Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/88104/Gau-12672.inp" -scrdir="/home/scan-user-1/run/88104/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 12673. 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 13-Feb-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6507214.cx1b/rwf ---------------------------------------------------------------------- # irc=(maxpoints=70,recorrect=never,calcall) rb3lyp/6-31g(d) geom=conn ectivity ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=3,38=1,42=70,44=3,57=2,71=1,131=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=-5,116=1,140=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=10,26=3,42=70,44=3,71=1,131=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=-5,116=1,140=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=10,26=3,42=70,44=3,71=1,131=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.38179 -0.69699 -1.05605 C -0.38179 0.69699 -1.05605 C -1.50855 1.14181 -0.20666 O -2.06964 0. 0.37778 C -1.50856 -1.14181 -0.20666 O -1.93678 2.24238 0.0159 O -1.93679 -2.24237 0.0159 C 0.93394 0.70154 1.46098 C 0.93396 -0.70153 1.46099 C 1.31085 -1.36556 0.29798 C 1.31083 1.36556 0.29797 C 2.39743 0.77912 -0.58 C 2.39743 -0.77911 -0.58001 H -0.00546 -1.34302 -1.83773 H -0.00546 1.34301 -1.83774 H 1.15805 2.44024 0.23202 H 0.428 1.24124 2.25697 H 0.42802 -1.24123 2.25699 H 1.15808 -2.44025 0.23205 H 2.32397 -1.17515 -1.59836 H 3.35701 -1.1421 -0.18873 H 2.32401 1.17516 -1.59835 H 3.357 1.14209 -0.18868 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 70 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. 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 -0.381792 -0.696992 -1.056051 2 6 0 -0.381788 0.696985 -1.056049 3 6 0 -1.508552 1.141808 -0.206663 4 8 0 -2.069644 0.000001 0.377778 5 6 0 -1.508555 -1.141811 -0.206664 6 8 0 -1.936779 2.242375 0.015899 7 8 0 -1.936790 -2.242374 0.015899 8 6 0 0.933943 0.701540 1.460984 9 6 0 0.933957 -0.701532 1.460992 10 6 0 1.310847 -1.365561 0.297984 11 6 0 1.310825 1.365559 0.297967 12 6 0 2.397434 0.779115 -0.579999 13 6 0 2.397430 -0.779114 -0.580010 14 1 0 -0.005459 -1.343016 -1.837733 15 1 0 -0.005457 1.343005 -1.837736 16 1 0 1.158048 2.440242 0.232021 17 1 0 0.427998 1.241237 2.256973 18 1 0 0.428023 -1.241231 2.256989 19 1 0 1.158076 -2.440246 0.232047 20 1 0 2.323968 -1.175146 -1.598361 21 1 0 3.357005 -1.142101 -0.188731 22 1 0 2.324013 1.175160 -1.598349 23 1 0 3.356995 1.142091 -0.188679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393977 0.000000 3 C 2.317808 1.479500 0.000000 4 O 2.321747 2.321746 1.400042 0.000000 5 C 1.479499 2.317807 2.283619 1.400046 0.000000 6 O 3.493843 2.440348 1.201732 2.275269 3.418424 7 O 2.440349 3.493842 3.418422 2.275270 1.201731 8 C 3.165836 2.840180 2.990094 3.269102 3.484937 9 C 2.840197 3.165838 3.484943 3.269116 2.990115 10 C 2.268352 2.992075 3.806649 3.646758 2.872936 11 C 2.992062 2.268323 2.872908 3.646737 3.806634 12 C 3.182706 2.820894 3.940514 4.634559 4.368763 13 C 2.820892 3.182693 4.368756 4.634558 3.940515 14 H 1.081666 2.216812 3.330770 3.312558 2.227143 15 H 2.216810 1.081666 2.227145 3.312556 3.330767 16 H 3.724577 2.658790 2.998188 4.048953 4.487128 17 H 3.922833 3.453705 3.135222 3.363072 3.936834 18 H 3.453727 3.922843 3.936849 3.363098 3.135252 19 H 2.658820 3.724593 4.487146 4.048978 2.998220 20 H 2.800691 3.334680 4.689702 4.958823 4.077519 21 H 3.863802 4.255943 5.374961 5.574392 4.865593 22 H 3.334730 2.800732 4.077555 4.958861 4.689746 23 H 4.255947 3.863800 4.865580 5.574375 5.374952 6 7 8 9 10 6 O 0.000000 7 O 4.484749 0.000000 8 C 3.564195 4.358441 0.000000 9 C 4.358441 3.564222 1.403072 0.000000 10 C 4.862494 3.375725 2.401569 1.391247 0.000000 11 C 3.375693 4.862484 1.391248 2.401567 2.731120 12 C 4.613201 5.316953 2.512655 2.915429 2.559524 13 C 5.316942 4.613209 2.915439 2.512660 1.515076 14 H 4.474481 2.823975 3.993021 3.489354 2.508876 15 H 2.823975 4.474478 3.489341 3.993023 3.691922 16 H 3.108668 5.617083 2.140948 3.381025 3.809440 17 H 3.408352 4.769715 1.086670 2.159614 3.378233 18 H 4.769726 3.408389 2.159615 1.086672 2.152333 19 H 5.617098 3.108709 3.381027 2.140949 1.087490 20 H 5.695547 4.679623 3.848858 3.393535 2.158425 21 H 6.286549 5.410798 3.462918 2.964262 2.115086 22 H 4.679647 5.695593 3.393542 3.848869 3.328340 23 H 5.410778 6.286542 2.964229 3.462871 3.272901 11 12 13 14 15 11 C 0.000000 12 C 1.515078 0.000000 13 C 2.559527 1.558229 0.000000 14 H 3.691910 3.443723 2.770149 0.000000 15 H 2.508851 2.770155 3.443709 2.686021 0.000000 16 H 1.087489 2.225937 3.543969 4.466617 2.615639 17 H 2.152335 3.484343 4.001119 4.861365 4.118845 18 H 3.378233 4.001110 3.484348 4.118861 4.861374 19 H 3.809440 3.543968 2.225937 2.615668 4.466632 20 H 3.328318 2.204902 1.095115 2.347703 3.438692 21 H 3.272932 2.182874 1.098018 3.750432 4.494566 22 H 2.158429 1.095116 2.204902 3.438743 2.347745 23 H 2.115082 1.098016 2.182873 4.494578 3.750445 16 17 18 19 20 16 H 0.000000 17 H 2.463943 0.000000 18 H 4.264584 2.482468 0.000000 19 H 4.880488 4.264582 2.463941 0.000000 20 H 4.216717 4.929220 4.296824 2.512006 0.000000 21 H 4.224408 4.498983 3.817107 2.587957 1.747946 22 H 2.512003 4.296830 4.929235 4.216743 2.350306 23 H 2.587963 3.817076 4.498932 4.224381 2.902402 21 22 23 21 H 0.000000 22 H 2.902377 0.000000 23 H 2.284192 1.747946 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): 1.2240543 0.8477408 0.6467122 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 813.3688947989 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= 8.24D-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) = -612.683396769 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= 2.14D-01 1.02D-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= 1.06D-01 1.01D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.15D-03 4.65D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 7.04D-06 4.41D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.36D-08 1.96D-05. 55 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.55D-11 5.29D-07. 11 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.65D-14 1.47D-08. 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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20128 -19.14544 -19.14544 -10.32361 -10.32359 Alpha occ. eigenvalues -- -10.23150 -10.23148 -10.22562 -10.22505 -10.21708 Alpha occ. eigenvalues -- -10.21690 -10.20981 -10.20929 -1.12094 -1.05653 Alpha occ. eigenvalues -- -1.01835 -0.87275 -0.81556 -0.77179 -0.77020 Alpha occ. eigenvalues -- -0.68414 -0.64120 -0.62294 -0.61480 -0.57389 Alpha occ. eigenvalues -- -0.53480 -0.50385 -0.49400 -0.48969 -0.47056 Alpha occ. eigenvalues -- -0.46069 -0.44484 -0.43822 -0.43492 -0.42617 Alpha occ. eigenvalues -- -0.42026 -0.39956 -0.38854 -0.38175 -0.36456 Alpha occ. eigenvalues -- -0.35777 -0.34491 -0.31580 -0.29678 -0.27217 Alpha occ. eigenvalues -- -0.26655 -0.24229 Alpha virt. eigenvalues -- -0.06773 -0.05260 0.01825 0.05337 0.05760 Alpha virt. eigenvalues -- 0.09716 0.10259 0.10575 0.12022 0.13758 Alpha virt. eigenvalues -- 0.14171 0.15264 0.16666 0.17508 0.17706 Alpha virt. eigenvalues -- 0.19838 0.21243 0.22065 0.22443 0.25425 Alpha virt. eigenvalues -- 0.27491 0.27658 0.30572 0.32446 0.38985 Alpha virt. eigenvalues -- 0.39925 0.42227 0.44300 0.45561 0.46120 Alpha virt. eigenvalues -- 0.48479 0.49903 0.52377 0.54085 0.54211 Alpha virt. eigenvalues -- 0.55883 0.56251 0.57122 0.59322 0.61788 Alpha virt. eigenvalues -- 0.62011 0.63279 0.64374 0.65598 0.67824 Alpha virt. eigenvalues -- 0.70069 0.71690 0.72985 0.75264 0.77415 Alpha virt. eigenvalues -- 0.77519 0.78678 0.81831 0.82096 0.82294 Alpha virt. eigenvalues -- 0.82948 0.83576 0.84459 0.85551 0.86019 Alpha virt. eigenvalues -- 0.86573 0.87610 0.89303 0.90772 0.92058 Alpha virt. eigenvalues -- 0.94368 0.94390 0.97258 0.99761 1.03103 Alpha virt. eigenvalues -- 1.04347 1.04431 1.07565 1.07801 1.08165 Alpha virt. eigenvalues -- 1.14948 1.15945 1.18250 1.19679 1.23766 Alpha virt. eigenvalues -- 1.24276 1.31787 1.35072 1.35628 1.37409 Alpha virt. eigenvalues -- 1.38494 1.40377 1.43687 1.45295 1.48598 Alpha virt. eigenvalues -- 1.50208 1.51624 1.52384 1.61584 1.63366 Alpha virt. eigenvalues -- 1.69145 1.71425 1.72023 1.73008 1.76304 Alpha virt. eigenvalues -- 1.77755 1.77918 1.79645 1.80456 1.82033 Alpha virt. eigenvalues -- 1.82443 1.84876 1.85991 1.86527 1.89842 Alpha virt. eigenvalues -- 1.92884 1.95318 1.96029 1.98631 2.01078 Alpha virt. eigenvalues -- 2.04059 2.05344 2.07178 2.08685 2.08813 Alpha virt. eigenvalues -- 2.13517 2.14459 2.22479 2.22562 2.26000 Alpha virt. eigenvalues -- 2.26700 2.29474 2.29540 2.31463 2.37115 Alpha virt. eigenvalues -- 2.37561 2.38760 2.41450 2.42271 2.46731 Alpha virt. eigenvalues -- 2.52135 2.57992 2.58156 2.62351 2.64350 Alpha virt. eigenvalues -- 2.65796 2.67078 2.67365 2.69212 2.69764 Alpha virt. eigenvalues -- 2.72640 2.81356 2.83419 2.89750 2.92083 Alpha virt. eigenvalues -- 2.99340 3.03256 3.08486 3.14578 3.23702 Alpha virt. eigenvalues -- 4.03890 4.09581 4.10947 4.17762 4.30264 Alpha virt. eigenvalues -- 4.34171 4.40754 4.41730 4.50917 4.54858 Alpha virt. eigenvalues -- 4.55468 4.74084 4.93953 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.397109 0.368477 -0.030439 -0.099416 0.325401 0.003664 2 C 0.368477 5.397113 0.325398 -0.099416 -0.030439 -0.074189 3 C -0.030439 0.325398 4.305760 0.215545 -0.025546 0.610137 4 O -0.099416 -0.099416 0.215545 8.360693 0.215544 -0.065070 5 C 0.325401 -0.030439 -0.025546 0.215544 4.305759 0.000059 6 O 0.003664 -0.074189 0.610137 -0.065070 0.000059 7.984613 7 O -0.074188 0.003664 0.000059 -0.065070 0.610138 -0.000027 8 C -0.030023 -0.003740 -0.002570 0.003592 -0.000913 -0.002276 9 C -0.003738 -0.030022 -0.000912 0.003591 -0.002570 0.000144 10 C 0.100676 -0.018695 0.000234 -0.002027 -0.005499 0.000023 11 C -0.018696 0.100678 -0.005500 -0.002028 0.000234 -0.002597 12 C -0.010361 -0.012749 0.000742 -0.000007 0.000133 0.000089 13 C -0.012748 -0.010361 0.000133 -0.000007 0.000742 0.000000 14 H 0.356128 -0.030382 0.003712 0.002655 -0.026620 -0.000034 15 H -0.030382 0.356128 -0.026620 0.002655 0.003712 0.000418 16 H 0.001416 -0.013643 -0.000207 0.000070 -0.000021 0.002778 17 H -0.000076 0.000664 0.001552 -0.000306 -0.000066 0.000300 18 H 0.000664 -0.000076 -0.000066 -0.000306 0.001552 0.000002 19 H -0.013642 0.001416 -0.000021 0.000070 -0.000207 0.000000 20 H -0.005207 0.001199 -0.000019 0.000000 0.000255 0.000000 21 H 0.002101 0.000187 0.000002 0.000000 -0.000028 0.000000 22 H 0.001199 -0.005207 0.000255 0.000000 -0.000019 0.000004 23 H 0.000187 0.002101 -0.000028 0.000000 0.000002 -0.000001 7 8 9 10 11 12 1 C -0.074188 -0.030023 -0.003738 0.100676 -0.018696 -0.010361 2 C 0.003664 -0.003740 -0.030022 -0.018695 0.100678 -0.012749 3 C 0.000059 -0.002570 -0.000912 0.000234 -0.005500 0.000742 4 O -0.065070 0.003592 0.003591 -0.002027 -0.002028 -0.000007 5 C 0.610138 -0.000913 -0.002570 -0.005499 0.000234 0.000133 6 O -0.000027 -0.002276 0.000144 0.000023 -0.002597 0.000089 7 O 7.984610 0.000144 -0.002276 -0.002597 0.000023 0.000000 8 C 0.000144 4.895990 0.512288 -0.042801 0.546448 -0.031222 9 C -0.002276 0.512288 4.895983 0.546452 -0.042802 -0.028368 10 C -0.002597 -0.042801 0.546452 4.989201 -0.021651 -0.031955 11 C 0.000023 0.546448 -0.042802 -0.021651 4.989209 0.372818 12 C 0.000000 -0.031222 -0.028368 -0.031955 0.372818 5.061507 13 C 0.000089 -0.028368 -0.031222 0.372819 -0.031954 0.327555 14 H 0.000418 0.000618 0.000292 -0.009884 0.000943 -0.000388 15 H -0.000034 0.000292 0.000618 0.000943 -0.009885 -0.003140 16 H 0.000000 -0.038225 0.006671 0.000227 0.364727 -0.045641 17 H 0.000002 0.372197 -0.045388 0.005500 -0.047015 0.005056 18 H 0.000300 -0.045388 0.372197 -0.047015 0.005500 -0.000087 19 H 0.002777 0.006671 -0.038225 0.364728 0.000227 0.004711 20 H 0.000004 0.000743 0.003594 -0.033835 0.001400 -0.029468 21 H -0.000001 0.001668 -0.005806 -0.035599 0.001682 -0.032128 22 H 0.000000 0.003594 0.000743 0.001401 -0.033834 0.364448 23 H 0.000000 -0.005806 0.001668 0.001682 -0.035599 0.375139 13 14 15 16 17 18 1 C -0.012748 0.356128 -0.030382 0.001416 -0.000076 0.000664 2 C -0.010361 -0.030382 0.356128 -0.013643 0.000664 -0.000076 3 C 0.000133 0.003712 -0.026620 -0.000207 0.001552 -0.000066 4 O -0.000007 0.002655 0.002655 0.000070 -0.000306 -0.000306 5 C 0.000742 -0.026620 0.003712 -0.000021 -0.000066 0.001552 6 O 0.000000 -0.000034 0.000418 0.002778 0.000300 0.000002 7 O 0.000089 0.000418 -0.000034 0.000000 0.000002 0.000300 8 C -0.028368 0.000618 0.000292 -0.038225 0.372197 -0.045388 9 C -0.031222 0.000292 0.000618 0.006671 -0.045388 0.372197 10 C 0.372819 -0.009884 0.000943 0.000227 0.005500 -0.047015 11 C -0.031954 0.000943 -0.009885 0.364727 -0.047015 0.005500 12 C 0.327555 -0.000388 -0.003140 -0.045641 0.005056 -0.000087 13 C 5.061508 -0.003140 -0.000388 0.004711 -0.000087 0.005056 14 H -0.003140 0.527680 -0.002602 -0.000042 0.000007 -0.000073 15 H -0.000388 -0.002602 0.527679 -0.000242 -0.000073 0.000007 16 H 0.004711 -0.000042 -0.000242 0.559471 -0.006575 -0.000121 17 H -0.000087 0.000007 -0.000073 -0.006575 0.557647 -0.006169 18 H 0.005056 -0.000073 0.000007 -0.000121 -0.006169 0.557649 19 H -0.045641 -0.000242 -0.000042 -0.000004 -0.000121 -0.006575 20 H 0.364448 0.004557 -0.000242 -0.000143 0.000012 -0.000151 21 H 0.375138 0.000061 0.000014 -0.000094 -0.000002 -0.000088 22 H -0.029468 -0.000242 0.004557 -0.001301 -0.000151 0.000012 23 H -0.032128 0.000014 0.000061 -0.000718 -0.000088 -0.000002 19 20 21 22 23 1 C -0.013642 -0.005207 0.002101 0.001199 0.000187 2 C 0.001416 0.001199 0.000187 -0.005207 0.002101 3 C -0.000021 -0.000019 0.000002 0.000255 -0.000028 4 O 0.000070 0.000000 0.000000 0.000000 0.000000 5 C -0.000207 0.000255 -0.000028 -0.000019 0.000002 6 O 0.000000 0.000000 0.000000 0.000004 -0.000001 7 O 0.002777 0.000004 -0.000001 0.000000 0.000000 8 C 0.006671 0.000743 0.001668 0.003594 -0.005806 9 C -0.038225 0.003594 -0.005806 0.000743 0.001668 10 C 0.364728 -0.033835 -0.035599 0.001401 0.001682 11 C 0.000227 0.001400 0.001682 -0.033834 -0.035599 12 C 0.004711 -0.029468 -0.032128 0.364448 0.375139 13 C -0.045641 0.364448 0.375138 -0.029468 -0.032128 14 H -0.000242 0.004557 0.000061 -0.000242 0.000014 15 H -0.000042 -0.000242 0.000014 0.004557 0.000061 16 H -0.000004 -0.000143 -0.000094 -0.001301 -0.000718 17 H -0.000121 0.000012 -0.000002 -0.000151 -0.000088 18 H -0.006575 -0.000151 -0.000088 0.000012 -0.000002 19 H 0.559472 -0.001301 -0.000719 -0.000143 -0.000094 20 H -0.001301 0.587031 -0.037924 -0.009550 0.004233 21 H -0.000719 -0.037924 0.570711 0.004233 -0.011444 22 H -0.000143 -0.009550 0.004233 0.587030 -0.037924 23 H -0.000094 0.004233 -0.011444 -0.037924 0.570711 Mulliken charges: 1 1 C -0.228104 2 C -0.228106 3 C 0.628398 4 O -0.470764 5 C 0.628395 6 O -0.458034 7 O -0.458033 8 C -0.112913 9 C -0.112913 10 C -0.132326 11 C -0.132329 12 C -0.286685 13 C -0.286686 14 H 0.176566 15 H 0.176567 16 H 0.166905 17 H 0.163181 18 H 0.163180 19 H 0.166904 20 H 0.150363 21 H 0.168036 22 H 0.150363 23 H 0.168037 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.051538 2 C -0.051539 3 C 0.628398 4 O -0.470764 5 C 0.628395 6 O -0.458034 7 O -0.458033 8 C 0.050268 9 C 0.050267 10 C 0.034578 11 C 0.034576 12 C 0.031714 13 C 0.031714 APT charges: 1 1 C -0.567934 2 C -0.567933 3 C -0.389540 4 O -0.173399 5 C -0.389546 6 O 0.420359 7 O 0.420366 8 C -0.451711 9 C -0.451711 10 C -0.520976 11 C -0.520979 12 C -0.989655 13 C -0.989648 14 H 0.522780 15 H 0.522780 16 H 0.504795 17 H 0.499576 18 H 0.499578 19 H 0.504797 20 H 0.428180 21 H 0.630816 22 H 0.428193 23 H 0.630809 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.045154 2 C -0.045153 3 C -0.389540 4 O -0.173399 5 C -0.389546 6 O 0.420359 7 O 0.420366 8 C 0.047866 9 C 0.047867 10 C -0.016179 11 C -0.016184 12 C 0.069347 13 C 0.069349 Electronic spatial extent (au): = 1919.9137 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.9142 Y= 0.0000 Z= -1.5516 Tot= 6.1143 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1741 YY= -82.0841 ZZ= -69.1610 XY= -0.0001 XZ= 0.6970 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7010 YY= -4.6111 ZZ= 8.3121 XY= -0.0001 XZ= 0.6970 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.7880 YYY= -0.0001 ZZZ= 1.7515 XYY= 27.6194 XXY= 0.0000 XXZ= -9.5772 XZZ= -7.9237 YZZ= 0.0000 YYZ= -1.0036 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.7359 YYYY= -846.9417 ZZZZ= -371.7369 XXXY= -0.0005 XXXZ= 3.5580 YYYX= -0.0004 YYYZ= -0.0002 ZZZX= -14.3656 ZZZY= -0.0001 XXYY= -393.4703 XXZZ= -282.7924 YYZZ= -183.2089 XXYZ= 0.0000 YYXZ= -1.2254 ZZXY= 0.0000 N-N= 8.133688947989D+02 E-N=-3.054108853121D+03 KE= 6.071004870124D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 182.088 0.000 232.691 16.761 0.001 170.736 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 -0.000003844 -0.000000709 0.000003859 2 6 -0.000002844 0.000000622 0.000003000 3 6 -0.000000691 0.000000447 0.000007975 4 8 0.000001621 -0.000000172 0.000010466 5 6 -0.000000463 0.000000532 0.000007920 6 8 0.000000441 -0.000000173 0.000009651 7 8 0.000000350 -0.000000622 0.000009785 8 6 0.000006259 -0.000001053 -0.000001406 9 6 0.000005289 -0.000000155 -0.000000730 10 6 0.000001036 -0.000000714 -0.000002739 11 6 0.000001790 0.000000662 -0.000002479 12 6 -0.000002192 -0.000000253 -0.000007691 13 6 -0.000001454 0.000000458 -0.000006631 14 1 -0.000006640 0.000000182 0.000002527 15 1 -0.000006888 -0.000000197 0.000002592 16 1 0.000001183 -0.000000143 -0.000002158 17 1 0.000008679 0.000000363 0.000001071 18 1 0.000009151 0.000000332 0.000000340 19 1 0.000001309 0.000000522 -0.000002017 20 1 -0.000005549 -0.000000040 -0.000006642 21 1 -0.000000626 0.000000041 -0.000010398 22 1 -0.000005953 -0.000000131 -0.000006085 23 1 0.000000037 0.000000201 -0.000010209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010466 RMS 0.000004365 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 -0.286683 -0.701419 -1.055318 2 6 0 -0.286679 0.701412 -1.055316 3 6 0 -1.425690 1.142503 -0.218464 4 8 0 -1.988457 0.000001 0.363282 5 6 0 -1.425693 -1.142505 -0.218465 6 8 0 -1.856666 2.242257 0.002624 7 8 0 -1.856676 -2.242256 0.002623 8 6 0 1.014423 0.698409 1.449443 9 6 0 1.014437 -0.698401 1.449451 10 6 0 1.376789 -1.360572 0.272440 11 6 0 1.376767 1.360570 0.272423 12 6 0 2.477566 0.778967 -0.593194 13 6 0 2.477562 -0.778966 -0.593205 14 1 0 0.068321 -1.339085 -1.854841 15 1 0 0.068323 1.339074 -1.854844 16 1 0 1.230087 2.436532 0.211969 17 1 0 0.520687 1.241753 2.250727 18 1 0 0.520711 -1.241747 2.250743 19 1 0 1.230115 -2.436536 0.211995 20 1 0 2.411372 -1.174766 -1.612121 21 1 0 3.432621 -1.143354 -0.192492 22 1 0 2.411416 1.174780 -1.612109 23 1 0 3.432610 1.143344 -0.192440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402831 0.000000 3 C 2.323297 1.480618 0.000000 4 O 2.323887 2.323886 1.400159 0.000000 5 C 1.480616 2.323296 2.285008 1.400162 0.000000 6 O 3.499902 2.440962 1.201698 2.274897 3.419245 7 O 2.440963 3.499901 3.419242 2.274897 1.201698 8 C 3.150591 2.822533 2.988860 3.268762 3.482104 9 C 2.822551 3.150593 3.482110 3.268776 2.988881 10 C 2.228131 2.963417 3.789494 3.631018 2.853498 11 C 2.963403 2.228100 2.853470 3.630996 3.789477 12 C 3.169570 2.803680 3.938019 4.633249 4.366682 13 C 2.803679 3.169557 4.366675 4.633247 3.938019 14 H 1.082535 2.220111 3.326871 3.308104 2.224510 15 H 2.220108 1.082535 2.224512 3.308102 3.326869 16 H 3.708550 2.630063 2.985454 4.039629 4.477494 17 H 3.918890 3.445828 3.145654 3.376418 3.945883 18 H 3.445850 3.918899 3.945898 3.376443 3.145684 19 H 2.630093 3.708565 4.477512 4.039653 2.985486 20 H 2.795279 3.333100 4.694152 4.963949 4.082448 21 H 3.843566 4.240379 5.369265 5.568144 4.858384 22 H 3.333149 2.795320 4.082484 4.963986 4.694195 23 H 4.240383 3.843562 4.858370 5.568126 5.369255 6 7 8 9 10 6 O 0.000000 7 O 4.484513 0.000000 8 C 3.566497 4.357064 0.000000 9 C 4.357064 3.566524 1.396809 0.000000 10 C 4.848547 3.362360 2.399177 1.398258 0.000000 11 C 3.362328 4.848536 1.398259 2.399175 2.721142 12 C 4.613218 5.316808 2.513890 2.914749 2.557080 13 C 5.316797 4.613226 2.914760 2.513896 1.516347 14 H 4.470096 2.823386 3.995595 3.496278 2.497574 15 H 2.823385 4.470093 3.496265 3.995598 3.677705 16 H 3.099937 5.609188 2.144511 3.377228 3.800418 17 H 3.421518 4.779555 1.086763 2.156392 3.379146 18 H 4.779565 3.421554 2.156394 1.086765 2.158859 19 H 5.609202 3.099977 3.377230 2.144512 1.087596 20 H 5.700841 4.686488 3.851419 3.398761 2.157882 21 H 6.283071 5.405768 3.454811 2.956615 2.118912 22 H 4.686511 5.700887 3.398768 3.851430 3.324153 23 H 5.405747 6.283064 2.956582 3.454764 3.272936 11 12 13 14 15 11 C 0.000000 12 C 1.516348 0.000000 13 C 2.557083 1.557932 0.000000 14 H 3.677692 3.447080 2.776671 0.000000 15 H 2.497549 2.776677 3.447066 2.678159 0.000000 16 H 1.087595 2.225312 3.541740 4.458327 2.612628 17 H 2.158861 3.483021 4.000077 4.870426 4.131564 18 H 3.379147 4.000067 3.483026 4.131579 4.870435 19 H 3.800417 3.541740 2.225311 2.612656 4.458342 20 H 3.324130 2.204465 1.095094 2.361313 3.445024 21 H 3.272967 2.183577 1.097946 3.757689 4.499374 22 H 2.157887 1.095095 2.204465 3.445074 2.361356 23 H 2.118909 1.097945 2.183576 4.499386 3.757703 16 17 18 19 20 16 H 0.000000 17 H 2.467241 0.000000 18 H 4.264920 2.483500 0.000000 19 H 4.873067 4.264918 2.467239 0.000000 20 H 4.214761 4.933138 4.301256 2.512932 0.000000 21 H 4.222597 4.487473 3.802406 2.585916 1.749081 22 H 2.512929 4.301261 4.933152 4.214787 2.349547 23 H 2.585921 3.802374 4.487422 4.222570 2.903801 21 22 23 21 H 0.000000 22 H 2.903777 0.000000 23 H 2.286698 1.749081 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): 1.2270250 0.8507443 0.6481573 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 814.1927189483 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= 0.152559 0.000000 -0.023851 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) = -612.683702870 A.U. after 13 cycles NFock= 13 Conv=0.53D-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= 2.13D-01 1.03D-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= 1.02D-01 9.41D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.11D-03 4.70D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.79D-06 4.90D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.36D-08 1.91D-05. 