28829 0.30297 0.33332 0.39395 Alpha virt. eigenvalues -- 0.39976 0.40378 0.41462 0.46785 0.47358 Alpha virt. eigenvalues -- 0.49010 0.49899 0.50283 0.52111 0.53913 Alpha virt. eigenvalues -- 0.56674 0.57987 0.58503 0.59067 0.59545 Alpha virt. eigenvalues -- 0.62103 0.62356 0.63136 0.64093 0.65933 Alpha virt. eigenvalues -- 0.66142 0.67878 0.70239 0.72225 0.74886 Alpha virt. eigenvalues -- 0.75460 0.76574 0.76686 0.79803 0.80591 Alpha virt. eigenvalues -- 0.82140 0.83216 0.84137 0.84860 0.85942 Alpha virt. eigenvalues -- 0.86667 0.88393 0.90128 0.90240 0.92172 Alpha virt. eigenvalues -- 0.93012 0.94057 0.95758 0.96293 0.97515 Alpha virt. eigenvalues -- 1.00103 1.02158 1.03285 1.05809 1.07173 Alpha virt. eigenvalues -- 1.07678 1.07981 1.10362 1.13513 1.14579 Alpha virt. eigenvalues -- 1.24219 1.25022 1.30010 1.32710 1.34308 Alpha virt. eigenvalues -- 1.35460 1.36233 1.37376 1.41815 1.43584 Alpha virt. eigenvalues -- 1.47668 1.48647 1.50865 1.51882 1.54498 Alpha virt. eigenvalues -- 1.57711 1.58613 1.62165 1.70027 1.70965 Alpha virt. eigenvalues -- 1.71845 1.74239 1.75724 1.78568 1.78718 Alpha virt. eigenvalues -- 1.79369 1.82690 1.82962 1.85185 1.85785 Alpha virt. eigenvalues -- 1.89246 1.91718 1.93241 1.93719 1.94951 Alpha virt. eigenvalues -- 1.99451 2.00342 2.03863 2.05080 2.06054 Alpha virt. eigenvalues -- 2.07294 2.12373 2.17555 2.18396 2.22303 Alpha virt. eigenvalues -- 2.23548 2.24346 2.26367 2.29479 2.32137 Alpha virt. eigenvalues -- 2.33101 2.37126 2.38661 2.50204 2.51071 Alpha virt. eigenvalues -- 2.51960 2.52407 2.55211 2.59834 2.61079 Alpha virt. eigenvalues -- 2.64405 2.66065 2.67633 2.67874 2.68835 Alpha virt. eigenvalues -- 2.73335 2.77161 2.81043 2.92411 2.93880 Alpha virt. eigenvalues -- 2.97208 3.01878 3.13210 3.16927 3.21181 Alpha virt. eigenvalues -- 3.96263 3.99491 4.10020 4.12472 4.18410 Alpha virt. eigenvalues -- 4.20119 4.32852 4.35324 4.36093 4.41347 Alpha virt. eigenvalues -- 4.47184 4.61544 4.82823 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.837775 0.658750 -0.035235 0.433338 0.364681 -0.045693 2 C 0.658750 4.943274 -0.038732 -0.034398 -0.048410 0.005679 3 C -0.035235 -0.038732 4.949587 0.654002 0.005676 -0.048306 4 C 0.433338 -0.034398 0.654002 4.857367 -0.045975 0.363479 5 H 0.364681 -0.048410 0.005676 -0.045975 0.588588 -0.004832 6 H -0.045693 0.005679 -0.048306 0.363479 -0.004832 0.580015 7 C 0.002439 0.002688 -0.000736 -0.002320 0.000069 -0.000142 8 H 0.000027 0.000127 -0.000012 -0.000007 -0.000001 0.000000 9 C -0.001419 -0.001292 0.002960 0.002715 -0.000018 0.000135 10 H -0.000022 -0.000036 0.000349 0.000139 0.000000 -0.000007 11 H 0.005004 0.000233 0.362825 -0.034647 -0.000157 -0.007467 12 H -0.034642 0.362974 0.000221 0.005043 -0.007662 -0.000153 13 C -0.025936 -0.028417 0.369588 -0.036417 -0.000089 0.006179 14 H 0.000689 0.003823 -0.030405 0.003253 0.000008 -0.000132 15 H 0.003440 0.001319 -0.040743 -0.007140 0.000008 -0.000196 16 C -0.035339 0.369527 -0.027135 -0.027613 0.006239 -0.000114 17 H -0.006943 -0.042649 0.001316 0.003397 -0.000175 -0.000002 18 H 0.002925 -0.029413 0.003725 0.000698 -0.000143 0.000008 19 C 0.003433 0.001250 0.000059 0.000387 0.000379 0.000017 20 C 0.000452 0.000119 0.001225 0.003138 -0.000005 0.001681 21 O -0.000261 -0.000125 -0.000102 0.000723 -0.000027 -0.000024 22 O -0.000931 -0.000400 0.000002 -0.000009 0.000191 0.000005 23 O 0.000059 0.000006 -0.000611 -0.002135 -0.000002 0.001374 7 8 9 10 11 12 1 C 0.002439 0.000027 -0.001419 -0.000022 0.005004 -0.034642 2 C 0.002688 0.000127 -0.001292 -0.000036 0.000233 0.362974 3 C -0.000736 -0.000012 0.002960 0.000349 0.362825 0.000221 4 C -0.002320 -0.000007 0.002715 0.000139 -0.034647 0.005043 5 H 0.000069 -0.000001 -0.000018 0.000000 -0.000157 -0.007662 6 H -0.000142 0.000000 0.000135 -0.000007 -0.007467 -0.000153 7 C 5.218853 0.357454 0.461622 -0.031137 0.000004 -0.000064 8 H 0.357454 0.509325 -0.030804 -0.001982 0.000000 0.000012 9 C 0.461622 -0.030804 5.208186 0.357622 -0.000039 -0.000003 10 H -0.031137 -0.001982 0.357622 0.509746 0.000013 0.000000 11 H 0.000004 0.000000 -0.000039 0.000013 0.585199 0.000012 12 H -0.000064 0.000012 -0.000003 0.000000 0.000012 0.587899 13 C -0.000056 -0.000003 -0.000192 -0.000006 -0.050732 0.003744 14 H 0.000004 -0.000001 -0.000007 0.000010 -0.003942 -0.000134 15 H -0.000004 0.000000 0.000007 0.000001 0.002263 0.000019 16 C -0.000836 -0.000002 -0.000349 0.000003 0.003754 -0.051373 17 H 0.000659 0.000500 0.002425 0.000211 -0.000004 0.002401 18 H 0.000030 -0.000001 0.000008 0.000000 -0.000133 -0.003931 19 C 0.337255 -0.027696 -0.024794 0.004313 0.000001 0.000038 20 C -0.024279 0.004239 0.338279 -0.027790 0.000031 0.000000 21 O -0.096952 0.002423 -0.095977 0.002429 0.000000 0.000000 22 O -0.069963 -0.000097 0.004408 -0.000035 0.000000 0.000022 23 O 0.004384 -0.000036 -0.069124 -0.000156 0.000129 0.000000 13 14 15 16 17 18 1 C -0.025936 0.000689 0.003440 -0.035339 -0.006943 0.002925 2 C -0.028417 0.003823 0.001319 0.369527 -0.042649 -0.029413 3 C 0.369588 -0.030405 -0.040743 -0.027135 0.001316 0.003725 4 C -0.036417 0.003253 -0.007140 -0.027613 0.003397 0.000698 5 H -0.000089 0.000008 0.000008 0.006239 -0.000175 -0.000143 6 H 0.006179 -0.000132 -0.000196 -0.000114 -0.000002 0.000008 7 C -0.000056 0.000004 -0.000004 -0.000836 0.000659 0.000030 8 H -0.000003 -0.000001 0.000000 -0.000002 0.000500 -0.000001 9 C -0.000192 -0.000007 0.000007 -0.000349 0.002425 0.000008 10 H -0.000006 0.000010 0.000001 0.000003 0.000211 0.000000 11 H -0.050732 -0.003942 0.002263 0.003754 -0.000004 -0.000133 12 H 0.003744 -0.000134 0.000019 -0.051373 0.002401 -0.003931 13 C 5.034656 0.365572 0.361988 0.369935 -0.037452 -0.032399 14 H 0.365572 0.599101 -0.037201 -0.033426 -0.007191 0.000114 15 H 0.361988 -0.037201 0.596770 -0.036138 0.006644 -0.007284 16 C 0.369935 -0.033426 -0.036138 5.042223 0.355320 0.366398 17 H -0.037452 -0.007191 0.006644 0.355320 0.622673 -0.038062 18 H -0.032399 0.000114 -0.007284 0.366398 -0.038062 0.591644 19 C 0.000000 0.000000 0.000000 -0.000067 -0.000006 0.000001 20 C -0.000017 -0.000002 0.000001 -0.000006 -0.000052 0.000000 21 O 0.000002 0.000000 0.000000 -0.000001 -0.000003 0.000000 22 O 0.000000 0.000000 0.000000 -0.000002 0.000012 0.000000 23 O 0.000005 0.000000 0.000000 0.000000 -0.000003 0.000000 19 20 21 22 23 1 C 0.003433 0.000452 -0.000261 -0.000931 0.000059 2 C 0.001250 0.000119 -0.000125 -0.000400 0.000006 3 C 0.000059 0.001225 -0.000102 0.000002 -0.000611 4 C 0.000387 0.003138 0.000723 -0.000009 -0.002135 5 H 0.000379 -0.000005 -0.000027 0.000191 -0.000002 6 H 0.000017 0.001681 -0.000024 0.000005 0.001374 7 C 0.337255 -0.024279 -0.096952 -0.069963 0.004384 8 H -0.027696 0.004239 0.002423 -0.000097 -0.000036 9 C -0.024794 0.338279 -0.095977 0.004408 -0.069124 10 H 0.004313 -0.027790 0.002429 -0.000035 -0.000156 11 H 0.000001 0.000031 0.000000 0.000000 0.000129 12 H 0.000038 0.000000 0.000000 0.000022 0.000000 13 C 0.000000 -0.000017 0.000002 0.000000 0.000005 14 H 0.000000 -0.000002 0.000000 0.000000 0.000000 15 H 0.000000 0.000001 0.000000 0.000000 0.000000 16 C -0.000067 -0.000006 -0.000001 -0.000002 0.000000 17 H -0.000006 -0.000052 -0.000003 0.000012 -0.000003 18 H 0.000001 0.000000 0.000000 0.000000 0.000000 19 C 4.297322 -0.038187 0.223869 0.602467 -0.000370 20 C -0.038187 4.300124 0.221404 -0.000278 0.595716 21 O 0.223869 0.221404 8.338000 -0.062248 -0.062081 22 O 0.602467 -0.000278 -0.062248 7.952350 -0.000027 23 O -0.000370 0.595716 -0.062081 -0.000027 7.962769 Mulliken charges: 1 1 C -0.126591 2 C -0.125895 3 C -0.129518 4 C -0.137016 5 H 0.141658 6 H 0.148498 7 C -0.158972 8 H 0.186536 9 C -0.154349 10 H 0.186336 11 H 0.137654 12 H 0.135578 13 C -0.299955 14 H 0.139865 15 H 0.156246 16 C -0.300996 17 H 0.136983 18 H 0.145817 19 C 0.620329 20 C 0.624207 21 O -0.471049 22 O -0.425466 23 O -0.429898 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015066 2 C 0.009683 3 C 0.008135 4 C 0.011482 7 C 0.027564 9 C 0.031987 13 C -0.003844 16 C -0.018196 19 C 0.620329 20 C 0.624207 21 O -0.471049 22 O -0.425466 23 O -0.429898 APT charges: 1 1 C -0.630642 2 C -0.359647 3 C -0.250141 4 C -0.684759 5 H 0.443263 6 H 0.370867 7 C -0.483971 8 H 0.562675 9 C -0.498828 10 H 0.550334 11 H 0.512540 12 H 0.550696 13 C -1.098333 14 H 0.496244 15 H 0.625372 16 C -0.828397 17 H 0.196138 18 H 0.682528 19 C -0.343210 20 C -0.311780 21 O -0.215620 22 O 0.378158 23 O 0.336513 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.187379 2 C 0.191050 3 C 0.262399 4 C -0.313893 7 C 0.078704 9 C 0.051505 13 C 0.023282 16 C 0.050270 19 C -0.343210 20 C -0.311780 21 O -0.215620 22 O 0.378158 23 O 0.336513 Electronic spatial extent (au): = 2352.7283 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7031 Y= 0.0703 Z= -3.4076 Tot= 4.3501 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.9039 YY= -81.4640 ZZ= -68.7853 XY= -0.2272 XZ= -2.4508 YZ= -0.1412 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8528 YY= -5.4130 ZZ= 7.2658 XY= -0.2272 XZ= -2.4508 YZ= -0.1412 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 23.4787 YYY= 0.3975 ZZZ= -6.9237 XYY= -13.9349 XXY= -0.8981 XXZ= -12.5645 XZZ= 20.3366 YZZ= 0.8658 YYZ= -4.3867 XYZ= -1.0672 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1756.5303 YYYY= -842.8452 ZZZZ= -462.1950 XXXY= -21.9654 XXXZ= 104.0897 YYYX= -21.4453 YYYZ= 3.8779 ZZZX= 112.2547 ZZZY= 8.1815 XXYY= -462.7656 XXZZ= -391.0650 YYZZ= -196.9018 XXYZ= -0.5036 YYXZ= 28.7128 ZZXY= -5.8100 N-N= 7.612361510458D+02 E-N=-2.949816351381D+03 KE= 6.070638430364D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.277 3.130 246.534 31.699 0.923 136.863 This type of calculation cannot be archived. DEFINE YOUR TERMS, YOU WILL PERMIT ME AGAIN TO SAY, OR WE SHALL NEVER UNDERSTAND ONE ANOTHER. -- VOLTAIRE Job cpu time: 0 days 23 hours 13 minutes 11.8 seconds. File lengths (MBytes): RWF= 136 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 18 20:42:06 2014.