55 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.59D-11 4.85D-07. 11 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.66D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-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 0.002772521 -0.001338413 0.002281348 2 6 0.002773584 0.001338376 0.002280528 3 6 0.000286395 0.000134528 0.000190222 4 8 0.000087516 -0.000000166 -0.000449695 5 6 0.000286635 -0.000133547 0.000190150 6 8 -0.000107294 -0.000073236 -0.000141147 7 8 -0.000107375 0.000072452 -0.000141025 8 6 -0.000138036 -0.000613951 0.000333467 9 6 -0.000139015 0.000612753 0.000334142 10 6 -0.002731152 0.000873268 -0.002556717 11 6 -0.002730457 -0.000873391 -0.002556530 12 6 -0.000049629 0.000005387 -0.000040603 13 6 -0.000048842 -0.000005182 -0.000039541 14 1 -0.000218356 0.000232664 0.000097674 15 1 -0.000218615 -0.000232684 0.000097750 16 1 -0.000091114 -0.000058691 -0.000089242 17 1 0.000247120 -0.000009151 0.000062985 18 1 0.000247583 0.000009850 0.000062256 19 1 -0.000090999 0.000059064 -0.000089107 20 1 0.000082966 0.000005207 -0.000005541 21 1 -0.000098323 -0.000007256 0.000091711 22 1 0.000082558 -0.000005379 -0.000004979 23 1 -0.000097671 0.000007502 0.000091896 ------------------------------------------------------------------- Cartesian Forces: Max 0.002773584 RMS 0.000939476 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 = 0.000002726 at pt 42 Maximum DWI gradient std dev = 0.049744864 at pt 39 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27517 NET REACTION COORDINATE UP TO THIS POINT = 0.27517 # 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 -0.272393 -0.706492 -1.042118 2 6 0 -0.272388 0.706485 -1.042117 3 6 0 -1.423930 1.143172 -0.217629 4 8 0 -1.988171 0.000001 0.361487 5 6 0 -1.423934 -1.143174 -0.217630 6 8 0 -1.857251 2.242131 0.002196 7 8 0 -1.857262 -2.242130 0.002197 8 6 0 1.014007 0.695165 1.450691 9 6 0 1.014019 -0.695158 1.450699 10 6 0 1.362157 -1.355666 0.259242 11 6 0 1.362138 1.355664 0.259226 12 6 0 2.477191 0.778826 -0.593706 13 6 0 2.477189 -0.778824 -0.593715 14 1 0 0.059778 -1.334430 -1.859785 15 1 0 0.059778 1.334419 -1.859790 16 1 0 1.223444 2.433218 0.205627 17 1 0 0.534103 1.242633 2.257573 18 1 0 0.534125 -1.242625 2.257587 19 1 0 1.223469 -2.433221 0.205650 20 1 0 2.417369 -1.174199 -1.613175 21 1 0 3.427945 -1.144785 -0.184701 22 1 0 2.417401 1.174212 -1.613165 23 1 0 3.427936 1.144780 -0.184660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412977 0.000000 3 C 2.329608 1.482068 0.000000 4 O 2.326613 2.326614 1.400208 0.000000 5 C 1.482065 2.329608 2.286346 1.400210 0.000000 6 O 3.506671 2.441432 1.201583 2.274505 3.419996 7 O 2.441431 3.506672 3.419995 2.274506 1.201583 8 C 3.135852 2.805180 2.987900 3.268439 3.479417 9 C 2.805195 3.135853 3.479421 3.268451 2.987918 10 C 2.187857 2.935599 3.772781 3.615658 2.834583 11 C 2.935588 2.187830 2.834558 3.615639 3.772768 12 C 3.157128 2.786843 3.936106 4.632323 4.365123 13 C 2.786844 3.157116 4.365116 4.632323 3.936108 14 H 1.083155 2.223567 3.322134 3.302855 2.221408 15 H 2.223565 1.083155 2.221409 3.302853 3.322132 16 H 3.694884 2.603072 2.975223 4.032282 4.469713 17 H 3.916310 3.438872 3.157597 3.391334 3.956338 18 H 3.438890 3.916317 3.956350 3.391356 3.157623 19 H 2.603099 3.694897 4.469729 4.032305 2.975253 20 H 2.789207 3.331347 4.698227 4.968583 4.087067 21 H 3.823581 4.225498 5.364376 5.562659 4.851991 22 H 3.331386 2.789234 4.087091 4.968609 4.698260 23 H 4.225504 3.823576 4.851979 5.562644 5.364370 6 7 8 9 10 6 O 0.000000 7 O 4.484261 0.000000 8 C 3.568665 4.355459 0.000000 9 C 4.355458 3.568688 1.390322 0.000000 10 C 4.834750 3.349112 2.397220 1.406073 0.000000 11 C 3.349083 4.834741 1.406074 2.397220 2.711330 12 C 4.613431 5.316837 2.515446 2.914291 2.554775 13 C 5.316827 4.613441 2.914299 2.515450 1.517754 14 H 4.464724 2.822399 3.998632 3.504076 2.487351 15 H 2.822399 4.464721 3.504067 3.998636 3.663747 16 H 3.093312 5.602768 2.148227 3.373543 3.791801 17 H 3.435738 4.790504 1.086779 2.153230 3.380852 18 H 4.790511 3.435772 2.153230 1.086779 2.166057 19 H 5.602780 3.093350 3.373544 2.148227 1.087764 20 H 5.705533 4.692800 3.853728 3.403850 2.156930 21 H 6.280082 5.401158 3.447756 2.950210 2.123449 22 H 4.692813 5.705569 3.403853 3.853736 3.319597 23 H 5.401139 6.280079 2.950183 3.447719 3.273641 11 12 13 14 15 11 C 0.000000 12 C 1.517754 0.000000 13 C 2.554777 1.557650 0.000000 14 H 3.663735 3.451477 2.784871 0.000000 15 H 2.487332 2.784876 3.451466 2.668849 0.000000 16 H 1.087764 2.224371 3.539497 4.451428 2.612934 17 H 2.166059 3.481451 3.998964 4.880459 4.145611 18 H 3.380852 3.998956 3.481456 4.145623 4.880467 19 H 3.791800 3.539497 2.224371 2.612957 4.451441 20 H 3.319579 2.203907 1.095080 2.375862 3.451408 21 H 3.273664 2.184377 1.097797 3.766487 4.505211 22 H 2.156931 1.095080 2.203906 3.451447 2.375895 23 H 2.123448 1.097797 2.184376 4.505221 3.766499 16 17 18 19 20 16 H 0.000000 17 H 2.470459 0.000000 18 H 4.265856 2.485258 0.000000 19 H 4.866439 4.265855 2.470457 0.000000 20 H 4.212714 4.936645 4.305124 2.513694 0.000000 21 H 4.220698 4.476471 3.787947 2.583052 1.750049 22 H 2.513689 4.305126 4.936654 4.212734 2.348411 23 H 2.583057 3.787922 4.476430 4.220677 2.905094 21 22 23 21 H 0.000000 22 H 2.905074 0.000000 23 H 2.289566 1.750050 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): 1.2298207 0.8535697 0.6495032 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 814.9543301580 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= -0.000007 0.000000 0.000060 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) = -612.684696116 A.U. after 13 cycles NFock= 13 Conv=0.61D-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= 2.12D-01 1.04D-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= 9.79D-02 8.77D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.10D-03 4.78D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.97D-06 5.48D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.43D-08 1.83D-05. 56 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.68D-11 4.60D-07. 11 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.67D-14 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 397 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 0.005949305 -0.002477865 0.005152264 2 6 0.005949350 0.002477929 0.005152194 3 6 0.000655203 0.000277099 0.000374804 4 8 0.000128727 -0.000000004 -0.001022174 5 6 0.000655193 -0.000277087 0.000374856 6 8 -0.000279797 -0.000111950 -0.000265020 7 8 -0.000279728 0.000111922 -0.000264954 8 6 -0.000267580 -0.001256727 0.000598798 9 6 -0.000267862 0.001256623 0.000598666 10 6 -0.005953314 0.001946226 -0.005461962 11 6 -0.005953051 -0.001946266 -0.005461789 12 6 -0.000111344 -0.000032415 -0.000127155 13 6 -0.000111066 0.000032500 -0.000126817 14 1 -0.000373823 0.000338747 0.000032671 15 1 -0.000373846 -0.000338777 0.000032706 16 1 -0.000208297 -0.000130963 -0.000202062 17 1 0.000501096 0.000003245 0.000177139 18 1 0.000501048 -0.000003252 0.000177128 19 1 -0.000208340 0.000130969 -0.000202104 20 1 0.000204148 0.000015913 -0.000020166 21 1 -0.000180047 -0.000038046 0.000251657 22 1 0.000204042 -0.000015930 -0.000020232 23 1 -0.000180015 0.000038108 0.000251554 ------------------------------------------------------------------- Cartesian Forces: Max 0.005953314 RMS 0.002023746 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 = 0.000002383 at pt 46 Maximum DWI gradient std dev = 0.024101496 at pt 11 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27509 NET REACTION COORDINATE UP TO THIS POINT = 0.55027 # 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 -0.258055 -0.711854 -1.029036 2 6 0 -0.258049 0.711848 -1.029035 3 6 0 -1.422286 1.143814 -0.216800 4 8 0 -1.987987 0.000001 0.359599 5 6 0 -1.422289 -1.143816 -0.216800 6 8 0 -1.857802 2.241980 0.001766 7 8 0 -1.857812 -2.241980 0.001766 8 6 0 1.013407 0.691977 1.451964 9 6 0 1.013418 -0.691970 1.451971 10 6 0 1.347601 -1.350838 0.245970 11 6 0 1.347582 1.350836 0.245955 12 6 0 2.476932 0.778696 -0.594042 13 6 0 2.476930 -0.778694 -0.594050 14 1 0 0.051021 -1.329249 -1.864465 15 1 0 0.051021 1.329238 -1.864470 16 1 0 1.217490 2.430014 0.199666 17 1 0 0.547873 1.243700 2.264346 18 1 0 0.547894 -1.243693 2.264360 19 1 0 1.217515 -2.430017 0.199689 20 1 0 2.423399 -1.173638 -1.614028 21 1 0 3.423381 -1.146231 -0.176943 22 1 0 2.423428 1.173649 -1.614019 23 1 0 3.423372 1.146228 -0.176905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423702 0.000000 3 C 2.336379 1.483835 0.000000 4 O 2.329745 2.329745 1.400201 0.000000 5 C 1.483833 2.336379 2.287630 1.400203 0.000000 6 O 3.513813 2.441939 1.201422 2.274085 3.420681 7 O 2.441938 3.513814 3.420680 2.274086 1.201422 8 C 3.121333 2.787894 2.986893 3.268097 3.476712 9 C 2.787909 3.121334 3.476716 3.268108 2.986910 10 C 2.147573 2.908337 3.756290 3.600531 2.815902 11 C 2.908326 2.147547 2.815878 3.600512 3.756277 12 C 3.145014 2.770164 3.934402 4.631555 4.363747 13 C 2.770167 3.145002 4.363741 4.631554 3.934405 14 H 1.083811 2.227004 3.316847 3.297108 2.218069 15 H 2.227002 1.083811 2.218069 3.297106 3.316844 16 H 3.682157 2.576629 2.965834 4.025621 4.462527 17 H 3.914088 3.432017 3.169794 3.406675 3.967098 18 H 3.432035 3.914094 3.967109 3.406696 3.169819 19 H 2.576655 3.682169 4.462542 4.025643 2.965863 20 H 2.783101 3.329780 4.702352 4.973223 4.091754 21 H 3.803645 4.210873 5.359700 5.557394 4.845835 22 H 3.329817 2.783126 4.091776 4.973248 4.702383 23 H 4.210878 3.803639 4.845822 5.557380 5.359694 6 7 8 9 10 6 O 0.000000 7 O 4.483960 0.000000 8 C 3.570634 4.353743 0.000000 9 C 4.353742 3.570656 1.383947 0.000000 10 C 4.821057 3.335932 2.395663 1.414293 0.000000 11 C 3.335904 4.821048 1.414294 2.395663 2.701674 12 C 4.613687 5.316905 2.517055 2.913916 2.552631 13 C 5.316895 4.613697 2.913923 2.517060 1.519331 14 H 4.458711 2.821266 4.001280 3.511564 2.476998 15 H 2.821266 4.458708 3.511556 4.001284 3.649368 16 H 3.087385 5.596800 2.151900 3.369970 3.783374 17 H 3.450088 4.801724 1.086778 2.150234 3.383052 18 H 4.801731 3.450120 2.150234 1.086778 2.173686 19 H 5.596812 3.087421 3.369970 2.151900 1.087976 20 H 5.710159 4.699033 3.856022 3.408871 2.156000 21 H 6.277166 5.396629 3.440977 2.944085 2.128282 22 H 4.699045 5.710193 3.408873 3.856029 3.315117 23 H 5.396609 6.277163 2.944060 3.440943 3.274597 11 12 13 14 15 11 C 0.000000 12 C 1.519332 0.000000 13 C 2.552632 1.557390 0.000000 14 H 3.649356 3.455785 2.793224 0.000000 15 H 2.476980 2.793229 3.455775 2.658487 0.000000 16 H 1.087976 2.223290 3.537228 4.444474 2.614004 17 H 2.173688 3.479638 3.997720 4.890196 4.159484 18 H 3.383052 3.997713 3.479643 4.159495 4.890204 19 H 3.783373 3.537228 2.223290 2.614025 4.444486 20 H 3.315100 2.203371 1.095081 2.390629 3.457641 21 H 3.274619 2.185196 1.097648 3.775452 4.510932 22 H 2.156001 1.095081 2.203370 3.457679 2.390659 23 H 2.128280 1.097648 2.185196 4.510942 3.775463 16 17 18 19 20 16 H 0.000000 17 H 2.473587 0.000000 18 H 4.267018 2.487393 0.000000 19 H 4.860031 4.267017 2.473586 0.000000 20 H 4.210702 4.939930 4.308633 2.514401 0.000000 21 H 4.218687 4.465447 3.773312 2.579884 1.750980 22 H 2.514397 4.308634 4.939938 4.210721 2.347287 23 H 2.579889 3.773288 4.465408 4.218667 2.906380 21 22 23 21 H 0.000000 22 H 2.906362 0.000000 23 H 2.292459 1.750981 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): 1.2325537 0.8563245 0.6507996 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 815.6963593531 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= 8.45D-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= 0.000012 0.000000 0.000071 Rot= 1.000000 0.000000 -0.000034 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) = -612.686463951 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0094 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= 2.11D-01 1.07D-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= 9.47D-02 8.20D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.10D-03 4.88D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 7.29D-06 5.85D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.53D-08 1.72D-05. 55 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.78D-11 4.56D-07. 11 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.73D-14 1.55D-08. 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 0.009433069 -0.003806537 0.008287448 2 6 0.009433112 0.003806626 0.008287451 3 6 0.001012720 0.000417021 0.000591399 4 8 0.000110711 -0.000000003 -0.001682183 5 6 0.001012738 -0.000417018 0.000591429 6 8 -0.000444395 -0.000169367 -0.000382439 7 8 -0.000444319 0.000169360 -0.000382382 8 6 -0.000474293 -0.001935622 0.000869933 9 6 -0.000474555 0.001935541 0.000869819 10 6 -0.009452634 0.003100620 -0.008679204 11 6 -0.009452408 -0.003100730 -0.008679102 12 6 -0.000137792 -0.000067203 -0.000171241 13 6 -0.000137509 0.000067285 -0.000170920 14 1 -0.000548610 0.000451354 -0.000045346 15 1 -0.000548625 -0.000451357 -0.000045337 16 1 -0.000303958 -0.000196993 -0.000312215 17 1 0.000804683 0.000031682 0.000313214 18 1 0.000804632 -0.000031675 0.000313193 19 1 -0.000304013 0.000196990 -0.000312264 20 1 0.000326598 0.000030795 -0.000035294 21 1 -0.000270819 -0.000073331 0.000404737 22 1 0.000326499 -0.000030818 -0.000035325 23 1 -0.000270829 0.000073380 0.000404630 ------------------------------------------------------------------- Cartesian Forces: Max 0.009452634 RMS 0.003214118 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 = 0.000001487 at pt 46 Maximum DWI gradient std dev = 0.012411937 at pt 15 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27512 NET REACTION COORDINATE UP TO THIS POINT = 0.82538 # 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 -0.243676 -0.717404 -1.016018 2 6 0 -0.243671 0.717398 -1.016017 3 6 0 -1.420723 1.144422 -0.215914 4 8 0 -1.987915 0.000001 0.357639 5 6 0 -1.420727 -1.144424 -0.215914 6 8 0 -1.858320 2.241801 0.001352 7 8 0 -1.858330 -2.241800 0.001353 8 6 0 1.012681 0.688910 1.453192 9 6 0 1.012692 -0.688903 1.453199 10 6 0 1.333107 -1.346066 0.232645 11 6 0 1.333089 1.346064 0.232630 12 6 0 2.476721 0.778568 -0.594298 13 6 0 2.476720 -0.778565 -0.594306 14 1 0 0.042219 -1.323627 -1.868647 15 1 0 0.042218 1.323615 -1.868652 16 1 0 1.212118 2.426869 0.193976 17 1 0 0.562203 1.244988 2.271069 18 1 0 0.562223 -1.244980 2.271083 19 1 0 1.212141 -2.426872 0.193998 20 1 0 2.429349 -1.173036 -1.614793 21 1 0 3.418845 -1.147756 -0.169369 22 1 0 2.429377 1.173048 -1.614783 23 1 0 3.418835 1.147753 -0.169332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434802 0.000000 3 C 2.343502 1.485923 0.000000 4 O 2.333232 2.333233 1.400132 0.000000 5 C 1.485920 2.343503 2.288846 1.400134 0.000000 6 O 3.521223 2.442527 1.201223 2.273632 3.421288 7 O 2.442526 3.521224 3.421287 2.273633 1.201223 8 C 3.106952 2.770600 2.985777 3.267783 3.473975 9 C 2.770615 3.106953 3.473979 3.267794 2.985794 10 C 2.107279 2.881540 3.739963 3.585625 2.797404 11 C 2.881529 2.107252 2.797379 3.585607 3.739950 12 C 3.133104 2.753566 3.932823 4.630910 4.362473 13 C 2.753568 3.133093 4.362468 4.630910 3.932826 14 H 1.084536 2.230357 3.311041 3.290864 2.214464 15 H 2.230354 1.084536 2.214464 3.290861 3.311037 16 H 3.670133 2.550627 2.957116 4.019538 4.455785 17 H 3.912208 3.425306 3.182326 3.422618 3.978240 18 H 3.425324 3.912214 3.978250 3.422638 3.182351 19 H 2.550652 3.670144 4.455799 4.019559 2.957143 20 H 2.776904 3.328259 4.706435 4.977822 4.096432 21 H 3.783660 4.196383 5.355153 5.552309 4.839797 22 H 3.328294 2.776927 4.096453 4.977846 4.706464 23 H 4.196389 3.783653 4.839784 5.552295 5.355147 6 7 8 9 10 6 O 0.000000 7 O 4.483601 0.000000 8 C 3.572388 4.351966 0.000000 9 C 4.351964 3.572410 1.377813 0.000000 10 C 4.807442 3.322816 2.394480 1.422772 0.000000 11 C 3.322788 4.807433 1.422773 2.394480 2.692131 12 C 4.613939 5.316963 2.518664 2.913606 2.550639 13 C 5.316953 4.613949 2.913613 2.518669 1.521103 14 H 4.452103 2.819935 4.003338 3.518430 2.466237 15 H 2.819934 4.452100 3.518423 4.003342 3.634425 16 H 3.082035 5.591175 2.155435 3.366519 3.775073 17 H 3.464706 4.813345 1.086774 2.147508 3.385710 18 H 4.813351 3.464737 2.147507 1.086774 2.181675 19 H 5.591186 3.082071 3.366519 2.155436 1.088241 20 H 5.714643 4.705143 3.858279 3.413777 2.155159 21 H 6.274289 5.392092 3.434482 2.938170 2.133364 22 H 4.705154 5.714675 3.413779 3.858286 3.310700 23 H 5.392072 6.274287 2.938145 3.434449 3.275818 11 12 13 14 15 11 C 0.000000 12 C 1.521104 0.000000 13 C 2.550640 1.557133 0.000000 14 H 3.634413 3.459767 2.801399 0.000000 15 H 2.466219 2.801403 3.459757 2.647242 0.000000 16 H 1.088241 2.222048 3.534886 4.437263 2.615391 17 H 2.181677 3.477536 3.996313 4.899533 4.172992 18 H 3.385710 3.996305 3.477541 4.173003 4.899540 19 H 3.775072 3.534886 2.222048 2.615411 4.437274 20 H 3.310683 2.202819 1.095100 2.405308 3.463539 21 H 3.275839 2.186066 1.097485 3.784188 4.516287 22 H 2.155161 1.095101 2.202818 3.463575 2.405337 23 H 2.133363 1.097484 2.186066 4.516295 3.784199 16 17 18 19 20 16 H 0.000000 17 H 2.476600 0.000000 18 H 4.268397 2.489968 0.000000 19 H 4.853742 4.268396 2.476599 0.000000 20 H 4.208636 4.942974 4.311770 2.515039 0.000000 21 H 4.216587 4.454364 3.758396 2.576376 1.751854 22 H 2.515035 4.311770 4.942982 4.208655 2.346084 23 H 2.576380 3.758372 4.454327 4.216569 2.907662 21 22 23 21 H 0.000000 22 H 2.907645 0.000000 23 H 2.295508 1.751855 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): 1.2352509 0.8590298 0.6520576 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 816.4302058503 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= 8.54D-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= 0.000033 0.000000 0.000083 Rot= 1.000000 0.000000 -0.000034 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) = -612.689054877 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0094 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=274641676. 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= 2.10D-01 1.08D-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= 9.17D-02 7.61D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.11D-03 4.96D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 7.54D-06 5.69D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.62D-08 1.83D-05. 56 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.85D-11 4.98D-07. 12 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.75D-14 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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. 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 0.013047878 -0.005235836 0.011514812 2 6 0.013047926 0.005235965 0.011514827 3 6 0.001366459 0.000538745 0.000868044 4 8 0.000015329 -0.000000006 -0.002415558 5 6 0.001366488 -0.000538739 0.000868058 6 8 -0.000591478 -0.000253615 -0.000502712 7 8 -0.000591390 0.000253620 -0.000502667 8 6 -0.000739831 -0.002555746 0.001101041 9 6 -0.000740084 0.002555677 0.001100942 10 6 -0.013039681 0.004261755 -0.012013877 11 6 -0.013039459 -0.004261925 -0.012013814 12 6 -0.000172001 -0.000101230 -0.000193668 13 6 -0.000171696 0.000101301 -0.000193365 14 1 -0.000717116 0.000580423 -0.000100536 15 1 -0.000717136 -0.000580424 -0.000100520 16 1 -0.000386848 -0.000263816 -0.000420209 17 1 0.001141724 0.000070975 0.000447347 18 1 0.001141672 -0.000070960 0.000447328 19 1 -0.000386911 0.000263811 -0.000420261 20 1 0.000449812 0.000046728 -0.000048896 21 1 -0.000366675 -0.000112714 0.000556355 22 1 0.000449714 -0.000046750 -0.000048921 23 1 -0.000366697 0.000112761 0.000556251 ------------------------------------------------------------------- Cartesian Forces: Max 0.013047926 RMS 0.004443112 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 = 0.000000435 at pt 48 Maximum DWI gradient std dev = 0.008162836 at pt 12 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27513 NET REACTION COORDINATE UP TO THIS POINT = 1.10051 # 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 -0.229251 -0.723052 -1.003031 2 6 0 -0.229245 0.723046 -1.003029 3 6 0 -1.419199 1.144990 -0.214934 4 8 0 -1.987960 0.000001 0.355594 5 6 0 -1.419202 -1.144992 -0.214934 6 8 0 -1.858807 2.241588 0.000945 7 8 0 -1.858817 -2.241587 0.000946 8 6 0 1.011848 0.686020 1.454314 9 6 0 1.011858 -0.686014 1.454321 10 6 0 1.318654 -1.341340 0.219300 11 6 0 1.318636 1.341337 0.219285 12 6 0 2.476515 0.778440 -0.594502 13 6 0 2.476513 -0.778437 -0.594509 14 1 0 0.033624 -1.317616 -1.872126 15 1 0 0.033623 1.317605 -1.872131 16 1 0 1.207140 2.423729 0.188437 17 1 0 0.577102 1.246503 2.277672 18 1 0 0.577121 -1.246495 2.277684 19 1 0 1.207163 -2.423732 0.188458 20 1 0 2.435262 -1.172405 -1.615499 21 1 0 3.414249 -1.149370 -0.161913 22 1 0 2.435289 1.172416 -1.615490 23 1 0 3.414239 1.149368 -0.161878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446098 0.000000 3 C 2.350883 1.488328 0.000000 4 O 2.337033 2.337034 1.399997 0.000000 5 C 1.488326 2.350884 2.289982 1.399999 0.000000 6 O 3.528812 2.443237 1.200994 2.273140 3.421809 7 O 2.443237 3.528813 3.421808 2.273141 1.200994 8 C 3.092629 2.753220 2.984465 3.267515 3.471167 9 C 2.753235 3.092630 3.471171 3.267526 2.984482 10 C 2.066974 2.855130 3.723739 3.570920 2.779023 11 C 2.855120 2.066948 2.778999 3.570902 3.723726 12 C 3.121304 2.736987 3.931286 4.630354 4.361224 13 C 2.736990 3.121293 4.361218 4.630355 3.931290 14 H 1.085328 2.233547 3.304756 3.284152 2.210608 15 H 2.233544 1.085328 2.210608 3.284149 3.304752 16 H 3.658558 2.524900 2.948820 4.013859 4.449287 17 H 3.910545 3.418655 3.195091 3.439141 3.989682 18 H 3.418672 3.910550 3.989692 3.439161 3.195115 19 H 2.524924 3.658568 4.449301 4.013880 2.948847 20 H 2.770679 3.326778 4.710496 4.982433 4.101125 21 H 3.763551 4.181922 5.350618 5.547317 4.833744 22 H 3.326812 2.770701 4.101145 4.982455 4.710524 23 H 4.181927 3.763544 4.833731 5.547303 5.350613 6 7 8 9 10 6 O 0.000000 7 O 4.483175 0.000000 8 C 3.573896 4.350159 0.000000 9 C 4.350158 3.573918 1.372034 0.000000 10 C 4.793883 3.309751 2.393654 1.431381 0.000000 11 C 3.309723 4.793874 1.431383 2.393654 2.682677 12 C 4.614149 5.316975 2.520206 2.913335 2.548800 13 C 5.316966 4.614160 2.913341 2.520211 1.523084 14 H 4.444955 2.818414 4.004583 3.524360 2.454777 15 H 2.818413 4.444952 3.524353 4.004587 3.618753 16 H 3.077070 5.585734 2.158754 3.363198 3.766847 17 H 3.479559 4.825346 1.086767 2.145120 3.388764 18 H 4.825351 3.479590 2.145120 1.086767 2.189934 19 H 5.585745 3.077105 3.363198 2.158754 1.088556 20 H 5.719027 4.711174 3.860519 3.418545 2.154493 21 H 6.271383 5.387457 3.428174 2.932302 2.138620 22 H 4.711184 5.719059 3.418547 3.860526 3.306403 23 H 5.387437 6.271380 2.932277 3.428142 3.277254 11 12 13 14 15 11 C 0.000000 12 C 1.523085 0.000000 13 C 2.548801 1.556877 0.000000 14 H 3.618741 3.463161 2.809044 0.000000 15 H 2.454759 2.809048 3.463152 2.635221 0.000000 16 H 1.088557 2.220649 3.532447 4.429529 2.616599 17 H 2.189936 3.475088 3.994693 4.908248 4.185844 18 H 3.388765 3.994685 3.475092 4.185854 4.908255 19 H 3.766846 3.532448 2.220649 2.616618 4.429540 20 H 3.306386 2.202256 1.095141 2.419671 3.468988 21 H 3.277275 2.186991 1.097305 3.792329 4.521000 22 H 2.154495 1.095141 2.202255 3.469022 2.419699 23 H 2.138619 1.097305 2.186991 4.521008 3.792339 16 17 18 19 20 16 H 0.000000 17 H 2.479458 0.000000 18 H 4.269945 2.492998 0.000000 19 H 4.847462 4.269944 2.479458 0.000000 20 H 4.206501 4.945771 4.314517 2.515613 0.000000 21 H 4.214394 4.443105 3.743042 2.572545 1.752672 22 H 2.515609 4.314517 4.945779 4.206519 2.344820 23 H 2.572548 3.743018 4.443068 4.214376 2.908958 21 22 23 21 H 0.000000 22 H 2.908941 0.000000 23 H 2.298738 1.752674 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): 1.2379428 0.8617098 0.6532878 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 817.1676487249 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= 8.62D-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= 0.000054 0.000000 0.000097 Rot= 1.000000 0.000000 -0.000034 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) = -612.692471127 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0095 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=274641676. 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= 2.09D-01 1.08D-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= 8.89D-02 6.79D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.12D-03 5.01D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 7.63D-06 5.70D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.66D-08 1.88D-05. 54 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.84D-11 5.31D-07. 12 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.74D-14 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 0.016594538 -0.006615475 0.014675150 2 6 0.016594560 0.006615629 0.014675148 3 6 0.001731560 0.000631568 0.001217836 4 8 -0.000162460 -0.000000012 -0.003206401 5 6 0.001731590 -0.000631556 0.001217842 6 8 -0.000714723 -0.000366963 -0.000631904 7 8 -0.000714621 0.000366977 -0.000631873 8 6 -0.001040979 -0.003037044 0.001228259 9 6 -0.001041220 0.003036982 0.001228179 10 6 -0.016529004 0.005373138 -0.015250009 11 6 -0.016528752 -0.005373351 -0.015249951 12 6 -0.000240164 -0.000133625 -0.000205434 13 6 -0.000239837 0.000133687 -0.000205141 14 1 -0.000851910 0.000717499 -0.000114374 15 1 -0.000851931 -0.000717496 -0.000114353 16 1 -0.000464058 -0.000330977 -0.000526967 17 1 0.001493735 0.000120034 0.000567551 18 1 0.001493685 -0.000120011 0.000567533 19 1 -0.000464127 0.000330971 -0.000527022 20 1 0.000571143 0.000062209 -0.000060746 21 1 -0.000469021 -0.000154994 0.000703773 22 1 0.000571046 -0.000062229 -0.000060766 23 1 -0.000469052 0.000155040 0.000703670 ------------------------------------------------------------------- Cartesian Forces: Max 0.016594560 RMS 0.005640565 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 = 0.000001396 at pt 13 Maximum DWI gradient std dev = 0.006036145 at pt 16 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27513 NET REACTION COORDINATE UP TO THIS POINT = 1.37564 # 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 -0.214775 -0.728711 -0.990040 2 6 0 -0.214770 0.728705 -0.990039 3 6 0 -1.417665 1.145514 -0.213826 4 8 0 -1.988126 0.000001 0.353446 5 6 0 -1.417669 -1.145516 -0.213826 6 8 0 -1.859266 2.241335 0.000532 7 8 0 -1.859276 -2.241335 0.000532 8 6 0 1.010923 0.683352 1.455276 9 6 0 1.010933 -0.683346 1.455283 10 6 0 1.304219 -1.336650 0.205968 11 6 0 1.304201 1.336647 0.205953 12 6 0 2.476273 0.778313 -0.594673 13 6 0 2.476272 -0.778310 -0.594680 14 1 0 0.025500 -1.311276 -1.874726 15 1 0 0.025498 1.311264 -1.874731 16 1 0 1.202375 2.420549 0.182937 17 1 0 0.592567 1.248247 2.284081 18 1 0 0.592585 -1.248239 2.284094 19 1 0 1.202397 -2.420552 0.182958 20 1 0 2.441190 -1.171756 -1.616168 21 1 0 3.409507 -1.151083 -0.154497 22 1 0 2.441217 1.171767 -1.616159 23 1 0 3.409497 1.151081 -0.154463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457416 0.000000 3 C 2.358426 1.491038 0.000000 4 O 2.341101 2.341102 1.399794 0.000000 5 C 1.491036 2.358427 2.291030 1.399796 0.000000 6 O 3.536490 2.444105 1.200744 2.272605 3.422239 7 O 2.444105 3.536491 3.422238 2.272606 1.200744 8 C 3.078283 2.735680 2.982873 3.267306 3.468244 9 C 2.735694 3.078284 3.468247 3.267317 2.982890 10 C 2.026664 2.829037 3.707562 3.556392 2.760694 11 C 2.829027 2.026638 2.760670 3.556374 3.707549 12 C 3.109530 2.720383 3.929712 4.629855 4.359924 13 C 2.720387 3.109519 4.359919 4.629856 3.929716 14 H 1.086178 2.236497 3.298049 3.277024 2.206536 15 H 2.236495 1.086178 2.206536 3.277021 3.298045 16 H 3.647195 2.499302 2.940705 4.008419 4.442844 17 H 3.908969 3.411976 3.207979 3.456219 4.001336 18 H 3.411993 3.908974 4.001345 3.456237 3.208002 19 H 2.499325 3.647205 4.442858 4.008439 2.940731 20 H 2.764503 3.325344 4.714559 4.987108 4.105855 21 H 3.743254 4.167387 5.345977 5.542333 4.827544 22 H 3.325377 2.764524 4.105873 4.987130 4.714587 23 H 4.167392 3.743247 4.827530 5.542318 5.345971 6 7 8 9 10 6 O 0.000000 7 O 4.482670 0.000000 8 C 3.575133 4.348346 0.000000 9 C 4.348345 3.575154 1.366698 0.000000 10 C 4.780358 3.296720 2.393157 1.440003 0.000000 11 C 3.296693 4.780349 1.440005 2.393157 2.673297 12 C 4.614283 5.316909 2.521618 2.913071 2.547116 13 C 5.316900 4.614293 2.913078 2.521623 1.525283 14 H 4.437339 2.816733 4.004811 3.529070 2.442346 15 H 2.816732 4.437336 3.529062 4.004815 3.602205 16 H 3.072301 5.580335 2.161794 3.360011 3.758649 17 H 3.494611 4.837697 1.086760 2.143126 3.392152 18 H 4.837702 3.494642 2.143126 1.086760 2.198373 19 H 5.580345 3.072335 3.360011 2.161794 1.088918 20 H 5.723359 4.717174 3.862753 3.423155 2.154083 21 H 6.268374 5.382636 3.421948 2.926317 2.143971 22 H 4.717183 5.723390 3.423157 3.862759 3.302282 23 H 5.382615 6.268371 2.926293 3.421916 3.278858 11 12 13 14 15 11 C 0.000000 12 C 1.525284 0.000000 13 C 2.547117 1.556622 0.000000 14 H 3.602193 3.465718 2.815822 0.000000 15 H 2.442329 2.815827 3.465709 2.622540 0.000000 16 H 1.088918 2.219107 3.529901 4.421033 2.617164 17 H 2.198375 3.472235 3.992812 4.916137 4.197768 18 H 3.392153 3.992805 3.472240 4.197779 4.916144 19 H 3.758648 3.529901 2.219107 2.617182 4.421044 20 H 3.302266 2.201693 1.095203 2.433491 3.473876 21 H 3.278878 2.187978 1.097109 3.799521 4.524806 22 H 2.154085 1.095203 2.201692 3.473910 2.433519 23 H 2.143970 1.097109 2.187978 4.524814 3.799530 16 17 18 19 20 16 H 0.000000 17 H 2.482129 0.000000 18 H 4.271616 2.496486 0.000000 19 H 4.841101 4.271616 2.482128 0.000000 20 H 4.204296 4.948310 4.316855 2.516139 0.000000 21 H 4.212108 4.431547 3.727092 2.568417 1.753439 22 H 2.516135 4.316854 4.948317 4.204314 2.343524 23 H 2.568419 3.727068 4.431510 4.212090 2.910287 21 22 23 21 H 0.000000 22 H 2.910271 0.000000 23 H 2.302163 1.753440 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): 1.2406602 0.8643885 0.6545007 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 817.9203160733 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= 8.70D-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= 0.000077 0.000000 0.000111 Rot= 1.000000 0.000000 -0.000034 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) = -612.696669400 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0095 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=274641676. 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 1.06D-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= 8.60D-02 6.75D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.12D-03 5.01D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 7.55D-06 5.54D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.64D-08 1.62D-05. 54 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.75D-11 4.98D-07. 12 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.64D-14 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-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 0.019880704 -0.007807923 0.017621759 2 6 0.019880659 0.007808081 0.017621709 3 6 0.002122835 0.000689221 0.001643146 4 8 -0.000417741 -0.000000021 -0.004035987 5 6 0.002122860 -0.000689201 0.001643152 6 8 -0.000809851 -0.000507364 -0.000773598 7 8 -0.000809734 0.000507386 -0.000773581 8 6 -0.001354307 -0.003329539 0.001205472 9 6 -0.001354535 0.003329484 0.001205410 10 6 -0.019749695 0.006381858 -0.018190445 11 6 -0.019749376 -0.006382092 -0.018190355 12 6 -0.000361801 -0.000162757 -0.000215602 13 6 -0.000361456 0.000162813 -0.000215318 14 1 -0.000930704 0.000852464 -0.000076913 15 1 -0.000930724 -0.000852458 -0.000076888 16 1 -0.000541386 -0.000397268 -0.000632473 17 1 0.001842936 0.000175757 0.000662948 18 1 0.001842889 -0.000175727 0.000662933 19 1 -0.000541459 0.000397260 -0.000632530 20 1 0.000687523 0.000075815 -0.000070673 21 1 -0.000577513 -0.000198627 0.000844313 22 1 0.000687426 -0.000075832 -0.000070688 23 1 -0.000577550 0.000198671 0.000844210 ------------------------------------------------------------------- Cartesian Forces: Max 0.019880704 RMS 0.006742218 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 = 0.000002260 at pt 18 Maximum DWI gradient std dev = 0.004772009 at pt 16 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27513 NET REACTION COORDINATE UP TO THIS POINT = 1.65077 # 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 -0.200256 -0.734301 -0.977017 2 6 0 -0.200250 0.734295 -0.977016 3 6 0 -1.416077 1.145991 -0.212561 4 8 0 -1.988417 0.000001 0.351176 5 6 0 -1.416080 -1.145993 -0.212561 6 8 0 -1.859699 2.241039 0.000101 7 8 0 -1.859709 -2.241039 0.000102 8 6 0 1.009917 0.680935 1.456027 9 6 0 1.009927 -0.680929 1.456034 10 6 0 1.289784 -1.331990 0.192680 11 6 0 1.289766 1.331987 0.192665 12 6 0 2.475962 0.778186 -0.594826 13 6 0 2.475961 -0.778183 -0.594832 14 1 0 0.018090 -1.304661 -1.876316 15 1 0 0.018089 1.304650 -1.876321 16 1 0 1.197656 2.417295 0.177384 17 1 0 0.608598 1.250218 2.290231 18 1 0 0.608617 -1.250209 2.290244 19 1 0 1.197678 -2.417298 0.177404 20 1 0 2.447180 -1.171105 -1.616810 21 1 0 3.404540 -1.152899 -0.147047 22 1 0 2.447206 1.171116 -1.616801 23 1 0 3.404529 1.152897 -0.147014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468596 0.000000 3 C 2.366033 1.494028 0.000000 4 O 2.345382 2.345383 1.399523 0.000000 5 C 1.494026 2.366034 2.291984 1.399525 0.000000 6 O 3.544173 2.445160 1.200482 2.272020 3.422574 7 O 2.445159 3.544175 3.422573 2.272021 1.200482 8 C 3.063840 2.717913 2.980924 3.267165 3.465157 9 C 2.717927 3.063841 3.465161 3.267176 2.980940 10 C 1.986364 2.803199 3.691381 3.542022 2.742357 11 C 2.803189 1.986338 2.742333 3.542005 3.691368 12 C 3.097713 2.703721 3.928024 4.629381 4.358507 13 C 2.703725 3.097703 4.358502 4.629381 3.928028 14 H 1.087071 2.239142 3.290990 3.269547 2.202295 15 H 2.239139 1.087072 2.202295 3.269544 3.290986 16 H 3.635844 2.473716 2.932554 4.003071 4.436293 17 H 3.907362 3.405190 3.220891 3.473825 4.013118 18 H 3.405206 3.907366 4.013127 3.473844 3.220915 19 H 2.473739 3.635854 4.436307 4.003090 2.932580 20 H 2.758451 3.323970 4.718645 4.991891 4.110636 21 H 3.722717 4.152693 5.341117 5.537272 4.821070 22 H 3.324002 2.758471 4.110654 4.991913 4.718672 23 H 4.152698 3.722709 4.821056 5.537258 5.341111 6 7 8 9 10 6 O 0.000000 7 O 4.482078 0.000000 8 C 3.576079 4.346539 0.000000 9 C 4.346537 3.576100 1.361864 0.000000 10 C 4.766851 3.283712 2.392955 1.448538 0.000000 11 C 3.283685 4.766842 1.448539 2.392956 2.663976 12 C 4.614307 5.316737 2.522844 2.912782 2.545589 13 C 5.316728 4.614318 2.912788 2.522849 1.527709 14 H 4.429337 2.814938 4.003851 3.532328 2.428724 15 H 2.814937 4.429333 3.532320 4.003855 3.584668 16 H 3.067559 5.574853 2.164514 3.356959 3.750448 17 H 3.509831 4.850372 1.086755 2.141559 3.395810 18 H 4.850376 3.509861 2.141559 1.086755 2.206909 19 H 5.574863 3.067592 3.356960 2.164514 1.089317 20 H 5.727682 4.723183 3.864985 3.427585 2.153998 21 H 6.265196 5.377547 3.415701 2.920067 2.149344 22 H 4.723191 5.727712 3.427587 3.864991 3.298391 23 H 5.377526 6.265193 2.920044 3.415669 3.280579 11 12 13 14 15 11 C 0.000000 12 C 1.527710 0.000000 13 C 2.545590 1.556369 0.000000 14 H 3.584656 3.467218 2.821437 0.000000 15 H 2.428706 2.821442 3.467210 2.609311 0.000000 16 H 1.089317 2.217443 3.527246 4.411578 2.616689 17 H 2.206912 3.468921 3.990620 4.923030 4.208541 18 H 3.395811 3.990613 3.468926 4.208552 4.923037 19 H 3.750447 3.527246 2.217443 2.616707 4.411589 20 H 3.298375 2.201140 1.095287 2.446561 3.478102 21 H 3.280599 2.189030 1.096896 3.805449 4.527470 22 H 2.154000 1.095288 2.201139 3.478135 2.446587 23 H 2.149343 1.096896 2.189030 4.527477 3.805458 16 17 18 19 20 16 H 0.000000 17 H 2.484589 0.000000 18 H 4.273374 2.500427 0.000000 19 H 4.834593 4.273374 2.484589 0.000000 20 H 4.202030 4.950572 4.318755 2.516636 0.000000 21 H 4.209736 4.419568 3.710396 2.564023 1.754158 22 H 2.516632 4.318754 4.950578 4.202048 2.342221 23 H 2.564025 3.710372 4.419532 4.209719 2.911667 21 22 23 21 H 0.000000 22 H 2.911651 0.000000 23 H 2.305796 1.754159 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): 1.2434318 0.8670881 0.6557061 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 818.6990196333 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= 8.76D-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= 0.000100 0.000000 0.000126 Rot= 1.000000 0.000000 -0.000034 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) = -612.701566892 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0096 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=274641676. 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 1.05D-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= 8.30D-02 6.93D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.10D-03 4.97D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 7.31D-06 5.36D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.57D-08 1.59D-05. 55 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.61D-11 4.62D-07. 12 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.48D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 397 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 0.022736708 -0.008710360 0.020230537 2 6 0.022736551 0.008710498 0.020230404 3 6 0.002550076 0.000710312 0.002136058 4 8 -0.000736882 -0.000000032 -0.004884600 5 6 0.002550094 -0.000710284 0.002136075 6 8 -0.000873948 -0.000669608 -0.000928695 7 8 -0.000873817 0.000669636 -0.000928693 8 6 -0.001658699 -0.003419393 0.001010750 9 6 -0.001658911 0.003419344 0.001010703 10 6 -0.022551967 0.007240483 -0.020675469 11 6 -0.022551533 -0.007240712 -0.020675302 12 6 -0.000549279 -0.000187060 -0.000229984 13 6 -0.000548921 0.000187111 -0.000229704 14 1 -0.000940017 0.000975609 0.000011851 15 1 -0.000940033 -0.000975601 0.000011878 16 1 -0.000622561 -0.000460373 -0.000735565 17 1 0.002173146 0.000234157 0.000725760 18 1 0.002173102 -0.000234121 0.000725748 19 1 -0.000622637 0.000460366 -0.000735624 20 1 0.000795343 0.000086321 -0.000078134 21 1 -0.000690512 -0.000241491 0.000975127 22 1 0.000795246 -0.000086336 -0.000078146 23 1 -0.000690552 0.000241534 0.000975023 ------------------------------------------------------------------- Cartesian Forces: Max 0.022736708 RMS 0.007694700 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002952 at pt 28 Maximum DWI gradient std dev = 0.003928313 at pt 24 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27513 NET REACTION COORDINATE UP TO THIS POINT = 1.92590 # 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 -0.185706 -0.739753 -0.963935 2 6 0 -0.185701 0.739747 -0.963934 3 6 0 -1.414390 1.146420 -0.211113 4 8 0 -1.988833 0.000001 0.348761 5 6 0 -1.414393 -1.146422 -0.211113 6 8 0 -1.860106 2.240696 -0.000358 7 8 0 -1.860116 -2.240695 -0.000357 8 6 0 1.008840 0.678783 1.456525 9 6 0 1.008850 -0.678777 1.456532 10 6 0 1.275342 -1.327359 0.179466 11 6 0 1.275324 1.327356 0.179451 12 6 0 2.475549 0.778060 -0.594972 13 6 0 2.475548 -0.778057 -0.594978 14 1 0 0.011607 -1.297825 -1.876814 15 1 0 0.011606 1.297814 -1.876819 16 1 0 1.192842 2.413947 0.171698 17 1 0 0.625208 1.252406 2.296059 18 1 0 0.625226 -1.252397 2.296072 19 1 0 1.192863 -2.413950 0.171718 20 1 0 2.453268 -1.170464 -1.617429 21 1 0 3.399273 -1.154819 -0.139495 22 1 0 2.453293 1.170475 -1.617421 23 1 0 3.399262 1.154818 -0.139462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479499 0.000000 3 C 2.373616 1.497264 0.000000 4 O 2.349824 2.349825 1.399186 0.000000 5 C 1.497262 2.373617 2.292843 1.399187 0.000000 6 O 3.551784 2.446418 1.200216 2.271380 3.422813 7 O 2.446417 3.551785 3.422812 2.271381 1.200216 8 C 3.049232 2.699865 2.978548 3.267098 3.461857 9 C 2.699879 3.049232 3.461860 3.267109 2.978564 10 C 1.946101 2.777578 3.675159 3.527801 2.723962 11 C 2.777568 1.946076 2.723939 3.527784 3.675147 12 C 3.085801 2.686978 3.926151 4.628899 4.356906 13 C 2.686982 3.085791 4.356901 4.628900 3.926155 14 H 1.087992 2.241423 3.283651 3.261793 2.197945 15 H 2.241420 1.087992 2.197944 3.261790 3.283647 16 H 3.624345 2.448058 2.924179 3.997692 4.429498 17 H 3.905617 3.398227 3.233745 3.491948 4.024955 18 H 3.398243 3.905621 4.024964 3.491966 3.233768 19 H 2.448080 3.624355 4.429510 3.997711 2.924204 20 H 2.752590 3.322668 4.722760 4.996815 4.115472 21 H 3.701900 4.137768 5.335933 5.532060 4.814207 22 H 3.322699 2.752610 4.115489 4.996835 4.722787 23 H 4.137771 3.701891 4.814193 5.532046 5.335927 6 7 8 9 10 6 O 0.000000 7 O 4.481391 0.000000 8 C 3.576721 4.344740 0.000000 9 C 4.344739 3.576742 1.357559 0.000000 10 C 4.753355 3.270721 2.393013 1.456906 0.000000 11 C 3.270695 4.753347 1.456908 2.393013 2.654715 12 C 4.614192 5.316431 2.523832 2.912430 2.544217 13 C 5.316422 4.614203 2.912436 2.523837 1.530357 14 H 4.421033 2.813084 4.001575 3.533966 2.413750 15 H 2.813083 4.421029 3.533958 4.001579 3.566072 16 H 3.062696 5.569187 2.166895 3.354041 3.742224 17 H 3.525200 4.863345 1.086754 2.140433 3.399681 18 H 4.863349 3.525230 2.140433 1.086754 2.215466 19 H 5.569197 3.062729 3.354041 2.166895 1.089744 20 H 5.732027 4.729228 3.867207 3.431813 2.154289 21 H 6.261785 5.372119 3.409332 2.913424 2.154667 22 H 4.729236 5.732057 3.431814 3.867213 3.294776 23 H 5.372098 6.261782 2.913401 3.409301 3.282370 11 12 13 14 15 11 C 0.000000 12 C 1.530358 0.000000 13 C 2.544218 1.556118 0.000000 14 H 3.566060 3.467482 2.825645 0.000000 15 H 2.413732 2.825649 3.467473 2.595638 0.000000 16 H 1.089745 2.215682 3.524489 4.401019 2.614860 17 H 2.215468 3.465086 3.988062 4.928799 4.217995 18 H 3.399682 3.988055 3.465091 4.218005 4.928805 19 H 3.742223 3.524490 2.215683 2.614878 4.401029 20 H 3.294759 2.200606 1.095393 2.458701 3.481579 21 H 3.282389 2.190148 1.096669 3.809857 4.528796 22 H 2.154291 1.095393 2.200605 3.481612 2.458727 23 H 2.154666 1.096669 2.190148 4.528803 3.809865 16 17 18 19 20 16 H 0.000000 17 H 2.486824 0.000000 18 H 4.275187 2.504803 0.000000 19 H 4.827897 4.275187 2.486824 0.000000 20 H 4.199721 4.952524 4.320178 2.517127 0.000000 21 H 4.207288 4.407050 3.692809 2.559397 1.754839 22 H 2.517123 4.320177 4.952530 4.199739 2.340939 23 H 2.559398 3.692785 4.407015 4.207272 2.913113 21 22 23 21 H 0.000000 22 H 2.913097 0.000000 23 H 2.309637 1.754840 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): 1.2462826 0.8698281 0.6569128 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 819.5136016397 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= 8.81D-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= 0.000124 0.000000 0.000141 Rot= 1.000000 0.000000 -0.000032 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) = -612.707049285 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0096 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=274641676. 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 1.02D-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= 8.00D-02 7.06D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.08D-03 4.90D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.96D-06 4.92D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.47D-08 1.54D-05. 56 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.45D-11 4.17D-07. 11 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.29D-14 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 6.57D-16 Solved reduced A of dimension 397 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 0.025021494 -0.009260704 0.022400506 2 6 0.025021175 0.009260796 0.022400250 3 6 0.003014862 0.000697343 0.002679501 4 8 -0.001100631 -0.000000046 -0.005732039 5 6 0.003014876 -0.000697309 0.002679539 6 8 -0.000905008 -0.000846044 -0.001095282 7 8 -0.000904863 0.000846076 -0.001095294 8 6 -0.001936541 -0.003323287 0.000645510 9 6 -0.001936739 0.003323247 0.000645469 10 6 -0.024805812 0.007907356 -0.022585126 11 6 -0.024805208 -0.007907549 -0.022584834 12 6 -0.000808854 -0.000205761 -0.000250778 13 6 -0.000808488 0.000205807 -0.000250502 14 1 -0.000877287 0.001078842 0.000143335 15 1 -0.000877298 -0.001078833 0.000143360 16 1 -0.000708611 -0.000517092 -0.000833978 17 1 0.002470536 0.000290860 0.000751672 18 1 0.002470496 -0.000290819 0.000751662 19 1 -0.000708690 0.000517086 -0.000834040 20 1 0.000890485 0.000092811 -0.000082328 21 1 -0.000805120 -0.000280943 0.001092919 22 1 0.000890386 -0.000092823 -0.000082336 23 1 -0.000805161 0.000280984 0.001092812 ------------------------------------------------------------------- Cartesian Forces: Max 0.025021494 RMS 0.008456066 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 = 0.000003499 at pt 28 Maximum DWI gradient std dev = 0.003326967 at pt 24 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27513 NET REACTION COORDINATE UP TO THIS POINT = 2.20103 # 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 -0.171147 -0.745007 -0.950768 2 6 0 -0.171142 0.745001 -0.950768 3 6 0 -1.412562 1.146802 -0.209458 4 8 0 -1.989377 0.000001 0.346173 5 6 0 -1.412565 -1.146805 -0.209458 6 8 0 -1.860487 2.240301 -0.000854 7 8 0 -1.860497 -2.240301 -0.000854 8 6 0 1.007699 0.676896 1.456735 9 6 0 1.007709 -0.676890 1.456742 10 6 0 1.260896 -1.322763 0.166354 11 6 0 1.260879 1.322760 0.166339 12 6 0 2.475001 0.777936 -0.595119 13 6 0 2.475001 -0.777933 -0.595125 14 1 0 0.006213 -1.290810 -1.876182 15 1 0 0.006211 1.290799 -1.876186 16 1 0 1.187806 2.410497 0.165811 17 1 0 0.642422 1.254801 2.301507 18 1 0 0.642440 -1.254792 2.301520 19 1 0 1.187827 -2.410500 0.165830 20 1 0 2.459481 -1.169847 -1.618023 21 1 0 3.393641 -1.156838 -0.131779 22 1 0 2.459505 1.169857 -1.618014 23 1 0 3.393629 1.156837 -0.131747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490007 0.000000 3 C 2.381091 1.500702 0.000000 4 O 2.354369 2.354370 1.398784 0.000000 5 C 1.500700 2.381092 2.293607 1.398786 0.000000 6 O 3.559252 2.447886 1.199955 2.270680 3.422957 7 O 2.447886 3.559253 3.422956 2.270680 1.199955 8 C 3.034396 2.681487 2.975680 3.267109 3.458289 9 C 2.681501 3.034397 3.458292 3.267119 2.975696 10 C 1.905915 2.752152 3.658875 3.513732 2.705474 11 C 2.752142 1.905890 2.705452 3.513715 3.658862 12 C 3.073750 2.670140 3.924021 4.628379 4.355058 13 C 2.670144 3.073741 4.355053 4.628380 3.924026 14 H 1.088921 2.243295 3.276102 3.253834 2.193544 15 H 2.243292 1.088921 2.193544 3.253831 3.276098 16 H 3.612576 2.422264 2.915418 3.992182 4.422347 17 H 3.903642 3.391029 3.246471 3.510587 4.036785 18 H 3.391045 3.903647 4.036793 3.510605 3.246493 19 H 2.422286 3.612585 4.422359 3.992200 2.915442 20 H 2.746984 3.321453 4.726905 5.001895 4.120355 21 H 3.680769 4.122549 5.330326 5.526626 4.806844 22 H 3.321483 2.747003 4.120372 5.001915 4.726931 23 H 4.122552 3.680760 4.806830 5.526612 5.330320 6 7 8 9 10 6 O 0.000000 7 O 4.480602 0.000000 8 C 3.577051 4.342943 0.000000 9 C 4.342941 3.577072 1.353786 0.000000 10 C 4.739876 3.257750 2.393288 1.465045 0.000000 11 C 3.257724 4.739867 1.465046 2.393289 2.645522 12 C 4.613906 5.315962 2.524537 2.911975 2.542995 13 C 5.315953 4.613917 2.911981 2.524542 1.533213 14 H 4.412502 2.811227 3.997897 3.533875 2.397333 15 H 2.811225 4.412498 3.533867 3.997900 3.546394 16 H 3.057587 5.563259 2.168939 3.351253 3.733975 17 H 3.540711 4.876598 1.086757 2.139741 3.403707 18 H 4.876602 3.540741 2.139741 1.086757 2.223970 19 H 5.563268 3.057618 3.351253 2.168940 1.090189 20 H 5.736416 4.735327 3.869401 3.435815 2.154992 21 H 6.258080 5.366283 3.402746 2.906272 2.159864 22 H 4.735335 5.736446 3.435816 3.869407 3.291472 23 H 5.366262 6.258077 2.906249 3.402715 3.284179 11 12 13 14 15 11 C 0.000000 12 C 1.533214 0.000000 13 C 2.542996 1.555868 0.000000 14 H 3.546383 3.466374 2.828262 0.000000 15 H 2.397316 2.828266 3.466366 2.581609 0.000000 16 H 1.090189 2.213852 3.521644 4.389257 2.611445 17 H 2.223972 3.460663 3.985076 4.933355 4.226013 18 H 3.403709 3.985069 3.460668 4.226024 4.933361 19 H 3.733974 3.521645 2.213853 2.611461 4.389266 20 H 3.291456 2.200098 1.095517 2.469778 3.484245 21 H 3.284197 2.191331 1.096429 3.812553 4.528638 22 H 2.154994 1.095517 2.200097 3.484276 2.469804 23 H 2.159863 1.096429 2.191331 4.528645 3.812560 16 17 18 19 20 16 H 0.000000 17 H 2.488830 0.000000 18 H 4.277033 2.509593 0.000000 19 H 4.820997 4.277033 2.488831 0.000000 20 H 4.197390 4.954123 4.321073 2.517629 0.000000 21 H 4.204777 4.393870 3.674186 2.554575 1.755489 22 H 2.517625 4.321071 4.954129 4.197407 2.339704 23 H 2.554576 3.674162 4.393835 4.204761 2.914637 21 22 23 21 H 0.000000 22 H 2.914621 0.000000 23 H 2.313676 1.755490 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): 1.2492349 0.8726267 0.6581288 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 820.3730993606 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= 8.84D-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= 0.000148 0.000000 0.000155 Rot= 1.000000 0.000000 -0.000031 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) = -612.712977924 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0097 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=274641676. 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 9.83D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 7.70D-02 7.13D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.05D-03 4.82D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.53D-06 4.36D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.36D-08 1.36D-05. 56 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.30D-11 3.95D-07. 11 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.13D-14 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 397 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 0.026619727 -0.009432311 0.024047398 2 6 0.026619202 0.009432331 0.024046982 3 6 0.003508410 0.000655419 0.003250012 4 8 -0.001487257 -0.000000060 -0.006558010 5 6 0.003508426 -0.000655380 0.003250081 6 8 -0.000901046 -0.001027995 -0.001269143 7 8 -0.000900889 0.001028030 -0.001269169 8 6 -0.002173382 -0.003076666 0.000130571 9 6 -0.002173572 0.003076635 0.000130524 10 6 -0.026396342 0.008345078 -0.023832426 11 6 -0.026395509 -0.008345201 -0.023831958 12 6 -0.001140861 -0.000219331 -0.000277288 13 6 -0.001140494 0.000219370 -0.000277013 14 1 -0.000750043 0.001156175 0.000303358 15 1 -0.000750050 -0.001156165 0.000303376 16 1 -0.000797751 -0.000563397 -0.000924404 17 1 0.002723639 0.000341507 0.000739382 18 1 0.002723604 -0.000341462 0.000739374 19 1 -0.000797833 0.000563394 -0.000924469 20 1 0.000968432 0.000094631 -0.000082401 21 1 -0.000917350 -0.000313948 0.001193870 22 1 0.000968329 -0.000094640 -0.000082405 23 1 -0.000917389 0.000313986 0.001193757 ------------------------------------------------------------------- Cartesian Forces: Max 0.026619727 RMS 0.008993419 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 = 0.000003953 at pt 28 Maximum DWI gradient std dev = 0.002895649 at pt 24 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27513 NET REACTION COORDINATE UP TO THIS POINT = 2.47616 # 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 -0.156605 -0.750013 -0.937493 2 6 0 -0.156601 0.750007 -0.937493 3 6 0 -1.410551 1.147138 -0.207572 4 8 0 -1.990053 0.000001 0.343382 5 6 0 -1.410555 -1.147140 -0.207572 6 8 0 -1.860842 2.239852 -0.001398 7 8 0 -1.860852 -2.239851 -0.001398 8 6 0 1.006498 0.675266 1.456623 9 6 0 1.006507 -0.675259 1.456629 10 6 0 1.246464 -1.318212 0.153373 11 6 0 1.246447 1.318209 0.153359 12 6 0 2.474284 0.777811 -0.595273 13 6 0 2.474284 -0.777808 -0.595279 14 1 0 0.002019 -1.283652 -1.874415 15 1 0 0.002017 1.283641 -1.874419 16 1 0 1.182441 2.406948 0.159661 17 1 0 0.660289 1.257389 2.306523 18 1 0 0.660306 -1.257380 2.306536 19 1 0 1.182461 -2.406951 0.159680 20 1 0 2.465837 -1.169266 -1.618582 21 1 0 3.387574 -1.158945 -0.123844 22 1 0 2.465860 1.169276 -1.618573 23 1 0 3.387563 1.158944 -0.123813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500020 0.000000 3 C 2.388378 1.504291 0.000000 4 O 2.358960 2.358961 1.398319 0.000000 5 C 1.504289 2.388379 2.294278 1.398321 0.000000 6 O 3.566509 2.449561 1.199705 2.269912 3.423008 7 O 2.449561 3.566511 3.423007 2.269913 1.199705 8 C 3.019275 2.662738 2.972261 3.267201 3.454396 9 C 2.662751 3.019276 3.454399 3.267212 2.972276 10 C 1.865862 2.726923 3.642522 3.499833 2.686875 11 C 2.726913 1.865838 2.686853 3.499817 3.642510 12 C 3.061526 2.653194 3.921563 4.627782 4.352898 13 C 2.653198 3.061516 4.352893 4.627783 3.921568 14 H 1.089842 2.244717 3.268404 3.245726 2.189147 15 H 2.244714 1.089842 2.189147 3.245723 3.268400 16 H 3.600444 2.396296 2.906130 3.986461 4.414752 17 H 3.901362 3.383546 3.259020 3.529768 4.048559 18 H 3.383561 3.901366 4.048567 3.529785 3.259042 19 H 2.396316 3.600453 4.414764 3.986479 2.906153 20 H 2.741689 3.320342 4.731074 5.007139 4.125270 21 H 3.659298 4.106982 5.324194 5.520900 4.798874 22 H 3.320372 2.741707 4.125286 5.007159 4.731100 23 H 4.106984 3.659289 4.798860 5.520885 5.324188 6 7 8 9 10 6 O 0.000000 7 O 4.479703 0.000000 8 C 3.577065 4.341132 0.000000 9 C 4.341130 3.577085 1.350525 0.000000 10 C 4.726428 3.244809 2.393741 1.472903 0.000000 11 C 3.244784 4.726420 1.472905 2.393742 2.636421 12 C 4.613411 5.315296 2.524913 2.911372 2.541914 13 C 5.315288 4.613422 2.911378 2.524918 1.536248 14 H 4.403808 2.809413 3.992762 3.531996 2.379446 15 H 2.809411 4.403804 3.531988 3.992765 3.525653 16 H 3.052119 5.557006 2.170666 3.348594 3.725716 17 H 3.556379 4.890127 1.086766 2.139467 3.407841 18 H 4.890131 3.556409 2.139467 1.086766 2.232351 19 H 5.557015 3.052150 3.348595 2.170667 1.090637 20 H 5.740864 4.741484 3.871544 3.439565 2.156126 21 H 6.254014 5.359975 3.395840 2.898505 2.164848 22 H 4.741491 5.740892 3.439566 3.871549 3.288513 23 H 5.359953 6.254011 2.898481 3.395810 3.285946 11 12 13 14 15 11 C 0.000000 12 C 1.536249 0.000000 13 C 2.541914 1.555619 0.000000 14 H 3.525641 3.463802 2.829162 0.000000 15 H 2.379429 2.829166 3.463794 2.567292 0.000000 16 H 1.090637 2.211984 3.518731 4.376230 2.606281 17 H 2.232353 3.455574 3.981591 4.936644 4.232528 18 H 3.407842 3.981584 3.455580 4.232538 4.936650 19 H 3.725715 3.518732 2.211985 2.606298 4.376240 20 H 3.288497 2.199623 1.095655 2.479704 3.486059 21 H 3.285964 2.192571 1.096182 3.813402 4.526890 22 H 2.156129 1.095655 2.199622 3.486090 2.479730 23 H 2.164848 1.096182 2.192571 4.526896 3.813409 16 17 18 19 20 16 H 0.000000 17 H 2.490611 0.000000 18 H 4.278901 2.514769 0.000000 19 H 4.813900 4.278901 2.490612 0.000000 20 H 4.195064 4.955311 4.321372 2.518161 0.000000 21 H 4.202212 4.379891 3.654371 2.549594 1.756117 22 H 2.518157 4.321370 4.955317 4.195081 2.338542 23 H 2.549595 3.654347 4.379857 4.202196 2.916243 21 22 23 21 H 0.000000 22 H 2.916228 0.000000 23 H 2.317889 1.756118 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): 1.2523087 0.8755008 0.6593616 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 821.2860766311 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= 8.85D-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= 0.000173 0.000000 0.000168 Rot= 1.000000 0.000000 -0.000029 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) = -612.719194810 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0097 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=274641676. 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 9.36D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 7.40D-02 7.14D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.02D-03 4.73D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.08D-06 4.21D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.25D-08 1.31D-05. 56 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.17D-11 3.76D-07. 11 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.02D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 1.05D-15 Solved reduced A of dimension 397 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 0.027434585 -0.009223361 0.025095293 2 6 0.027433820 0.009223286 0.025094686 3 6 0.004011990 0.000590366 0.003819348 4 8 -0.001875719 -0.000000075 -0.007341378 5 6 0.004012019 -0.000590328 0.003819460 6 8 -0.000859801 -0.001206061 -0.001443959 7 8 -0.000859636 0.001206096 -0.001443998 8 6 -0.002356282 -0.002722605 -0.000499764 9 6 -0.002356473 0.002722585 -0.000499833 10 6 -0.027220192 0.008519021 -0.024352351 11 6 -0.027219080 -0.008519042 -0.024351666 12 6 -0.001539265 -0.000228573 -0.000306419 13 6 -0.001538909 0.000228605 -0.000306145 14 1 -0.000573382 0.001203640 0.000474961 15 1 -0.000573388 -0.001203632 0.000474967 16 1 -0.000885426 -0.000594740 -0.001002443 17 1 0.002922817 0.000381935 0.000690072 18 1 0.002922786 -0.000381888 0.000690063 19 1 -0.000885513 0.000594744 -0.001002512 20 1 0.001024718 0.000091321 -0.000077644 21 1 -0.001022123 -0.000337193 0.001273513 22 1 0.001024609 -0.000091328 -0.000077645 23 1 -0.001022156 0.000337227 0.001273392 ------------------------------------------------------------------- Cartesian Forces: Max 0.027434585 RMS 0.009279664 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 = 0.000004364 at pt 19 Maximum DWI gradient std dev = 0.002620390 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27513 NET REACTION COORDINATE UP TO THIS POINT = 2.75129 # 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 -0.142115 -0.754727 -0.924085 2 6 0 -0.142111 0.754721 -0.924085 3 6 0 -1.408316 1.147429 -0.205427 4 8 0 -1.990868 0.000001 0.340343 5 6 0 -1.408320 -1.147431 -0.205427 6 8 0 -1.861166 2.239342 -0.002001 7 8 0 -1.861175 -2.239342 -0.002001 8 6 0 1.005239 0.673875 1.456156 9 6 0 1.005249 -0.673869 1.456162 10 6 0 1.232076 -1.313726 0.140554 11 6 0 1.232060 1.313723 0.140540 12 6 0 2.473355 0.777685 -0.595439 13 6 0 2.473355 -0.777682 -0.595444 14 1 0 -0.000907 -1.276369 -1.871531 15 1 0 -0.000909 1.276358 -1.871535 16 1 0 1.176649 2.403318 0.153191 17 1 0 0.678889 1.260158 2.311056 18 1 0 0.678907 -1.260148 2.311068 19 1 0 1.176669 -2.403321 0.153210 20 1 0 2.472352 -1.168736 -1.619093 21 1 0 3.381004 -1.161121 -0.115634 22 1 0 2.472375 1.168746 -1.619085 23 1 0 3.380992 1.161120 -0.115603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509448 0.000000 3 C 2.395398 1.507967 0.000000 4 O 2.363531 2.363532 1.397792 0.000000 5 C 1.507965 2.395399 2.294860 1.397794 0.000000 6 O 3.573489 2.451425 1.199470 2.269069 3.422965 7 O 2.451425 3.573490 3.422964 2.269069 1.199470 8 C 3.003810 2.643576 2.968225 3.267385 3.450113 9 C 2.643588 3.003811 3.450116 3.267395 2.968241 10 C 1.826017 2.701911 3.626108 3.486139 2.668154 11 C 2.701901 1.825994 2.668133 3.486123 3.626097 12 C 3.049095 2.636133 3.918698 4.627069 4.350354 13 C 2.636137 3.049087 4.350350 4.627071 3.918702 14 H 1.090736 2.245645 3.260598 3.237507 2.184797 15 H 2.245642 1.090736 2.184797 3.237504 3.260594 16 H 3.587884 2.370132 2.896189 3.980468 4.406642 17 H 3.898711 3.375743 3.271363 3.549550 4.060247 18 H 3.375758 3.898715 4.060255 3.549567 3.271386 19 H 2.370151 3.587893 4.406653 3.980486 2.896212 20 H 2.736765 3.319358 4.735257 5.012551 4.130196 21 H 3.637460 4.091012 5.317429 5.514810 4.790185 22 H 3.319387 2.736782 4.130211 5.012570 4.735282 23 H 4.091014 3.637452 4.790170 5.514795 5.317422 6 7 8 9 10 6 O 0.000000 7 O 4.478684 0.000000 8 C 3.576756 4.339284 0.000000 9 C 4.339282 3.576777 1.347743 0.000000 10 C 4.713042 3.231917 2.394331 1.480437 0.000000 11 C 3.231893 4.713034 1.480439 2.394332 2.627450 12 C 4.612665 5.314393 2.524912 2.910569 2.540957 13 C 5.314385 4.612676 2.910575 2.524917 1.539419 14 H 4.394989 2.807679 3.986136 3.528300 2.360112 15 H 2.807678 4.394985 3.528293 3.986140 3.503897 16 H 3.046193 5.550383 2.172112 3.346071 3.717479 17 H 3.572242 4.903943 1.086778 2.139582 3.412033 18 H 4.903946 3.572272 2.139582 1.086778 2.240535 19 H 5.550392 3.046223 3.346071 2.172113 1.091076 20 H 5.745377 4.747699 3.873602 3.443034 2.157699 21 H 6.249512 5.353122 3.388508 2.890012 2.169519 22 H 4.747705 5.745405 3.443035 3.873607 3.285930 23 H 5.353101 6.249509 2.889989 3.388478 3.287601 11 12 13 14 15 11 C 0.000000 12 C 1.539420 0.000000 13 C 2.540957 1.555367 0.000000 14 H 3.503886 3.459700 2.828261 0.000000 15 H 2.360097 2.828265 3.459692 2.552727 0.000000 16 H 1.091076 2.210107 3.515774 4.361908 2.599270 17 H 2.240537 3.449724 3.977517 4.938636 4.237506 18 H 3.412035 3.977510 3.449729 4.237517 4.938641 19 H 3.717479 3.515775 2.210109 2.599285 4.361917 20 H 3.285915 2.199187 1.095801 2.488438 3.487009 21 H 3.287619 2.193856 1.095933 3.812320 4.523475 22 H 2.157702 1.095801 2.199187 3.487039 2.488462 23 H 2.169518 1.095933 2.193856 4.523481 3.812326 16 17 18 19 20 16 H 0.000000 17 H 2.492180 0.000000 18 H 4.280790 2.520305 0.000000 19 H 4.806639 4.280790 2.492181 0.000000 20 H 4.192780 4.956017 4.320992 2.518741 0.000000 21 H 4.199603 4.364955 3.633182 2.544490 1.756729 22 H 2.518737 4.320989 4.956022 4.192797 2.337482 23 H 2.544491 3.633159 4.364921 4.199588 2.917933 21 22 23 21 H 0.000000 22 H 2.917919 0.000000 23 H 2.322240 1.756730 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): 1.2555236 0.8784681 0.6606184 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 822.2610946813 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= 8.84D-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= 0.000197 0.000000 0.000181 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) = -612.725525350 A.U. after 11 cycles NFock= 11 Conv=0.94D-08 -V/T= 2.0097 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=274641676. 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 8.81D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 7.10D-02 7.08D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 9.85D-04 4.64D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.66D-06 4.09D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.17D-08 1.24D-05. 56 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.08D-11 3.64D-07. 11 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 9.46D-15 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 397 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 0.027380494 -0.008646508 0.025468792 2 6 0.027379479 0.008646323 0.025467977 3 6 0.004497014 0.000507751 0.004355957 4 8 -0.002247307 -0.000000089 -0.008059190 5 6 0.004497067 -0.000507721 0.004356122 6 8 -0.000778103 -0.001370631 -0.001611565 7 8 -0.000777932 0.001370663 -0.001611617 8 6 -0.002471912 -0.002303184 -0.001201747 9 6 -0.002472117 0.002303176 -0.001201857 10 6 -0.027184322 0.008396315 -0.024092904 11 6 -0.027182904 -0.008396204 -0.024091976 12 6 -0.001989509 -0.000233638 -0.000333086 13 6 -0.001989181 0.000233662 -0.000332814 14 1 -0.000367185 0.001219007 0.000640151 15 1 -0.000367193 -0.001219004 0.000640140 16 1 -0.000964547 -0.000606168 -0.001062301 17 1 0.003059442 0.000408178 0.000606915 18 1 0.003059413 -0.000408131 0.000606903 19 1 -0.000964641 0.000606181 -0.001062376 20 1 0.001055123 0.000082511 -0.000067490 21 1 -0.001113081 -0.000347255 0.001326793 22 1 0.001055006 -0.000082516 -0.000067489 23 1 -0.001113104 0.000347283 0.001326662 ------------------------------------------------------------------- Cartesian Forces: Max 0.027380494 RMS 0.009290905 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= -0.0017961698 Current lowest Hessian eigenvalue = 0.0002054270 Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004767 at pt 19 Maximum DWI gradient std dev = 0.002491008 at pt 71 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27513 NET REACTION COORDINATE UP TO THIS POINT = 3.02642 # 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 -0.127723 -0.759102 -0.910517 2 6 0 -0.127719 0.759096 -0.910517 3 6 0 -1.405810 1.147675 -0.202986 4 8 0 -1.991836 0.000001 0.336999 5 6 0 -1.405813 -1.147677 -0.202986 6 8 0 -1.861452 2.238765 -0.002675 7 8 0 -1.861461 -2.238765 -0.002674 8 6 0 1.003925 0.672704 1.455297 9 6 0 1.003935 -0.672698 1.455303 10 6 0 1.217776 -1.309336 0.127935 11 6 0 1.217760 1.309333 0.127921 12 6 0 2.472167 0.777556 -0.595617 13 6 0 2.472167 -0.777554 -0.595623 14 1 0 -0.002540 -1.268961 -1.867560 15 1 0 -0.002542 1.268949 -1.867564 16 1 0 1.170342 2.399638 0.146345 17 1 0 0.698355 1.263092 2.315055 18 1 0 0.698373 -1.263082 2.315067 19 1 0 1.170360 -2.399641 0.146363 20 1 0 2.479044 -1.168277 -1.619538 21 1 0 3.373848 -1.163336 -0.107084 22 1 0 2.479066 1.168287 -1.619529 23 1 0 3.373836 1.163335 -0.107054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518198 0.000000 3 C 2.402063 1.511658 0.000000 4 O 2.368006 2.368006 1.397200 0.000000 5 C 1.511657 2.402063 2.295353 1.397202 0.000000 6 O 3.580112 2.453452 1.199255 2.268137 3.422824 7 O 2.453453 3.580113 3.422823 2.268137 1.199255 8 C 2.987937 2.623958 2.963498 3.267676 3.445363 9 C 2.623970 2.987939 3.445366 3.267686 2.963514 10 C 1.786478 2.677153 3.609655 3.472705 2.649313 11 C 2.677144 1.786458 2.649293 3.472690 3.609645 12 C 3.036430 2.618952 3.915335 4.626196 4.347345 13 C 2.618955 3.036422 4.347341 4.626197 3.915340 14 H 1.091585 2.246022 3.252707 3.229186 2.180526 15 H 2.246019 1.091586 2.180525 3.229183 3.252703 16 H 3.574852 2.343779 2.885481 3.974163 4.397960 17 H 3.895637 3.367600 3.283498 3.570047 4.071838 18 H 3.367614 3.895642 4.071845 3.570064 3.283520 19 H 2.343797 3.574860 4.397971 3.974180 2.885503 20 H 2.732283 3.318538 4.739446 5.018136 4.135113 21 H 3.615233 4.074582 5.309906 5.508278 4.780649 22 H 3.318566 2.732301 4.135128 5.018154 4.739470 23 H 4.074584 3.615225 4.780634 5.508264 5.309899 6 7 8 9 10 6 O 0.000000 7 O 4.477530 0.000000 8 C 3.576117 4.337369 0.000000 9 C 4.337368 3.576138 1.345401 0.000000 10 C 4.699758 3.219099 2.395016 1.487596 0.000000 11 C 3.219076 4.699751 1.487598 2.395017 2.618669 12 C 4.611611 5.313201 2.524475 2.909504 2.540107 13 C 5.313193 4.611622 2.909511 2.524480 1.542669 14 H 4.386056 2.806048 3.977991 3.522775 2.339402 15 H 2.806047 4.386052 3.522767 3.977994 3.481199 16 H 3.039713 5.543358 2.173327 3.343697 3.709323 17 H 3.588373 4.918082 1.086792 2.140055 3.416238 18 H 4.918085 3.588403 2.140055 1.086792 2.248437 19 H 5.543366 3.039743 3.343697 2.173328 1.091491 20 H 5.749964 4.753965 3.875538 3.446186 2.159712 21 H 6.244482 5.345644 3.380622 2.880671 2.173752 22 H 4.753971 5.749992 3.446186 3.875543 3.283763 23 H 5.345623 6.244479 2.880648 3.380593 3.289061 11 12 13 14 15 11 C 0.000000 12 C 1.542669 0.000000 13 C 2.540108 1.555110 0.000000 14 H 3.481189 3.454019 2.825505 0.000000 15 H 2.339387 2.825509 3.454011 2.537910 0.000000 16 H 1.091491 2.208258 3.512807 4.346272 2.590356 17 H 2.248438 3.442988 3.972744 4.939313 4.240943 18 H 3.416239 3.972737 3.442993 4.240953 4.939319 19 H 3.709322 3.512807 2.208260 2.590371 4.346281 20 H 3.283748 2.198801 1.095953 2.495980 3.487099 21 H 3.289078 2.195167 1.095686 3.809256 4.518331 22 H 2.159715 1.095953 2.198801 3.487129 2.496004 23 H 2.173750 1.095686 2.195167 4.518336 3.809262 16 17 18 19 20 16 H 0.000000 17 H 2.493554 0.000000 18 H 4.282712 2.526174 0.000000 19 H 4.799278 4.282712 2.493555 0.000000 20 H 4.190592 4.956151 4.319826 2.519388 0.000000 21 H 4.196957 4.348858 3.610392 2.539299 1.757332 22 H 2.519384 4.319823 4.956155 4.190608 2.336564 23 H 2.539300 3.610369 4.348825 4.196942 2.919705 21 22 23 21 H 0.000000 22 H 2.919690 0.000000 23 H 2.326671 1.757333 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): 1.2589007 0.8815477 0.6619070 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 823.3072766038 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= 8.80D-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= 0.000222 0.000000 0.000192 Rot= 1.000000 0.000000 -0.000026 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) = -612.731779678 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0097 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=274641676. 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 8.34D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 6.82D-02 6.97D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 9.51D-04 4.54D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.29D-06 3.91D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.10D-08 1.19D-05. 53 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.02D-11 3.49D-07. 11 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 9.17D-15 1.08D-08. 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 0.026379029 -0.007722672 0.025088434 2 6 0.026377785 0.007722370 0.025087416 3 6 0.004925336 0.000412170 0.004824265 4 8 -0.002587012 -0.000000102 -0.008684570 5 6 0.004925427 -0.000412154 0.004824491 6 8 -0.000651629 -0.001511381 -0.001761547 7 8 -0.000651457 0.001511405 -0.001761609 8 6 -0.002504611 -0.001854618 -0.001924297 9 6 -0.002504845 0.001854620 -0.001924468 10 6 -0.026207740 0.007946086 -0.023010466 11 6 -0.026206026 -0.007945823 -0.023009296 12 6 -0.002465751 -0.000232521 -0.000349771 13 6 -0.002465476 0.000232539 -0.000349505 14 1 -0.000154115 0.001201326 0.000780946 15 1 -0.000154128 -0.001201333 0.000780913 16 1 -0.001025649 -0.000592741 -0.001096478 17 1 0.003125016 0.000416239 0.000494859 18 1 0.003124987 -0.000416195 0.000494840 19 1 -0.001025753 0.000592765 -0.001096562 20 1 0.001055656 0.000067914 -0.000051585 21 1 -0.001182285 -0.000340672 0.001347859 22 1 0.001055532 -0.000067916 -0.000051584 23 1 -0.001182292 0.000340694 0.001347716 ------------------------------------------------------------------- Cartesian Forces: Max 0.026379029 RMS 0.009005342 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 = 0.000005178 at pt 19 Maximum DWI gradient std dev = 0.002489915 at pt 71 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27512 NET REACTION COORDINATE UP TO THIS POINT = 3.30154 # 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 -0.113491 -0.763080 -0.896759 2 6 0 -0.113488 0.763074 -0.896760 3 6 0 -1.402975 1.147877 -0.200198 4 8 0 -1.992984 0.000001 0.333263 5 6 0 -1.402978 -1.147879 -0.200198 6 8 0 -1.861688 2.238110 -0.003436 7 8 0 -1.861697 -2.238109 -0.003436 8 6 0 1.002561 0.671732 1.453996 9 6 0 1.002571 -0.671726 1.454003 10 6 0 1.203625 -1.305087 0.115565 11 6 0 1.203611 1.305084 0.115552 12 6 0 2.470657 0.777425 -0.595809 13 6 0 2.470658 -0.777422 -0.595814 14 1 0 -0.002889 -1.261398 -1.862534 15 1 0 -0.002891 1.261387 -1.862539 16 1 0 1.163429 2.395959 0.139068 17 1 0 0.718895 1.266178 2.318470 18 1 0 0.718912 -1.266167 2.318482 19 1 0 1.163448 -2.395962 0.139086 20 1 0 2.485940 -1.167917 -1.619890 21 1 0 3.366010 -1.165549 -0.098117 22 1 0 2.485961 1.167927 -1.619881 23 1 0 3.365998 1.165548 -0.098089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526154 0.000000 3 C 2.408261 1.515272 0.000000 4 O 2.372286 2.372286 1.396535 0.000000 5 C 1.515271 2.408262 2.295755 1.396537 0.000000 6 O 3.586274 2.455598 1.199059 2.267099 3.422579 7 O 2.455598 3.586275 3.422578 2.267099 1.199059 8 C 2.971584 2.603836 2.957985 3.268112 3.440052 9 C 2.603847 2.971586 3.440055 3.268122 2.958000 10 C 1.747387 2.652711 3.593201 3.459617 2.630361 11 C 2.652703 1.747369 2.630342 3.459603 3.593192 12 C 3.023499 2.601650 3.911364 4.625111 4.343772 13 C 2.601653 3.023492 4.343767 4.625113 3.911369 14 H 1.092371 2.245761 3.244720 3.220734 2.176350 15 H 2.245759 1.092372 2.176349 3.220731 3.244716 16 H 3.561319 2.317277 2.873890 3.967527 4.388660 17 H 3.892101 3.359119 3.295454 3.591453 4.083344 18 H 3.359132 3.892106 4.083352 3.591470 3.295475 19 H 2.317293 3.561327 4.388670 3.967543 2.873911 20 H 2.728342 3.317931 4.743636 5.023902 4.140001 21 H 3.592594 4.057625 5.301469 5.501218 4.770113 22 H 3.317958 2.728359 4.140015 5.023919 4.743659 23 H 4.057625 3.592587 4.770098 5.501204 5.301462 6 7 8 9 10 6 O 0.000000 7 O 4.476219 0.000000 8 C 3.575132 4.335351 0.000000 9 C 4.335349 3.575153 1.343458 0.000000 10 C 4.686635 3.206383 2.395754 1.494318 0.000000 11 C 3.206361 4.686629 1.494319 2.395755 2.610171 12 C 4.610176 5.311652 2.523525 2.908099 2.539346 13 C 5.311644 4.610187 2.908105 2.523529 1.545918 14 H 4.376978 2.804528 3.968287 3.515406 2.317425 15 H 2.804527 4.376974 3.515399 3.968290 3.457652 16 H 3.032583 5.535909 2.174367 3.341499 3.701339 17 H 3.604901 4.932619 1.086806 2.140852 3.420403 18 H 4.932622 3.604930 2.140852 1.086806 2.255949 19 H 5.535917 3.032611 3.341500 2.174368 1.091868 20 H 5.754633 4.760271 3.877305 3.448971 2.162163 21 H 6.238804 5.337441 3.372024 2.870328 2.177393 22 H 4.760276 5.754660 3.448971 3.877309 3.282066 23 H 5.337419 6.238801 2.870306 3.371995 3.290219 11 12 13 14 15 11 C 0.000000 12 C 1.545919 0.000000 13 C 2.539346 1.554846 0.000000 14 H 3.457643 3.446712 2.820859 0.000000 15 H 2.317412 2.820863 3.446705 2.522786 0.000000 16 H 1.091868 2.206478 3.509878 4.329316 2.579533 17 H 2.255950 3.435196 3.967118 4.938665 4.242857 18 H 3.420404 3.967111 3.435202 4.242867 4.938670 19 H 3.701338 3.509879 2.206479 2.579546 4.329324 20 H 3.282051 2.198483 1.096107 2.502376 3.486356 21 H 3.290236 2.196474 1.095445 3.804186 4.511396 22 H 2.162166 1.096107 2.198483 3.486385 2.502399 23 H 2.177391 1.095445 2.196474 4.511401 3.804193 16 17 18 19 20 16 H 0.000000 17 H 2.494756 0.000000 18 H 4.284695 2.532345 0.000000 19 H 4.791921 4.284695 2.494758 0.000000 20 H 4.188577 4.955597 4.317732 2.520134 0.000000 21 H 4.194277 4.331328 3.585694 2.534060 1.757931 22 H 2.520130 4.317729 4.955601 4.188593 2.335844 23 H 2.534060 3.585671 4.331295 4.194262 2.921547 21 22 23 21 H 0.000000 22 H 2.921534 0.000000 23 H 2.331097 1.757931 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): 1.2624654 0.8847630 0.6632360 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 824.4350116153 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= 8.73D-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= 0.000247 0.000000 0.000203 Rot= 1.000000 0.000000 -0.000025 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) = -612.737753619 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0097 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=274641676. 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 8.86D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 6.56D-02 6.82D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 9.20D-04 4.42D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.00D-06 3.68D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.05D-08 1.15D-05. 52 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 9.66D-12 3.39D-07. 11 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 8.72D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 7.77D-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 0.024360445 -0.006480180 0.023869135 2 6 0.024359040 0.006479776 0.023867951 3 6 0.005246176 0.000306272 0.005183113 4 8 -0.002883255 -0.000000113 -0.009183540 5 6 0.005246316 -0.000306280 0.005183405 6 8 -0.000474263 -0.001616179 -0.001880413 7 8 -0.000474092 0.001616190 -0.001880482 8 6 -0.002434000 -0.001406006 -0.002607257 9 6 -0.002434279 0.001406020 -0.002607504 10 6 -0.024225663 0.007141719 -0.021071008 11 6 -0.024223714 -0.007141301 -0.021069635 12 6 -0.002928255 -0.000220867 -0.000346621 13 6 -0.002928058 0.000220884 -0.000346367 14 1 0.000041366 0.001150246 0.000879791 15 1 0.000041345 -0.001150265 0.000879737 16 1 -0.001057027 -0.000549733 -0.001095570 17 1 0.003110070 0.000401732 0.000360289 18 1 0.003110038 -0.000401695 0.000360261 19 1 -0.001057142 0.000549769 -0.001095662 20 1 0.001022064 0.000047498 -0.000029594 21 1 -0.001219531 -0.000314204 0.001329860 22 1 0.001021935 -0.000047499 -0.000029593 23 1 -0.001219517 0.000314217 0.001329706 ------------------------------------------------------------------- Cartesian Forces: Max 0.024360445 RMS 0.008403930 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 = 0.000005601 at pt 19 Maximum DWI gradient std dev = 0.002655701 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27511 NET REACTION COORDINATE UP TO THIS POINT = 3.57665 # 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 -0.099516 -0.766582 -0.882777 2 6 0 -0.099514 0.766576 -0.882779 3 6 0 -1.399737 1.148028 -0.196987 4 8 0 -1.994360 0.000001 0.329000 5 6 0 -1.399741 -1.148030 -0.196986 6 8 0 -1.861851 2.237359 -0.004310 7 8 0 -1.861861 -2.237359 -0.004310 8 6 0 1.001158 0.670940 1.452185 9 6 0 1.001167 -0.670934 1.452191 10 6 0 1.189711 -1.301052 0.103518 11 6 0 1.189698 1.301050 0.103506 12 6 0 2.468747 0.777292 -0.596005 13 6 0 2.468747 -0.777289 -0.596011 14 1 0 -0.002004 -1.253617 -1.856484 15 1 0 -0.002006 1.253605 -1.856489 16 1 0 1.155820 2.392364 0.131308 17 1 0 0.740839 1.269392 2.321244 18 1 0 0.740856 -1.269381 2.321256 19 1 0 1.155837 -2.392367 0.131324 20 1 0 2.493073 -1.167697 -1.620108 21 1 0 3.357368 -1.167692 -0.088632 22 1 0 2.493093 1.167708 -1.620099 23 1 0 3.357356 1.167692 -0.088605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533158 0.000000 3 C 2.413839 1.518683 0.000000 4 O 2.376234 2.376234 1.395781 0.000000 5 C 1.518682 2.413838 2.296057 1.395782 0.000000 6 O 3.591823 2.457793 1.198881 2.265928 3.422211 7 O 2.457793 3.591823 3.422210 2.265928 1.198881 8 C 2.954657 2.583153 2.951555 3.268765 3.434054 9 C 2.583162 2.954660 3.434057 3.268775 2.951569 10 C 1.708959 2.628682 3.576806 3.447011 2.611317 11 C 2.628674 1.708943 2.611300 3.446999 3.576797 12 C 3.010275 2.584244 3.906639 4.623758 4.339502 13 C 2.584245 3.010269 4.339497 4.623759 3.906644 14 H 1.093076 2.244724 3.236585 3.212067 2.172268 15 H 2.244722 1.093076 2.172267 3.212064 3.236581 16 H 3.547278 2.290726 2.861298 3.960571 4.378705 17 H 3.888077 3.350341 3.307308 3.614098 4.094813 18 H 3.350353 3.888082 4.094820 3.614114 3.307329 19 H 2.290740 3.547285 4.378715 3.960586 2.861318 20 H 2.725081 3.317615 4.747823 5.029870 4.144835 21 H 3.569538 4.040061 5.291914 5.493534 4.758383 22 H 3.317641 2.725097 4.144848 5.029886 4.747846 23 H 4.040061 3.569532 4.758369 5.493520 5.291907 6 7 8 9 10 6 O 0.000000 7 O 4.474718 0.000000 8 C 3.573774 4.333180 0.000000 9 C 4.333178 3.573794 1.341874 0.000000 10 C 4.673758 3.193804 2.396499 1.500506 0.000000 11 C 3.193783 4.673753 1.500507 2.396501 2.602102 12 C 4.608251 5.309650 2.521946 2.906244 2.538657 13 C 5.309642 4.608262 2.906251 2.521950 1.549065 14 H 4.367664 2.803099 3.956961 3.506166 2.294350 15 H 2.803098 4.367660 3.506159 3.956964 3.433379 16 H 3.024691 5.528031 2.175302 3.339528 3.693677 17 H 3.622038 4.947681 1.086819 2.141936 3.424468 18 H 4.947684 3.622067 2.141936 1.086819 2.262927 19 H 5.528038 3.024719 3.339528 2.175303 1.092194 20 H 5.759390 4.766594 3.878837 3.451315 2.165045 21 H 6.232313 5.328381 3.362501 2.858774 2.180239 22 H 4.766599 5.759416 3.451315 3.878841 3.280920 23 H 5.328360 6.232311 2.858753 3.362473 3.290941 11 12 13 14 15 11 C 0.000000 12 C 1.549066 0.000000 13 C 2.538658 1.554581 0.000000 14 H 3.433371 3.437733 2.814301 0.000000 15 H 2.294338 2.814305 3.437726 2.507222 0.000000 16 H 1.092194 2.204817 3.507061 4.311038 2.566840 17 H 2.262927 3.426102 3.960423 4.936679 4.243291 18 H 3.424470 3.960416 3.426107 4.243301 4.936685 19 H 3.693677 3.507061 2.204819 2.566852 4.311045 20 H 3.280906 2.198263 1.096259 2.507721 3.484824 21 H 3.290957 2.197735 1.095214 3.797112 4.502598 22 H 2.165048 1.096259 2.198263 3.484853 2.507744 23 H 2.180237 1.095214 2.197735 4.502603 3.797119 16 17 18 19 20 16 H 0.000000 17 H 2.495816 0.000000 18 H 4.286776 2.538774 0.000000 19 H 4.784731 4.286776 2.495818 0.000000 20 H 4.186853 4.954189 4.314505 2.521017 0.000000 21 H 4.191562 4.311973 3.558657 2.528823 1.758529 22 H 2.521013 4.314501 4.954192 4.186868 2.335405 23 H 2.528823 3.558634 4.311940 4.191548 2.923445 21 22 23 21 H 0.000000 22 H 2.923432 0.000000 23 H 2.335384 1.758529 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): 1.2662514 0.8881437 0.6646154 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 825.6569045223 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= 8.64D-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= 0.000275 0.000000 0.000214 Rot= 1.000000 0.000000 -0.000025 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) = -612.743230747 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0096 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=274641676. 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 9.37D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 6.32D-02 6.64D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 8.91D-04 4.28D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.78D-06 3.40D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.01D-08 1.44D-05. 53 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 9.21D-12 3.30D-07. 12 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 8.26D-15 9.92D-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 0.021272886 -0.004962280 0.021724929 2 6 0.021271440 0.004961810 0.021723665 3 6 0.005392523 0.000191080 0.005379863 4 8 -0.003129074 -0.000000121 -0.009508313 5 6 0.005392717 -0.000191119 0.005380222 6 8 -0.000238161 -0.001668851 -0.001949301 7 8 -0.000237995 0.001668841 -0.001949373 8 6 -0.002231621 -0.000978186 -0.003176593 9 6 -0.002231959 0.000978210 -0.003176926 10 6 -0.021198796 0.005966255 -0.018259416 11 6 -0.021196731 -0.005965700 -0.018257928 12 6 -0.003320791 -0.000192025 -0.000310796 13 6 -0.003320697 0.000192045 -0.000310557 14 1 0.000192953 0.001065164 0.000919855 15 1 0.000192924 -0.001065198 0.000919781 16 1 -0.001044592 -0.000473640 -0.001048090 17 1 0.003002551 0.000359268 0.000211265 18 1 0.003002512 -0.000359240 0.000211224 19 1 -0.001044718 0.000473687 -0.001048190 20 1 0.000949104 0.000021839 -0.000001543 21 1 -0.001211744 -0.000264942 0.001263965 22 1 0.000948972 -0.000021841 -0.000001545 23 1 -0.001211705 0.000264946 0.001263802 ------------------------------------------------------------------- Cartesian Forces: Max 0.021724929 RMS 0.007473703 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 = 0.000006006 at pt 19 Maximum DWI gradient std dev = 0.003076673 at pt 36 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27509 NET REACTION COORDINATE UP TO THIS POINT = 3.85174 # 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 -0.085963 -0.769483 -0.868532 2 6 0 -0.085962 0.769476 -0.868535 3 6 0 -1.395997 1.148115 -0.193231 4 8 0 -1.996062 0.000001 0.323986 5 6 0 -1.396000 -1.148117 -0.193230 6 8 0 -1.861897 2.236488 -0.005332 7 8 0 -1.861907 -2.236488 -0.005332 8 6 0 0.999745 0.670313 1.449755 9 6 0 0.999754 -0.670306 1.449761 10 6 0 1.176172 -1.297358 0.091915 11 6 0 1.176161 1.297356 0.091904 12 6 0 2.466316 0.777166 -0.596190 13 6 0 2.466317 -0.777164 -0.596196 14 1 0 -0.000010 -1.245495 -1.849431 15 1 0 -0.000013 1.245483 -1.849437 16 1 0 1.147414 2.388989 0.123023 17 1 0 0.764725 1.272691 2.323314 18 1 0 0.764741 -1.272680 2.323325 19 1 0 1.147431 -2.388991 0.123039 20 1 0 2.500480 -1.167684 -1.620127 21 1 0 3.347767 -1.169652 -0.078494 22 1 0 2.500499 1.167695 -1.620119 23 1 0 3.347756 1.169651 -0.078468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538959 0.000000 3 C 2.418554 1.521708 0.000000 4 O 2.379640 2.379639 1.394905 0.000000 5 C 1.521707 2.418553 2.296233 1.394906 0.000000 6 O 3.596515 2.459917 1.198718 2.264581 3.421684 7 O 2.459918 3.596515 3.421683 2.264581 1.198718 8 C 2.937044 2.561847 2.944024 3.269792 3.427197 9 C 2.561855 2.937047 3.427200 3.269801 2.944038 10 C 1.671554 2.605235 3.560576 3.435123 2.592228 11 C 2.605229 1.671542 2.592213 3.435111 3.560569 12 C 2.996735 2.566778 3.900953 4.622070 4.334348 13 C 2.566779 2.996729 4.334344 4.622071 3.900958 14 H 1.093681 2.242689 3.228180 3.203002 2.168241 15 H 2.242688 1.093681 2.168241 3.202999 3.228176 16 H 3.532753 2.264338 2.847582 3.953365 4.368077 17 H 3.883558 3.341375 3.319222 3.638543 4.106341 18 H 3.341385 3.883564 4.106348 3.638559 3.319242 19 H 2.264349 3.532759 4.368085 3.953379 2.847601 20 H 2.722709 3.317704 4.751999 5.036066 4.149575 21 H 3.546096 4.021800 5.280957 5.485124 4.745203 22 H 3.317729 2.722726 4.149587 5.036081 4.752020 23 H 4.021799 3.546091 4.745189 5.485111 5.280950 6 7 8 9 10 6 O 0.000000 7 O 4.472976 0.000000 8 C 3.572000 4.330799 0.000000 9 C 4.330797 3.572019 1.340619 0.000000 10 C 4.661265 3.181406 2.397203 1.506009 0.000000 11 C 3.181387 4.661261 1.506009 2.397204 2.594714 12 C 4.605667 5.307046 2.519551 2.903773 2.538033 13 C 5.307038 4.605678 2.903779 2.519556 1.551957 14 H 4.357927 2.801683 3.943914 3.495002 2.270445 15 H 2.801683 4.357923 3.494996 3.943917 3.408562 16 H 3.015906 5.519740 2.176206 3.337862 3.686590 17 H 3.640143 4.963478 1.086830 2.143262 3.428350 18 H 4.963480 3.640172 2.143262 1.086830 2.269158 19 H 5.519746 3.015933 3.337863 2.176207 1.092455 20 H 5.764225 4.772874 3.880028 3.453082 2.168339 21 H 6.224769 5.318289 3.351749 2.845711 2.182011 22 H 4.772877 5.764250 3.453082 3.880031 3.280455 23 H 5.318268 6.224766 2.845691 3.351722 3.291039 11 12 13 14 15 11 C 0.000000 12 C 1.551957 0.000000 13 C 2.538034 1.554330 0.000000 14 H 3.408555 3.427030 2.805833 0.000000 15 H 2.270436 2.805837 3.427024 2.490977 0.000000 16 H 1.092455 2.203348 3.504469 4.291460 2.552409 17 H 2.269158 3.415327 3.952322 4.933343 4.242335 18 H 3.428351 3.952315 3.415333 4.242344 4.933349 19 H 3.686590 3.504469 2.203349 2.552419 4.291466 20 H 3.280442 2.198195 1.096408 2.512187 3.482588 21 H 3.291054 2.198878 1.094996 3.788084 4.491853 22 H 2.168342 1.096408 2.198195 3.482616 2.512209 23 H 2.182009 1.094996 2.198878 4.491857 3.788091 16 17 18 19 20 16 H 0.000000 17 H 2.496769 0.000000 18 H 4.289008 2.545371 0.000000 19 H 4.777980 4.289008 2.496771 0.000000 20 H 4.185605 4.951667 4.309830 2.522094 0.000000 21 H 4.188805 4.290201 3.528651 2.523665 1.759128 22 H 2.522090 4.309826 4.951670 4.185619 2.335379 23 H 2.523665 3.528629 4.290170 4.188791 2.925359 21 22 23 21 H 0.000000 22 H 2.925347 0.000000 23 H 2.339303 1.759129 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): 1.2703059 0.8917300 0.6660569 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 826.9888813040 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= 8.51D-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= 0.000306 0.000000 0.000227 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) = -612.747987884 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0096 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=274641676. 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 9.56D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 6.11D-02 6.45D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 8.66D-04 4.11D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.60D-06 3.04D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 9.80D-09 1.42D-05. 54 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 8.81D-12 3.18D-07. 12 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.77D-15 9.23D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-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 0.017113377 -0.003248537 0.018584717 2 6 0.017112070 0.003248068 0.018583509 3 6 0.005270083 0.000065380 0.005341024 4 8 -0.003323573 -0.000000126 -0.009585343 5 6 0.005270325 -0.000065455 0.005341440 6 8 0.000065770 -0.001644064 -0.001939498 7 8 0.000065930 0.001644024 -0.001939565 8 6 -0.001856270 -0.000585551 -0.003533628 9 6 -0.001856677 0.000585584 -0.003534042 10 6 -0.017139644 0.004427807 -0.014604719 11 6 -0.017137647 -0.004427170 -0.014603260 12 6 -0.003565859 -0.000138930 -0.000227826 13 6 -0.003565880 0.000138957 -0.000227606 14 1 0.000272661 0.000943858 0.000885664 15 1 0.000272629 -0.000943906 0.000885579 16 1 -0.000971601 -0.000363321 -0.000940607 17 1 0.002784996 0.000281798 0.000057476 18 1 0.002784946 -0.000281784 0.000057420 19 1 -0.000971733 0.000363375 -0.000940710 20 1 0.000829735 -0.000007095 0.000031785 21 1 -0.001141654 -0.000191177 0.001138288 22 1 0.000829606 0.000007091 0.000031778 23 1 -0.001141589 0.000191174 0.001138122 ------------------------------------------------------------------- Cartesian Forces: Max 0.018584717 RMS 0.006217218 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 = 0.000006295 at pt 19 Maximum DWI gradient std dev = 0.003956517 at pt 72 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27505 NET REACTION COORDINATE UP TO THIS POINT = 4.12679 # 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 -0.073142 -0.771581 -0.853985 2 6 0 -0.073142 0.771573 -0.853989 3 6 0 -1.391614 1.148105 -0.188737 4 8 0 -1.998302 0.000001 0.317809 5 6 0 -1.391616 -1.148108 -0.188735 6 8 0 -1.861731 2.235460 -0.006557 7 8 0 -1.861741 -2.235460 -0.006557 8 6 0 0.998421 0.669842 1.446538 9 6 0 0.998430 -0.669836 1.446544 10 6 0 1.163259 -1.294235 0.080981 11 6 0 1.163249 1.294233 0.080971 12 6 0 2.463177 0.777067 -0.596320 13 6 0 2.463178 -0.777064 -0.596325 14 1 0 0.002791 -1.236839 -1.841393 15 1 0 0.002789 1.236827 -1.841399 16 1 0 1.138126 2.386077 0.114224 17 1 0 0.791449 1.275958 2.324610 18 1 0 0.791465 -1.275947 2.324621 19 1 0 1.138141 -2.386078 0.114238 20 1 0 2.508168 -1.167984 -1.619836 21 1 0 3.337028 -1.171209 -0.067543 22 1 0 2.508186 1.167995 -1.619827 23 1 0 3.337017 1.171209 -0.067519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543154 0.000000 3 C 2.422007 1.524042 0.000000 4 O 2.382158 2.382157 1.393845 0.000000 5 C 1.524042 2.422005 2.296213 1.393846 0.000000 6 O 3.599928 2.461739 1.198558 2.262995 3.420925 7 O 2.461740 3.599927 3.420924 2.262995 1.198558 8 C 2.918622 2.539886 2.935153 3.271554 3.419260 9 C 2.539892 2.918626 3.419263 3.271563 2.935167 10 C 1.635854 2.582716 3.544735 3.424412 2.573225 11 C 2.582711 1.635845 2.573212 3.424403 3.544730 12 C 2.982887 2.549380 3.893996 4.619984 4.328031 13 C 2.549380 2.982882 4.328027 4.619986 3.894000 14 H 1.094169 2.239297 3.219254 3.193164 2.164145 15 H 2.239297 1.094169 2.164145 3.193161 3.219251 16 H 3.517869 2.238577 2.832656 3.946136 4.356815 17 H 3.878582 3.332478 3.331519 3.665791 4.118103 18 H 3.332486 3.878588 4.118109 3.665806 3.331538 19 H 2.238586 3.517873 4.356823 3.946148 2.832673 20 H 2.721549 3.318369 4.756113 5.042512 4.154126 21 H 3.522422 4.002769 5.268202 5.475944 4.730253 22 H 3.318392 2.721565 4.154137 5.042527 4.756134 23 H 4.002767 3.522418 4.730241 5.475932 5.268197 6 7 8 9 10 6 O 0.000000 7 O 4.470920 0.000000 8 C 3.569751 4.328139 0.000000 9 C 4.328137 3.569770 1.339677 0.000000 10 C 4.649406 3.169258 2.397815 1.510565 0.000000 11 C 3.169239 4.649404 1.510565 2.397816 2.588468 12 C 4.602126 5.303589 2.516004 2.900397 2.537482 13 C 5.303581 4.602137 2.900403 2.516008 1.554348 14 H 4.347405 2.800062 3.929021 3.481855 2.246219 15 H 2.800062 4.347400 3.481851 3.929024 3.383565 16 H 3.006064 5.511115 2.177164 3.336644 3.680547 17 H 3.659829 4.980342 1.086841 2.144750 3.431910 18 H 4.980344 3.659857 2.144750 1.086842 2.274310 19 H 5.511120 3.006089 3.336644 2.177165 1.092638 20 H 5.769066 4.778941 3.880669 3.454005 2.171980 21 H 6.215803 5.306934 3.339310 2.830702 2.182307 22 H 4.778943 5.769090 3.454004 3.880672 3.280876 23 H 5.306914 6.215802 2.830684 3.339285 3.290241 11 12 13 14 15 11 C 0.000000 12 C 1.554348 0.000000 13 C 2.537482 1.554131 0.000000 14 H 3.383559 3.414604 2.795548 0.000000 15 H 2.246213 2.795552 3.414598 2.473666 0.000000 16 H 1.092638 2.202168 3.502299 4.270707 2.536578 17 H 2.274310 3.402264 3.942263 4.928662 4.240183 18 H 3.431911 3.942256 3.402269 4.240189 4.928667 19 H 3.680547 3.502299 2.202169 2.536585 4.270712 20 H 3.280864 2.198371 1.096548 2.516097 3.479818 21 H 3.290254 2.199772 1.094794 3.777298 4.479102 22 H 2.171982 1.096548 2.198371 3.479845 2.516118 23 H 2.182304 1.094794 2.199772 4.479105 3.777305 16 17 18 19 20 16 H 0.000000 17 H 2.497670 0.000000 18 H 4.291439 2.551905 0.000000 19 H 4.772155 4.291439 2.497672 0.000000 20 H 4.185132 4.947589 4.303192 2.523438 0.000000 21 H 4.185987 4.265091 3.494755 2.518740 1.759725 22 H 2.523434 4.303188 4.947591 4.185145 2.335979 23 H 2.518741 3.494735 4.265061 4.185974 2.927200 21 22 23 21 H 0.000000 22 H 2.927189 0.000000 23 H 2.342418 1.759725 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): 1.2746931 0.8955739 0.6675710 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 828.4501130291 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= 8.36D-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= 0.000344 0.000000 0.000244 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) = -612.751810072 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0095 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=274641662. 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 9.52D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 5.93D-02 6.27D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 8.44D-04 3.92D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.47D-06 2.52D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 9.55D-09 1.22D-05. 54 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 8.47D-12 2.97D-07. 12 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.37D-15 9.42D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-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 0.012009649 -0.001503149 0.014438860 2 6 0.012008701 0.001502781 0.014437898 3 6 0.004739249 -0.000070973 0.004953595 4 8 -0.003476896 -0.000000125 -0.009291488 5 6 0.004739514 0.000070866 0.004954041 6 8 0.000443905 -0.001497838 -0.001802710 7 8 0.000444062 0.001497758 -0.001802760 8 6 -0.001248630 -0.000238692 -0.003532925 9 6 -0.001249101 0.000238732 -0.003533394 10 6 -0.012187344 0.002598650 -0.010245000 11 6 -0.012185657 -0.002598023 -0.010243761 12 6 -0.003550846 -0.000057597 -0.000086946 13 6 -0.003550973 0.000057630 -0.000086742 14 1 0.000253487 0.000780387 0.000765469 15 1 0.000253460 -0.000780442 0.000765389 16 1 -0.000819100 -0.000223346 -0.000759034 17 1 0.002429860 0.000160644 -0.000089571 18 1 0.002429797 -0.000160646 -0.000089637 19 1 -0.000819224 0.000223399 -0.000759130 20 1 0.000655096 -0.000034374 0.000067283 21 1 -0.000987036 -0.000095031 0.000936729 22 1 0.000654976 0.000034365 0.000067267 23 1 -0.000986948 0.000095024 0.000936569 ------------------------------------------------------------------- Cartesian Forces: Max 0.014438860 RMS 0.004676715 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 = 0.000006224 at pt 28 Maximum DWI gradient std dev = 0.005806693 at pt 72 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27493 NET REACTION COORDINATE UP TO THIS POINT = 4.40173 # 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 -0.061729 -0.772554 -0.839152 2 6 0 -0.061729 0.772546 -0.839157 3 6 0 -1.386450 1.147912 -0.183201 4 8 0 -2.001616 0.000000 0.309630 5 6 0 -1.386453 -1.147914 -0.183200 6 8 0 -1.861115 2.234245 -0.008060 7 8 0 -1.861124 -2.234244 -0.008060 8 6 0 0.997512 0.669534 1.442291 9 6 0 0.997520 -0.669527 1.442296 10 6 0 1.151495 -1.292158 0.071192 11 6 0 1.151487 1.292157 0.071183 12 6 0 2.459018 0.777038 -0.596291 13 6 0 2.459018 -0.777035 -0.596296 14 1 0 0.005597 -1.227408 -1.832411 15 1 0 0.005594 1.227395 -1.832418 16 1 0 1.128012 2.384113 0.105143 17 1 0 0.822498 1.278861 2.325103 18 1 0 0.822513 -1.278850 2.325113 19 1 0 1.128025 -2.384114 0.105156 20 1 0 2.515957 -1.168763 -1.619035 21 1 0 3.325058 -1.171915 -0.055718 22 1 0 2.515974 1.168773 -1.619027 23 1 0 3.325048 1.171914 -0.055696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545100 0.000000 3 C 2.423499 1.525143 0.000000 4 O 2.383213 2.383211 1.392484 0.000000 5 C 1.525143 2.423497 2.295826 1.392485 0.000000 6 O 3.601298 2.462737 1.198374 2.261087 3.419792 7 O 2.462738 3.601296 3.419791 2.261087 1.198374 8 C 2.899412 2.517461 2.924782 3.275052 3.410077 9 C 2.517465 2.899416 3.410079 3.275060 2.924793 10 C 1.603317 2.561962 3.529847 3.415938 2.554740 11 C 2.561959 1.603312 2.554729 3.415931 3.529843 12 C 2.968902 2.532424 3.885334 4.617547 4.320154 13 C 2.532423 2.968897 4.320150 4.617548 3.885338 14 H 1.094526 2.234033 3.209335 3.181788 2.159634 15 H 2.234033 1.094526 2.159634 3.181785 3.209331 16 H 3.503102 2.214573 2.816710 3.939591 4.345214 17 H 3.873328 3.324267 3.344875 3.697734 4.130409 18 H 3.324273 3.873333 4.130415 3.697747 3.344892 19 H 2.214579 3.503105 4.345220 3.939602 2.816725 20 H 2.722070 3.319843 4.759977 5.049181 4.158228 21 H 3.499082 3.983093 5.253204 5.466289 4.713296 22 H 3.319865 2.722085 4.158238 5.049194 4.759997 23 H 3.983091 3.499081 4.713284 5.466278 5.253199 6 7 8 9 10 6 O 0.000000 7 O 4.468489 0.000000 8 C 3.567014 4.325188 0.000000 9 C 4.325185 3.567033 1.339061 0.000000 10 C 4.638708 3.157481 2.398303 1.513706 0.000000 11 C 3.157464 4.638708 1.513706 2.398304 2.584315 12 C 4.597066 5.298817 2.510653 2.895577 2.537069 13 C 5.298809 4.597077 2.895583 2.510656 1.555799 14 H 4.335425 2.797610 3.912283 3.466821 2.222831 15 H 2.797612 4.335420 3.466819 3.912287 3.359310 16 H 2.995022 5.502452 2.178251 3.336125 3.676503 17 H 3.682145 4.998738 1.086860 2.146205 3.434893 18 H 4.998739 3.682171 2.146205 1.086860 2.277842 19 H 5.502455 2.995045 3.336125 2.178252 1.092736 20 H 5.773601 4.784280 3.880300 3.453497 2.175741 21 H 6.204884 5.294081 3.324520 2.813160 2.180582 22 H 4.784281 5.773623 3.453496 3.880303 3.282502 23 H 5.294063 6.204883 2.813144 3.324496 3.288173 11 12 13 14 15 11 C 0.000000 12 C 1.555798 0.000000 13 C 2.537069 1.554072 0.000000 14 H 3.359307 3.400745 2.783899 0.000000 15 H 2.222828 2.783904 3.400739 2.454803 0.000000 16 H 1.092736 2.201427 3.500921 4.249355 2.520310 17 H 2.277842 3.385937 3.929310 4.922766 4.237329 18 H 3.434894 3.929303 3.385941 4.237334 4.922771 19 H 3.676503 3.500921 2.201427 2.520313 4.249358 20 H 3.282491 2.198951 1.096671 2.520095 3.476928 21 H 3.288185 2.200150 1.094613 3.765439 4.464548 22 H 2.175743 1.096671 2.198952 3.476954 2.520115 23 H 2.180579 1.094613 2.200149 4.464551 3.765447 16 17 18 19 20 16 H 0.000000 17 H 2.498628 0.000000 18 H 4.294053 2.557710 0.000000 19 H 4.768227 4.294053 2.498630 0.000000 20 H 4.185942 4.941143 4.293737 2.525128 0.000000 21 H 4.183087 4.235258 3.455795 2.514410 1.760288 22 H 2.525124 4.293732 4.941144 4.185954 2.337536 23 H 2.514411 3.455778 4.235230 4.183075 2.928724 21 22 23 21 H 0.000000 22 H 2.928714 0.000000 23 H 2.343829 1.760288 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): 1.2794692 0.8997138 0.6691451 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 830.0514789463 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= 8.19D-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= 0.000392 0.000000 0.000273 Rot= 1.000000 0.000000 -0.000045 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) = -612.754528801 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0094 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=274641662. 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 9.36D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 5.79D-02 6.11D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 8.27D-04 3.75D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.36D-06 3.34D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 9.35D-09 1.20D-05. 54 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 8.22D-12 2.67D-07. 12 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.46D-15 9.81D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-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 0.006434580 -0.000066006 0.009470515 2 6 0.006434176 0.000065843 0.009469987 3 6 0.003594120 -0.000203976 0.004035282 4 8 -0.003617375 -0.000000114 -0.008411210 5 6 0.003594348 0.000203859 0.004035694 6 8 0.000878939 -0.001146793 -0.001449813 7 8 0.000879105 0.001146667 -0.001449824 8 6 -0.000337234 0.000048558 -0.002945867 9 6 -0.000337744 -0.000048516 -0.002946322 10 6 -0.006802754 0.000716383 -0.005583274 11 6 -0.006801619 -0.000715894 -0.005582447 12 6 -0.003101197 0.000044161 0.000094706 13 6 -0.003101384 -0.000044130 0.000094906 14 1 0.000123888 0.000563282 0.000559144 15 1 0.000123881 -0.000563328 0.000559091 16 1 -0.000572391 -0.000072718 -0.000496610 17 1 0.001895608 -0.000009070 -0.000215991 18 1 0.001895532 0.000009052 -0.000216056 19 1 -0.000572489 0.000072760 -0.000496684 20 1 0.000419255 -0.000048454 0.000095104 21 1 -0.000724248 0.000008165 0.000642366 22 1 0.000419156 0.000048437 0.000095075 23 1 -0.000724152 -0.000008167 0.000642229 ------------------------------------------------------------------- Cartesian Forces: Max 0.009470515 RMS 0.002991813 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 = 0.000005284 at pt 28 Maximum DWI gradient std dev = 0.010106993 at pt 73 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27452 NET REACTION COORDINATE UP TO THIS POINT = 4.67625 # 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 -0.053328 -0.772064 -0.824422 2 6 0 -0.053329 0.772056 -0.824427 3 6 0 -1.380829 1.147332 -0.176436 4 8 0 -2.007724 0.000000 0.297550 5 6 0 -1.380831 -1.147335 -0.176434 6 8 0 -1.859367 2.233007 -0.009791 7 8 0 -1.859376 -2.233006 -0.009790 8 6 0 0.998317 0.669415 1.436985 9 6 0 0.998324 -0.669408 1.436989 10 6 0 1.142107 -1.292121 0.063722 11 6 0 1.142100 1.292121 0.063715 12 6 0 2.453469 0.777186 -0.595900 13 6 0 2.453469 -0.777183 -0.595904 14 1 0 0.006203 -1.217375 -1.822741 15 1 0 0.006200 1.217361 -1.822749 16 1 0 1.117934 2.384101 0.096969 17 1 0 0.859690 1.280412 2.325113 18 1 0 0.859703 -1.280401 2.325121 19 1 0 1.117946 -2.384101 0.096981 20 1 0 2.522758 -1.170114 -1.617509 21 1 0 3.312583 -1.170946 -0.043898 22 1 0 2.522772 1.170124 -1.617501 23 1 0 3.312576 1.170946 -0.043880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544119 0.000000 3 C 2.422030 1.524133 0.000000 4 O 2.382135 2.382134 1.390694 0.000000 5 C 1.524134 2.422028 2.294667 1.390695 0.000000 6 O 3.599424 2.461663 1.198106 2.258935 3.418110 7 O 2.461664 3.599422 3.418109 2.258934 1.198106 8 C 2.880587 2.496093 2.914082 3.283704 3.400595 9 C 2.496095 2.880590 3.400597 3.283711 2.914091 10 C 1.577442 2.545329 3.517643 3.412578 2.538475 11 C 2.545328 1.577440 2.538466 3.412572 3.517642 12 C 2.955745 2.517198 3.874894 4.615681 4.310637 13 C 2.517196 2.955740 4.310633 4.615681 3.874897 14 H 1.094754 2.226658 3.197814 3.167575 2.153856 15 H 2.226659 1.094754 2.153857 3.167573 3.197811 16 H 3.490299 2.195340 2.801458 3.936230 4.334699 17 H 3.868570 3.318379 3.360861 3.737985 4.143867 18 H 3.318382 3.868574 4.143871 3.737996 3.360875 19 H 2.195343 3.490301 4.334703 3.936239 2.801470 20 H 2.724637 3.322232 4.762903 5.055876 4.161157 21 H 3.478172 3.964070 5.236421 5.458331 4.695345 22 H 3.322252 2.724650 4.161164 5.055888 4.762920 23 H 3.964069 3.478173 4.695336 5.458322 5.236418 6 7 8 9 10 6 O 0.000000 7 O 4.466013 0.000000 8 C 3.564315 4.322455 0.000000 9 C 4.322451 3.564332 1.338823 0.000000 10 C 4.630419 3.146358 2.398781 1.514697 0.000000 11 C 3.146344 4.630420 1.514697 2.398781 2.584242 12 C 4.589498 5.292014 2.502339 2.888376 2.537085 13 C 5.292006 4.589508 2.888382 2.502342 1.555615 14 H 4.321143 2.792612 3.894878 3.451146 2.203317 15 H 2.792614 4.321137 3.451145 3.894881 3.338646 16 H 2.983044 5.494857 2.179472 3.336746 3.676451 17 H 3.708435 5.018885 1.086880 2.147041 3.436798 18 H 5.018884 3.708459 2.147041 1.086880 2.278995 19 H 5.494859 2.983065 3.336746 2.179472 1.092753 20 H 5.776592 4.787233 3.877849 3.450299 2.178903 21 H 6.191699 5.279991 3.306928 2.792913 2.176519 22 H 4.787233 5.776613 3.450298 3.877851 3.285635 23 H 5.279975 6.191700 2.792899 3.306907 3.284694 11 12 13 14 15 11 C 0.000000 12 C 1.555615 0.000000 13 C 2.537085 1.554368 0.000000 14 H 3.338645 3.387111 2.772726 0.000000 15 H 2.203317 2.772731 3.387104 2.434736 0.000000 16 H 1.092753 2.201340 3.501062 4.229877 2.506502 17 H 2.278995 3.365366 3.912310 4.916510 4.235231 18 H 3.436798 3.912303 3.365369 4.235233 4.916514 19 H 3.676452 3.501062 2.201340 2.506503 4.229878 20 H 3.285625 2.200105 1.096755 2.525352 3.474942 21 H 3.284704 2.199546 1.094458 3.754809 4.449775 22 H 2.178904 1.096755 2.200106 3.474967 2.525370 23 H 2.176516 1.094458 2.199546 4.449778 3.754817 16 17 18 19 20 16 H 0.000000 17 H 2.499889 0.000000 18 H 4.296501 2.560813 0.000000 19 H 4.768201 4.296501 2.499890 0.000000 20 H 4.188724 4.931039 4.280449 2.527199 0.000000 21 H 4.180274 4.199769 3.411870 2.511578 1.760703 22 H 2.527195 4.280445 4.931039 4.188735 2.340238 23 H 2.511580 3.411856 4.199744 4.180263 2.929281 21 22 23 21 H 0.000000 22 H 2.929273 0.000000 23 H 2.341892 1.760703 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): 1.2844067 0.9039210 0.6705929 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 831.6972067467 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= 8.02D-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= 0.000443 0.000000 0.000320 Rot= 1.000000 0.000000 -0.000078 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) = -612.756114111 A.U. after 12 cycles NFock= 12 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=274641662. 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 9.16D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 5.72D-02 6.01D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 8.16D-04 3.62D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.29D-06 3.44D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 9.20D-09 1.20D-05. 54 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 8.08D-12 2.69D-07. 12 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.61D-15 9.48D-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 0.001711473 0.000495137 0.004456212 2 6 0.001711543 -0.000495074 0.004456157 3 6 0.001657610 -0.000252815 0.002365720 4 8 -0.003752040 -0.000000084 -0.006650238 5 6 0.001657715 0.000252733 0.002365979 6 8 0.001227726 -0.000455560 -0.000728103 7 8 0.001227923 0.000455404 -0.000728046 8 6 0.000840823 0.000237262 -0.001498982 9 6 0.000840351 -0.000237227 -0.001499304 10 6 -0.002196697 -0.000575627 -0.001622353 11 6 -0.002196174 0.000575873 -0.001621986 12 6 -0.002001541 0.000119416 0.000179251 13 6 -0.002001687 -0.000119409 0.000179462 14 1 -0.000050046 0.000289610 0.000304923 15 1 -0.000050027 -0.000289620 0.000304914 16 1 -0.000258651 0.000035025 -0.000191703 17 1 0.001158854 -0.000190860 -0.000297527 18 1 0.001158774 0.000190832 -0.000297565 19 1 -0.000258704 -0.000035003 -0.000191740 20 1 0.000148297 -0.000029069 0.000086153 21 1 -0.000361917 0.000064932 0.000271379 22 1 0.000148234 0.000029046 0.000086109 23 1 -0.000361839 -0.000064923 0.000271287 ------------------------------------------------------------------- Cartesian Forces: Max 0.006650238 RMS 0.001519719 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 = 0.000002897 at pt 33 Maximum DWI gradient std dev = 0.021552274 at pt 49 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27262 NET REACTION COORDINATE UP TO THIS POINT = 4.94887 # 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 -0.050597 -0.770778 -0.812160 2 6 0 -0.050598 0.770771 -0.812165 3 6 0 -1.378118 1.146480 -0.170852 4 8 0 -2.021067 0.000000 0.278874 5 6 0 -1.378120 -1.146483 -0.170849 6 8 0 -1.855330 2.233248 -0.010284 7 8 0 -1.855338 -2.233249 -0.010284 8 6 0 1.004812 0.669483 1.433345 9 6 0 1.004817 -0.669477 1.433349 10 6 0 1.137545 -1.294590 0.061125 11 6 0 1.137541 1.294591 0.061119 12 6 0 2.447763 0.777601 -0.595598 13 6 0 2.447762 -0.777597 -0.595602 14 1 0 0.002287 -1.209770 -1.813799 15 1 0 0.002285 1.209756 -1.813807 16 1 0 1.111570 2.386528 0.093493 17 1 0 0.898571 1.279344 2.326461 18 1 0 0.898581 -1.279334 2.326468 19 1 0 1.111580 -2.386527 0.093503 20 1 0 2.524653 -1.171064 -1.616448 21 1 0 3.304037 -1.168712 -0.037580 22 1 0 2.524664 1.171072 -1.616442 23 1 0 3.304032 1.168711 -0.037565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541549 0.000000 3 C 2.418567 1.521430 0.000000 4 O 2.380589 2.380589 1.389264 0.000000 5 C 1.521430 2.418566 2.292962 1.389264 0.000000 6 O 3.595030 2.457420 1.197739 2.257981 3.417030 7 O 2.457420 3.595029 3.417029 2.257981 1.197739 8 C 2.868891 2.483237 2.911929 3.307107 3.398461 9 C 2.483237 2.868892 3.398461 3.307111 2.911936 10 C 1.564828 2.537722 3.513004 3.420557 2.530676 11 C 2.537723 1.564827 2.530669 3.420553 3.513004 12 C 2.947232 2.507739 3.867020 4.619503 4.303474 13 C 2.507737 2.947227 4.303469 4.619503 3.867023 14 H 1.094893 2.220047 3.186958 3.152267 2.146814 15 H 2.220047 1.094893 2.146815 3.152265 3.186956 16 H 3.484167 2.186669 2.793948 3.942499 4.330196 17 H 3.867152 3.318214 3.381943 3.788618 4.159870 18 H 3.318215 3.867154 4.159872 3.788625 3.381953 19 H 2.186670 3.484168 4.330199 3.942506 2.793958 20 H 2.727457 3.324080 4.763652 5.062332 4.161970 21 H 3.465818 3.951601 5.224983 5.461022 4.684106 22 H 3.324097 2.727468 4.161976 5.062342 4.763667 23 H 3.951601 3.465819 4.684099 5.461016 5.224982 6 7 8 9 10 6 O 0.000000 7 O 4.466497 0.000000 8 C 3.565086 4.323237 0.000000 9 C 4.323232 3.565101 1.338960 0.000000 10 C 4.626883 3.137440 2.399623 1.513731 0.000000 11 C 3.137428 4.626886 1.513731 2.399623 2.589181 12 C 4.580187 5.284362 2.492070 2.879714 2.538096 13 C 5.284354 4.580196 2.879718 2.492072 1.554105 14 H 4.307874 2.784052 3.883374 3.441068 2.193478 15 H 2.784055 4.307870 3.441068 3.883375 3.328053 16 H 2.972669 5.491416 2.180561 3.338529 3.681352 17 H 3.735544 5.038125 1.086680 2.146356 3.437149 18 H 5.038122 3.735563 2.146356 1.086680 2.277963 19 H 5.491417 2.972687 3.338529 2.180561 1.092726 20 H 5.775236 4.784592 3.872825 3.444235 2.180270 21 H 6.180060 5.268125 3.290748 2.774758 2.172389 22 H 4.784591 5.775255 3.444234 3.872826 3.289045 23 H 5.268111 6.180063 2.774747 3.290732 3.281959 11 12 13 14 15 11 C 0.000000 12 C 1.554104 0.000000 13 C 2.538095 1.555198 0.000000 14 H 3.328054 3.378462 2.766067 0.000000 15 H 2.193479 2.766072 3.378455 2.419526 0.000000 16 H 1.092726 2.202023 3.503134 4.219198 2.500619 17 H 2.277963 3.345172 3.894799 4.913326 4.236743 18 H 3.437149 3.894793 3.345175 4.236743 4.913328 19 H 3.681352 3.503135 2.202023 2.500618 4.219197 20 H 3.289037 2.201213 1.096748 2.530371 3.474132 21 H 3.281967 2.198345 1.094333 3.749426 4.440007 22 H 2.180271 1.096748 2.201213 3.474154 2.530385 23 H 2.172388 1.094333 2.198345 4.440011 3.749433 16 17 18 19 20 16 H 0.000000 17 H 2.501474 0.000000 18 H 4.297684 2.558678 0.000000 19 H 4.773055 4.297684 2.501474 0.000000 20 H 4.192512 4.918859 4.266429 2.529439 0.000000 21 H 4.178973 4.167485 3.374489 2.511399 1.760759 22 H 2.529436 4.266426 4.918859 4.192521 2.342135 23 H 2.511402 3.374478 4.167466 4.178965 2.928285 21 22 23 21 H 0.000000 22 H 2.928278 0.000000 23 H 2.337423 1.760759 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): 1.2874324 0.9062387 0.6708902 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 832.6726065238 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= 7.95D-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= 0.000444 0.000000 0.000326 Rot= 1.000000 0.000000 -0.000143 0.000000 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) = -612.756858241 A.U. after 12 cycles NFock= 12 Conv=0.41D-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=274641662. 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 9.01D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 5.77D-02 6.02D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 8.14D-04 3.57D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.23D-06 3.38D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 9.13D-09 1.20D-05. 54 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 8.06D-12 2.75D-07. 11 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.76D-15 9.92D-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 -0.000047610 0.000193624 0.001477197 2 6 -0.000047506 -0.000193488 0.001477319 3 6 -0.000183819 -0.000080171 0.000517345 4 8 -0.003466761 -0.000000040 -0.004576667 5 6 -0.000183806 0.000080160 0.000517375 6 8 0.001023949 0.000348181 0.000252788 7 8 0.001024176 -0.000348289 0.000252901 8 6 0.001533958 0.000195112 0.000120381 9 6 0.001533648 -0.000195102 0.000120249 10 6 -0.000214169 -0.000425920 0.000113255 11 6 -0.000213948 0.000425985 0.000113387 12 6 -0.000671025 0.000076591 -0.000106158 13 6 -0.000671059 -0.000076629 -0.000105962 14 1 -0.000059463 0.000074208 0.000121865 15 1 -0.000059449 -0.000074188 0.000121876 16 1 -0.000043570 0.000029822 -0.000005776 17 1 0.000485561 -0.000182866 -0.000213132 18 1 0.000485505 0.000182834 -0.000213125 19 1 -0.000043596 -0.000029816 -0.000005789 20 1 -0.000021713 0.000001520 0.000007324 21 1 -0.000068795 0.000023132 0.000003059 22 1 -0.000021750 -0.000001542 0.000007284 23 1 -0.000068758 -0.000023119 0.000003007 ------------------------------------------------------------------- Cartesian Forces: Max 0.004576667 RMS 0.000828928 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 = 0.000000216 at pt 18 Maximum DWI gradient std dev = 0.040390153 at pt 36 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26482 NET REACTION COORDINATE UP TO THIS POINT = 5.21369 # 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 -0.051082 -0.770126 -0.804347 2 6 0 -0.051083 0.770120 -0.804352 3 6 0 -1.380681 1.146574 -0.170273 4 8 0 -2.038732 0.000000 0.257133 5 6 0 -1.380683 -1.146577 -0.170270 6 8 0 -1.851257 2.235738 -0.007323 7 8 0 -1.851264 -2.235738 -0.007322 8 6 0 1.015634 0.669557 1.434945 9 6 0 1.015638 -0.669550 1.434947 10 6 0 1.137341 -1.295991 0.062886 11 6 0 1.137338 1.295992 0.062881 12 6 0 2.444935 0.777902 -0.597371 13 6 0 2.444935 -0.777900 -0.597374 14 1 0 0.000180 -1.206678 -1.807277 15 1 0 0.000179 1.206667 -1.807283 16 1 0 1.110691 2.387896 0.095172 17 1 0 0.926034 1.278408 2.330147 18 1 0 0.926040 -1.278398 2.330153 19 1 0 1.110698 -2.387895 0.095182 20 1 0 2.520685 -1.171031 -1.618417 21 1 0 3.302562 -1.168009 -0.040807 22 1 0 2.520694 1.171036 -1.618413 23 1 0 3.302558 1.168009 -0.040796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540247 0.000000 3 C 2.417359 1.520397 0.000000 4 O 2.381300 2.381299 1.389367 0.000000 5 C 1.520397 2.417359 2.293151 1.389367 0.000000 6 O 3.593201 2.454367 1.197611 2.259117 3.418778 7 O 2.454368 3.593201 3.418778 2.259116 1.197611 8 C 2.867926 2.482427 2.923456 3.341362 3.408430 9 C 2.482428 2.867927 3.408428 3.341365 2.923462 10 C 1.562363 2.536389 3.515811 3.435806 2.533206 11 C 2.536390 1.562362 2.533201 3.435804 3.515811 12 C 2.944374 2.504597 3.866998 4.630182 4.303649 13 C 2.504596 2.944369 4.303644 4.630181 3.867000 14 H 1.095022 2.217255 3.181879 3.142455 2.142472 15 H 2.217255 1.095022 2.142473 3.142454 3.181878 16 H 3.483096 2.185420 2.796118 3.955647 4.332424 17 H 3.869923 3.322378 3.404470 3.836867 4.177748 18 H 3.322378 3.869924 4.177748 3.836871 3.404477 19 H 2.185420 3.483096 4.332426 3.955652 2.796125 20 H 2.727164 3.323365 4.763305 5.067276 4.161538 21 H 3.462403 3.947946 5.225593 5.475621 4.685083 22 H 3.323379 2.727172 4.161543 5.067284 4.763317 23 H 3.947947 3.462403 4.685078 5.475617 5.225593 6 7 8 9 10 6 O 0.000000 7 O 4.471476 0.000000 8 C 3.571012 4.328970 0.000000 9 C 4.328964 3.571024 1.339107 0.000000 10 C 4.627068 3.133658 2.400153 1.513206 0.000000 11 C 3.133648 4.627071 1.513206 2.400153 2.591983 12 C 4.575009 5.280863 2.486956 2.875470 2.539050 13 C 5.280855 4.575016 2.875473 2.486958 1.553758 14 H 4.303241 2.779684 3.881160 3.439721 2.190576 15 H 2.779687 4.303238 3.439721 3.881160 3.324751 16 H 2.967624 5.491965 2.180990 3.339463 3.684125 17 H 3.754143 5.052362 1.086331 2.145682 3.436954 18 H 5.052358 3.754158 2.145682 1.086331 2.277159 19 H 5.491964 2.967639 3.339463 2.180990 1.092706 20 H 5.771964 4.779452 3.869878 3.440885 2.180834 21 H 6.176444 5.263372 3.283980 2.767008 2.171477 22 H 4.779451 5.771979 3.440884 3.869879 3.290389 23 H 5.263361 6.176447 2.766999 3.283969 3.281800 11 12 13 14 15 11 C 0.000000 12 C 1.553757 0.000000 13 C 2.539049 1.555802 0.000000 14 H 3.324752 3.373316 2.761257 0.000000 15 H 2.190576 2.761260 3.373309 2.413345 0.000000 16 H 1.092706 2.202704 3.504581 4.215864 2.499575 17 H 2.277160 3.335856 3.886623 4.914380 4.240364 18 H 3.436954 3.886620 3.335858 4.240363 4.914381 19 H 3.684125 3.504582 2.202704 2.499575 4.215863 20 H 3.290382 2.201503 1.096732 2.527822 3.470168 21 H 3.281805 2.198149 1.094292 3.745348 4.434552 22 H 2.180834 1.096732 2.201503 3.470185 2.527833 23 H 2.171476 1.094292 2.198149 4.434557 3.745354 16 17 18 19 20 16 H 0.000000 17 H 2.502034 0.000000 18 H 4.297784 2.556805 0.000000 19 H 4.775791 4.297784 2.502034 0.000000 20 H 4.194095 4.912619 4.259768 2.530858 0.000000 21 H 4.179384 4.153825 3.358793 2.512146 1.760737 22 H 2.530856 4.259766 4.912619 4.194102 2.342067 23 H 2.512149 3.358784 4.153811 4.179377 2.927682 21 22 23 21 H 0.000000 22 H 2.927677 0.000000 23 H 2.336018 1.760737 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): 1.2870361 0.9050625 0.6695933 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 832.4774716130 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= 8.00D-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= 0.000386 0.000000 0.000186 Rot= 1.000000 0.000000 -0.000171 0.000000 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) = -612.757298617 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=274641662. 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 9.00D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 5.87D-02 6.07D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 8.15D-04 3.55D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.19D-06 3.32D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 9.04D-09 1.21D-05. 54 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 8.14D-12 2.75D-07. 11 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.90D-15 9.80D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 -0.000076129 0.000058915 0.000827516 2 6 -0.000076100 -0.000058795 0.000827607 3 6 -0.000498791 0.000064421 -0.000060730 4 8 -0.002670868 -0.000000019 -0.003651243 5 6 -0.000498769 -0.000064407 -0.000060761 6 8 0.000553544 0.000375584 0.000671194 7 8 0.000553771 -0.000375614 0.000671280 8 6 0.001312221 0.000045308 0.000417576 9 6 0.001312057 -0.000045329 0.000417526 10 6 0.000090592 -0.000072652 0.000328228 11 6 0.000090721 0.000072670 0.000328293 12 6 -0.000233448 0.000023386 -0.000326674 13 6 -0.000233443 -0.000023454 -0.000326519 14 1 -0.000005879 0.000023037 0.000061158 15 1 -0.000005876 -0.000023017 0.000061168 16 1 0.000005614 0.000005578 0.000026350 17 1 0.000241457 -0.000044508 -0.000027357 18 1 0.000241429 0.000044492 -0.000027352 19 1 0.000005596 -0.000005576 0.000026342 20 1 -0.000054882 0.000000749 -0.000031188 21 1 0.000001041 0.000002121 -0.000060582 22 1 -0.000054909 -0.000000773 -0.000031208 23 1 0.000001052 -0.000002117 -0.000060625 ------------------------------------------------------------------- Cartesian Forces: Max 0.003651243 RMS 0.000644628 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 = 0.000000068 at pt 46 Maximum DWI gradient std dev = 0.017160369 at pt 35 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27198 NET REACTION COORDINATE UP TO THIS POINT = 5.48568 # 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 -0.051360 -0.769844 -0.797693 2 6 0 -0.051360 0.769838 -0.797696 3 6 0 -1.384335 1.147172 -0.171556 4 8 0 -2.055875 0.000000 0.233880 5 6 0 -1.384336 -1.147174 -0.171554 6 8 0 -1.848580 2.238080 -0.002201 7 8 0 -1.848585 -2.238081 -0.002199 8 6 0 1.026419 0.669584 1.438398 9 6 0 1.026421 -0.669578 1.438401 10 6 0 1.138553 -1.296340 0.065804 11 6 0 1.138551 1.296341 0.065799 12 6 0 2.443247 0.778045 -0.600641 13 6 0 2.443247 -0.778043 -0.600642 14 1 0 0.000710 -1.204648 -1.801512 15 1 0 0.000709 1.204638 -1.801518 16 1 0 1.111863 2.388229 0.098269 17 1 0 0.947249 1.278321 2.334576 18 1 0 0.947254 -1.278312 2.334581 19 1 0 1.111869 -2.388228 0.098278 20 1 0 2.514392 -1.170965 -1.622110 21 1 0 3.303542 -1.167943 -0.048083 22 1 0 2.514399 1.170968 -1.622108 23 1 0 3.303540 1.167944 -0.048076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539682 0.000000 3 C 2.417399 1.520281 0.000000 4 O 2.382201 2.382200 1.389730 0.000000 5 C 1.520281 2.417399 2.294346 1.389730 0.000000 6 O 3.593106 2.453272 1.197616 2.260024 3.421133 7 O 2.453273 3.593106 3.421132 2.260024 1.197616 8 C 2.869436 2.484307 2.937989 3.376350 3.421154 9 C 2.484307 2.869436 3.421153 3.376352 2.937993 10 C 1.561640 2.535867 3.520235 3.451538 2.538417 11 C 2.535868 1.561640 2.538413 3.451537 3.520236 12 C 2.942424 2.502392 3.869206 4.641538 4.305924 13 C 2.502391 2.942420 4.305920 4.641538 3.869208 14 H 1.095180 2.215616 3.179019 3.134253 2.139725 15 H 2.215616 1.095180 2.139725 3.134252 3.179018 16 H 3.482708 2.185184 2.800720 3.969457 4.336230 17 H 3.873410 3.326696 3.425520 3.881467 4.195236 18 H 3.326696 3.873411 4.195235 3.881469 3.425525 19 H 2.185185 3.482708 4.336231 3.969461 2.800726 20 H 2.724637 3.321063 4.762136 5.069832 4.159899 21 H 3.460602 3.946174 5.229837 5.492444 4.689550 22 H 3.321073 2.724643 4.159902 5.069838 4.762145 23 H 3.946175 3.460603 4.689547 5.492442 5.229838 6 7 8 9 10 6 O 0.000000 7 O 4.476161 0.000000 8 C 3.577866 4.335376 0.000000 9 C 4.335370 3.577875 1.339162 0.000000 10 C 4.628143 3.132810 2.400301 1.513085 0.000000 11 C 3.132802 4.628146 1.513085 2.400301 2.592680 12 C 4.572703 5.279676 2.485326 2.874143 2.539576 13 C 5.279669 4.572709 2.874145 2.485328 1.554029 14 H 4.302298 2.779461 3.880959 3.440264 2.188598 15 H 2.779463 4.302296 3.440265 3.880959 3.322118 16 H 2.965950 5.493368 2.181052 3.339676 3.684808 17 H 3.768066 5.063822 1.086261 2.145625 3.436976 18 H 5.063817 3.768078 2.145625 1.086261 2.276899 19 H 5.493366 2.965962 3.339676 2.181052 1.092697 20 H 5.768987 4.774769 3.868901 3.439792 2.181216 21 H 6.176363 5.262292 3.281985 2.764649 2.171781 22 H 4.774767 5.768999 3.439792 3.868902 3.290836 23 H 5.262284 6.176366 2.764643 3.281977 3.282199 11 12 13 14 15 11 C 0.000000 12 C 1.554029 0.000000 13 C 2.539575 1.556088 0.000000 14 H 3.322119 3.367366 2.755008 0.000000 15 H 2.188599 2.755010 3.367361 2.409286 0.000000 16 H 1.092697 2.203123 3.505187 4.213383 2.498948 17 H 2.276899 3.332234 3.883574 4.916126 4.243659 18 H 3.436975 3.883572 3.332236 4.243658 4.916126 19 H 3.684808 3.505188 2.203123 2.498948 4.213382 20 H 3.290831 2.201613 1.096743 2.520301 3.463276 21 H 3.282202 2.198249 1.094281 3.739594 4.428587 22 H 2.181216 1.096743 2.201613 3.463289 2.520309 23 H 2.171780 1.094281 2.198249 4.428590 3.739598 16 17 18 19 20 16 H 0.000000 17 H 2.502011 0.000000 18 H 4.297872 2.556633 0.000000 19 H 4.776456 4.297872 2.502011 0.000000 20 H 4.194598 4.910224 4.257094 2.531508 0.000000 21 H 4.179861 4.148902 3.352814 2.512757 1.760775 22 H 2.531507 4.257092 4.910224 4.194603 2.341933 23 H 2.512759 3.352808 4.148892 4.179856 2.927598 21 22 23 21 H 0.000000 22 H 2.927594 0.000000 23 H 2.335887 1.760775 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): 1.2859508 0.9027697 0.6679627 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 831.9833096098 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= 8.08D-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= 0.000358 0.000000 0.000102 Rot= 1.000000 0.000000 -0.000181 0.000000 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) = -612.757647178 A.U. after 11 cycles NFock= 11 Conv=0.96D-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=274641662. 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 9.02D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 5.96D-02 6.12D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 8.16D-04 3.59D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.12D-06 3.22D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 8.91D-09 1.23D-05. 54 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 8.28D-12 2.76D-07. 11 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 8.04D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 9.99D-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 -0.000022759 0.000026477 0.000614669 2 6 -0.000022753 -0.000026381 0.000614727 3 6 -0.000410703 0.000079559 -0.000104288 4 8 -0.001942802 -0.000000010 -0.003031966 5 6 -0.000410673 -0.000079539 -0.000104311 6 8 0.000296729 0.000177865 0.000706537 7 8 0.000296925 -0.000177861 0.000706589 8 6 0.000976327 0.000015118 0.000357112 9 6 0.000976241 -0.000015145 0.000357089 10 6 0.000146857 -0.000018786 0.000296864 11 6 0.000146935 0.000018788 0.000296899 12 6 -0.000138579 0.000014320 -0.000337117 13 6 -0.000138566 -0.000014391 -0.000337004 14 1 0.000005090 0.000015098 0.000045330 15 1 0.000005091 -0.000015084 0.000045336 16 1 0.000013368 0.000001536 0.000025333 17 1 0.000153838 -0.000015752 0.000004872 18 1 0.000153824 0.000015744 0.000004874 19 1 0.000013354 -0.000001536 0.000025328 20 1 -0.000053689 0.000001962 -0.000026107 21 1 0.000004827 0.000001587 -0.000067309 22 1 -0.000053709 -0.000001983 -0.000026116 23 1 0.000004828 -0.000001588 -0.000067342 ------------------------------------------------------------------- Cartesian Forces: Max 0.003031966 RMS 0.000511512 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 = 0.000000019 at pt 75 Maximum DWI gradient std dev = 0.011102292 at pt 36 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27483 NET REACTION COORDINATE UP TO THIS POINT = 5.76050 # 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 -0.051268 -0.769718 -0.791245 2 6 0 -0.051268 0.769713 -0.791248 3 6 0 -1.387871 1.147761 -0.173111 4 8 0 -2.072121 0.000000 0.209502 5 6 0 -1.387872 -1.147763 -0.173108 6 8 0 -1.846747 2.239705 0.004128 7 8 0 -1.846751 -2.239705 0.004130 8 6 0 1.036605 0.669600 1.442006 9 6 0 1.036607 -0.669595 1.442009 10 6 0 1.140273 -1.296543 0.068883 11 6 0 1.140271 1.296544 0.068878 12 6 0 2.441808 0.778147 -0.604443 13 6 0 2.441807 -0.778146 -0.604443 14 1 0 0.001985 -1.202757 -1.795941 15 1 0 0.001984 1.202749 -1.795946 16 1 0 1.113752 2.388422 0.101607 17 1 0 0.965679 1.278359 2.338844 18 1 0 0.965682 -1.278350 2.338849 19 1 0 1.113756 -2.388421 0.101615 20 1 0 2.507388 -1.170907 -1.626352 21 1 0 3.305163 -1.167956 -0.056647 22 1 0 2.507392 1.170907 -1.626352 23 1 0 3.305161 1.167957 -0.056644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539431 0.000000 3 C 2.417711 1.520369 0.000000 4 O 2.382815 2.382815 1.389945 0.000000 5 C 1.520369 2.417711 2.295524 1.389945 0.000000 6 O 3.593464 2.453006 1.197631 2.260365 3.422998 7 O 2.453007 3.593464 3.422998 2.260365 1.197631 8 C 2.870978 2.486144 2.952173 3.410515 3.433584 9 C 2.486145 2.870978 3.433582 3.410516 2.952177 10 C 1.561132 2.535549 3.524868 3.467026 2.544054 11 C 2.535550 1.561132 2.544052 3.467025 3.524869 12 C 2.940443 2.500078 3.871576 4.652265 4.308321 13 C 2.500078 2.940440 4.308318 4.652264 3.871578 14 H 1.095342 2.214246 3.176510 3.125755 2.137362 15 H 2.214246 1.095342 2.137362 3.125754 3.176509 16 H 3.482571 2.185104 2.805856 3.983213 4.340300 17 H 3.876371 3.330222 3.444731 3.923841 4.211316 18 H 3.330222 3.876371 4.211314 3.923843 3.444735 19 H 2.185104 3.482571 4.340300 3.983216 2.805860 20 H 2.721227 3.318151 4.760375 5.070826 4.157584 21 H 3.458880 3.944595 5.234566 5.509096 4.694523 22 H 3.318157 2.721230 4.157586 5.070830 4.760382 23 H 3.944596 3.458881 4.694521 5.509094 5.234567 6 7 8 9 10 6 O 0.000000 7 O 4.479410 0.000000 8 C 3.584193 4.341116 0.000000 9 C 4.341111 3.584200 1.339195 0.000000 10 C 4.629420 3.133059 2.400403 1.513039 0.000000 11 C 3.133053 4.629422 1.513039 2.400403 2.593087 12 C 4.571456 5.279159 2.484820 2.873762 2.540019 13 C 5.279155 4.571460 2.873763 2.484821 1.554380 14 H 4.302162 2.780889 3.880781 3.440788 2.186792 15 H 2.780890 4.302160 3.440788 3.880781 3.319600 16 H 2.965834 5.494874 2.181049 3.339775 3.685206 17 H 3.779527 5.073207 1.086249 2.145662 3.437052 18 H 5.073202 3.779536 2.145662 1.086249 2.276743 19 H 5.494873 2.965842 3.339775 2.181049 1.092691 20 H 5.766214 4.770673 3.868525 3.439382 2.181423 21 H 6.177217 5.262561 3.281604 2.764178 2.172335 22 H 4.770672 5.766221 3.439381 3.868526 3.291071 23 H 5.262555 6.177220 2.764174 3.281599 3.282721 11 12 13 14 15 11 C 0.000000 12 C 1.554379 0.000000 13 C 2.540019 1.556292 0.000000 14 H 3.319601 3.361008 2.748216 0.000000 15 H 2.186793 2.748218 3.361005 2.405505 0.000000 16 H 1.092691 2.203458 3.505623 4.211090 2.498510 17 H 2.276743 3.330482 3.882152 4.917427 4.246282 18 H 3.437052 3.882151 3.330483 4.246282 4.917427 19 H 3.685206 3.505623 2.203458 2.498510 4.211089 20 H 3.291068 2.201683 1.096750 2.511338 3.455437 21 H 3.282723 2.198358 1.094265 3.733274 4.422260 22 H 2.181424 1.096750 2.201683 3.455446 2.511343 23 H 2.172335 1.094265 2.198358 4.422263 3.733277 16 17 18 19 20 16 H 0.000000 17 H 2.501879 0.000000 18 H 4.297953 2.556709 0.000000 19 H 4.776844 4.297953 2.501879 0.000000 20 H 4.194864 4.909027 4.255727 2.531881 0.000000 21 H 4.180329 4.146808 3.350188 2.513333 1.760803 22 H 2.531880 4.255726 4.909027 4.194867 2.341814 23 H 2.513335 3.350183 4.146802 4.180326 2.927577 21 22 23 21 H 0.000000 22 H 2.927575 0.000000 23 H 2.335913 1.760803 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): 1.2850517 0.9002846 0.6663680 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 831.4773487920 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= 0.000331 0.000000 0.000067 Rot= 1.000000 0.000000 -0.000193 0.000000 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) = -612.757917798 A.U. after 11 cycles NFock= 11 Conv=0.92D-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=274641662. 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 9.04D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 6.04D-02 6.16D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 8.15D-04 3.64D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.05D-06 3.09D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 8.75D-09 1.25D-05. 54 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 8.43D-12 2.74D-07. 11 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 8.18D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 -0.000006875 0.000015307 0.000450400 2 6 -0.000006875 -0.000015238 0.000450437 3 6 -0.000315285 0.000060799 -0.000069835 4 8 -0.001336622 -0.000000006 -0.002373671 5 6 -0.000315259 -0.000060783 -0.000069849 6 8 0.000178829 0.000046604 0.000619448 7 8 0.000178977 -0.000046590 0.000619481 8 6 0.000692796 0.000007995 0.000253835 9 6 0.000692748 -0.000008017 0.000253823 10 6 0.000131154 -0.000011558 0.000219332 11 6 0.000131204 0.000011556 0.000219352 12 6 -0.000091297 0.000011914 -0.000270936 13 6 -0.000091287 -0.000011971 -0.000270862 14 1 0.000004135 0.000011219 0.000033634 15 1 0.000004135 -0.000011209 0.000033638 16 1 0.000012551 0.000000942 0.000018869 17 1 0.000102536 -0.000009648 0.000004782 18 1 0.000102528 0.000009643 0.000004783 19 1 0.000012541 -0.000000942 0.000018866 20 1 -0.000041821 0.000002613 -0.000016865 21 1 0.000001513 0.000002120 -0.000055886 22 1 -0.000041835 -0.000002629 -0.000016869 23 1 0.000001511 -0.000002122 -0.000055909 ------------------------------------------------------------------- Cartesian Forces: Max 0.002373671 RMS 0.000386317 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 = 0.000000042 at pt 96 Maximum DWI gradient std dev = 0.013194953 at pt 48 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27506 NET REACTION COORDINATE UP TO THIS POINT = 6.03556 # 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 -0.051046 -0.769664 -0.785038 2 6 0 -0.051047 0.769661 -0.785041 3 6 0 -1.391229 1.148246 -0.174640 4 8 0 -2.087609 0.000000 0.184399 5 6 0 -1.391229 -1.148247 -0.174638 6 8 0 -1.845257 2.240752 0.011466 7 8 0 -1.845260 -2.240752 0.011468 8 6 0 1.046254 0.669612 1.445359 9 6 0 1.046255 -0.669607 1.445361 10 6 0 1.142139 -1.296739 0.071786 11 6 0 1.142138 1.296740 0.071782 12 6 0 2.440499 0.778235 -0.608368 13 6 0 2.440498 -0.778235 -0.608366 14 1 0 0.003299 -1.200913 -1.790623 15 1 0 0.003298 1.200906 -1.790627 16 1 0 1.115870 2.388611 0.104796 17 1 0 0.982510 1.278396 2.342716 18 1 0 0.982511 -1.278388 2.342720 19 1 0 1.115873 -2.388611 0.104804 20 1 0 2.500449 -1.170848 -1.630682 21 1 0 3.306902 -1.167977 -0.065396 22 1 0 2.500451 1.170846 -1.630683 23 1 0 3.306901 1.167978 -0.065396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539325 0.000000 3 C 2.418068 1.520527 0.000000 4 O 2.383229 2.383228 1.390080 0.000000 5 C 1.520528 2.418068 2.296493 1.390080 0.000000 6 O 3.593914 2.453104 1.197642 2.260444 3.424338 7 O 2.453105 3.593914 3.424338 2.260444 1.197642 8 C 2.872326 2.487722 2.965605 3.443762 3.445335 9 C 2.487722 2.872326 3.445333 3.443763 2.965607 10 C 1.560656 2.535321 3.529395 3.482167 2.549653 11 C 2.535322 1.560655 2.549651 3.482166 3.529396 12 C 2.938537 2.497816 3.873908 4.662391 4.310637 13 C 2.497815 2.938536 4.310636 4.662390 3.873909 14 H 1.095504 2.212986 3.174059 3.116857 2.135156 15 H 2.212986 1.095504 2.135156 3.116857 3.174058 16 H 3.482557 2.185064 2.811074 3.996759 4.344307 17 H 3.878870 3.333153 3.462464 3.964625 4.226145 18 H 3.333153 3.878870 4.226144 3.964626 3.462466 19 H 2.185064 3.482557 4.344307 3.996760 2.811076 20 H 2.717754 3.315239 4.758509 5.071062 4.155205 21 H 3.457217 3.943113 5.239203 5.525152 4.699442 22 H 3.315243 2.717756 4.155206 5.071065 4.758512 23 H 3.943114 3.457218 4.699441 5.525152 5.239204 6 7 8 9 10 6 O 0.000000 7 O 4.481504 0.000000 8 C 3.589619 4.345931 0.000000 9 C 4.345927 3.589625 1.339219 0.000000 10 C 4.630552 3.133584 2.400507 1.513010 0.000000 11 C 3.133580 4.630554 1.513010 2.400507 2.593480 12 C 4.570651 5.278845 2.484655 2.873667 2.540446 13 C 5.278842 4.570654 2.873668 2.484655 1.554732 14 H 4.302294 2.783158 3.880489 3.441167 2.185110 15 H 2.783159 4.302293 3.441167 3.880489 3.317193 16 H 2.966285 5.496181 2.181035 3.339859 3.685592 17 H 3.789079 5.080886 1.086246 2.145699 3.437139 18 H 5.080882 3.789086 2.145699 1.086246 2.276612 19 H 5.496180 2.966290 3.339859 2.181035 1.092686 20 H 5.763750 4.767235 3.868333 3.439180 2.181570 21 H 6.178193 5.263223 3.281713 2.764287 2.172923 22 H 4.767235 5.763754 3.439180 3.868333 3.291260 23 H 5.263220 6.178196 2.764285 3.281710 3.283267 11 12 13 14 15 11 C 0.000000 12 C 1.554732 0.000000 13 C 2.540445 1.556470 0.000000 14 H 3.317193 3.354802 2.741592 0.000000 15 H 2.185110 2.741593 3.354800 2.401818 0.000000 16 H 1.092686 2.203759 3.506017 4.208932 2.498217 17 H 2.276612 3.329382 3.881282 4.918365 4.248456 18 H 3.437139 3.881281 3.329383 4.248456 4.918365 19 H 3.685592 3.506017 2.203759 2.498217 4.208932 20 H 3.291258 2.201737 1.096753 2.502447 3.447689 21 H 3.283268 2.198457 1.094244 3.727101 4.416087 22 H 2.181570 1.096753 2.201737 3.447693 2.502450 23 H 2.172923 1.094244 2.198457 4.416088 3.727103 16 17 18 19 20 16 H 0.000000 17 H 2.501729 0.000000 18 H 4.298019 2.556783 0.000000 19 H 4.777222 4.298019 2.501729 0.000000 20 H 4.195079 4.908240 4.254835 2.532174 0.000000 21 H 4.180778 4.145665 3.348732 2.513866 1.760822 22 H 2.532174 4.254834 4.908240 4.195081 2.341694 23 H 2.513867 3.348729 4.145662 4.180776 2.927557 21 22 23 21 H 0.000000 22 H 2.927556 0.000000 23 H 2.335954 1.760822 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): 1.2843995 0.8978095 0.6648644 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 830.9985170487 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= 8.26D-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= 0.000309 0.000000 0.000052 Rot= 1.000000 0.000000 -0.000211 0.000000 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) = -612.758113018 A.U. after 11 cycles NFock= 11 Conv=0.90D-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=274641662. 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 9.05D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 6.10D-02 6.19D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 8.13D-04 3.67D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.98D-06 2.93D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 8.57D-09 1.26D-05. 54 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 8.58D-12 2.70D-07. 10 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 8.30D-15 1.06D-08. 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 -0.000011532 0.000011291 0.000294727 2 6 -0.000011534 -0.000011249 0.000294748 3 6 -0.000233989 0.000045890 -0.000029196 4 8 -0.000813872 -0.000000004 -0.001685928 5 6 -0.000233973 -0.000045882 -0.000029203 6 8 0.000122737 -0.000036739 0.000483509 7 8 0.000122833 0.000036755 0.000483530 8 6 0.000449391 0.000005576 0.000155505 9 6 0.000449365 -0.000005590 0.000155498 10 6 0.000091868 -0.000007171 0.000138026 11 6 0.000091897 0.000007169 0.000138037 12 6 -0.000056288 0.000009505 -0.000185554 13 6 -0.000056283 -0.000009540 -0.000185512 14 1 0.000000892 0.000007679 0.000022264 15 1 0.000000892 -0.000007673 0.000022266 16 1 0.000009053 0.000000575 0.000011645 17 1 0.000064362 -0.000007301 -0.000000378 18 1 0.000064358 0.000007297 -0.000000377 19 1 0.000009047 -0.000000575 0.000011644 20 1 -0.000027572 0.000002562 -0.000008497 21 1 -0.000002035 0.000002186 -0.000039122 22 1 -0.000027580 -0.000002572 -0.000008497 23 1 -0.000002039 -0.000002188 -0.000039136 ------------------------------------------------------------------- Cartesian Forces: Max 0.001685928 RMS 0.000266276 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 = 0.000000074 at pt 45 Maximum DWI gradient std dev = 0.018659351 at pt 145 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27509 NET REACTION COORDINATE UP TO THIS POINT = 6.31065 # 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 -0.050867 -0.769649 -0.779280 2 6 0 -0.050867 0.769647 -0.779283 3 6 0 -1.394396 1.148605 -0.176049 4 8 0 -2.102391 0.000000 0.158772 5 6 0 -1.394396 -1.148606 -0.176047 6 8 0 -1.843744 2.241305 0.020047 7 8 0 -1.843745 -2.241306 0.020050 8 6 0 1.055316 0.669622 1.448236 9 6 0 1.055316 -0.669617 1.448238 10 6 0 1.143954 -1.296934 0.074280 11 6 0 1.143953 1.296935 0.074277 12 6 0 2.439284 0.778316 -0.612296 13 6 0 2.439284 -0.778316 -0.612294 14 1 0 0.004325 -1.199138 -1.785748 15 1 0 0.004324 1.199132 -1.785751 16 1 0 1.117962 2.388799 0.107586 17 1 0 0.998077 1.278424 2.346018 18 1 0 0.998077 -1.278416 2.346022 19 1 0 1.117963 -2.388799 0.107593 20 1 0 2.493935 -1.170791 -1.634964 21 1 0 3.308530 -1.167994 -0.073883 22 1 0 2.493936 1.170788 -1.634967 23 1 0 3.308529 1.167995 -0.073885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539296 0.000000 3 C 2.418400 1.520714 0.000000 4 O 2.383496 2.383496 1.390200 0.000000 5 C 1.520714 2.418400 2.297212 1.390200 0.000000 6 O 3.594326 2.453388 1.197648 2.260440 3.425181 7 O 2.453388 3.594326 3.425181 2.260440 1.197648 8 C 2.873494 2.489073 2.978056 3.475950 3.456203 9 C 2.489073 2.873494 3.456201 3.475950 2.978057 10 C 1.560189 2.535138 3.533631 3.496846 2.554973 11 C 2.535138 1.560189 2.554972 3.496846 3.533631 12 C 2.936823 2.495759 3.876149 4.671952 4.312824 13 C 2.495759 2.936823 4.312823 4.671952 3.876149 14 H 1.095666 2.211816 3.171663 3.107626 2.133099 15 H 2.211816 1.095666 2.133099 3.107626 3.171663 16 H 3.482598 2.185029 2.816109 4.009945 4.348061 17 H 3.881028 3.335662 3.478735 4.003912 4.239718 18 H 3.335662 3.881027 4.239717 4.003912 3.478737 19 H 2.185029 3.482598 4.348060 4.009945 2.816110 20 H 2.714613 3.312628 4.756801 5.070942 4.153078 21 H 3.455692 3.941775 5.243528 5.540434 4.704075 22 H 3.312629 2.714614 4.153078 5.070943 4.756802 23 H 3.941775 3.455692 4.704075 5.540433 5.243528 6 7 8 9 10 6 O 0.000000 7 O 4.482610 0.000000 8 C 3.593670 4.349456 0.000000 9 C 4.349453 3.593673 1.339238 0.000000 10 C 4.631243 3.133867 2.400615 1.512991 0.000000 11 C 3.133865 4.631245 1.512991 2.400615 2.593869 12 C 4.569959 5.278477 2.484547 2.873617 2.540852 13 C 5.278475 4.569960 2.873618 2.484547 1.555066 14 H 4.302662 2.786105 3.880141 3.441459 2.183580 15 H 2.786106 4.302661 3.441459 3.880141 3.314939 16 H 2.966668 5.497021 2.181018 3.339938 3.685976 17 H 3.796475 5.086706 1.086245 2.145728 3.437228 18 H 5.086702 3.796479 2.145728 1.086245 2.276495 19 H 5.497020 2.966671 3.339938 2.181018 1.092682 20 H 5.761677 4.764509 3.868186 3.439031 2.181715 21 H 6.178840 5.263721 3.281867 2.764453 2.173469 22 H 4.764509 5.761678 3.439031 3.868186 3.291448 23 H 5.263719 6.178842 2.764453 3.281866 3.283781 11 12 13 14 15 11 C 0.000000 12 C 1.555066 0.000000 13 C 2.540852 1.556632 0.000000 14 H 3.314939 3.349080 2.735527 0.000000 15 H 2.183580 2.735528 3.349080 2.398270 0.000000 16 H 1.092682 2.204037 3.506386 4.206922 2.498044 17 H 2.276495 3.328485 3.880576 4.919079 4.250335 18 H 3.437228 3.880576 3.328485 4.250335 4.919079 19 H 3.685976 3.506386 2.204037 2.498044 4.206922 20 H 3.291447 2.201784 1.096757 2.494333 3.440558 21 H 3.283781 2.198545 1.094223 3.721454 4.410392 22 H 2.181715 1.096757 2.201784 3.440558 2.494335 23 H 2.173469 1.094223 2.198545 4.410392 3.721455 16 17 18 19 20 16 H 0.000000 17 H 2.501577 0.000000 18 H 4.298074 2.556840 0.000000 19 H 4.777598 4.298074 2.501577 0.000000 20 H 4.195291 4.907592 4.254106 2.532458 0.000000 21 H 4.181184 4.144765 3.347585 2.514335 1.760836 22 H 2.532458 4.254106 4.907592 4.195291 2.341579 23 H 2.514335 3.347584 4.144764 4.181184 2.927533 21 22 23 21 H 0.000000 22 H 2.927532 0.000000 23 H 2.335989 1.760836 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): 1.2839902 0.8954542 0.6634943 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 830.5607212759 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= 8.34D-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= 0.000285 0.000000 0.000043 Rot= 1.000000 0.000000 -0.000251 0.000000 Ang= -0.03 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) = -612.758236392 A.U. after 11 cycles NFock= 11 Conv=0.87D-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=274641648. 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 9.06D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 6.15D-02 6.23D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 8.10D-04 3.67D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.90D-06 2.73D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 8.38D-09 1.26D-05. 54 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 8.74D-12 2.63D-07. 10 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 8.42D-15 1.11D-08. 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 -0.000020427 0.000009432 0.000152651 2 6 -0.000020428 -0.000009414 0.000152660 3 6 -0.000164160 0.000040774 0.000008952 4 8 -0.000353665 -0.000000004 -0.000993202 5 6 -0.000164155 -0.000040774 0.000008952 6 8 0.000091513 -0.000096202 0.000315370 7 8 0.000091560 0.000096217 0.000315383 8 6 0.000234735 0.000004773 0.000071227 9 6 0.000234724 -0.000004781 0.000071224 10 6 0.000048266 -0.000002923 0.000065325 11 6 0.000048280 0.000002922 0.000065330 12 6 -0.000029302 0.000006892 -0.000103688 13 6 -0.000029301 -0.000006908 -0.000103671 14 1 -0.000002200 0.000004399 0.000011792 15 1 -0.000002200 -0.000004397 0.000011793 16 1 0.000004978 0.000000231 0.000005054 17 1 0.000032630 -0.000005965 -0.000005841 18 1 0.000032628 0.000005963 -0.000005840 19 1 0.000004975 -0.000000232 0.000005053 20 1 -0.000014493 0.000002217 -0.000001794 21 1 -0.000004730 0.000001958 -0.000022465 22 1 -0.000014496 -0.000002222 -0.000001792 23 1 -0.000004733 -0.000001960 -0.000022472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993202 RMS 0.000152839 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 = 0.000000084 at pt 77 Maximum DWI gradient std dev = 0.031984381 at pt 195 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27503 NET REACTION COORDINATE UP TO THIS POINT = 6.58568 # 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 -0.050998 -0.769662 -0.774476 2 6 0 -0.050998 0.769660 -0.774478 3 6 0 -1.397239 1.148813 -0.176970 4 8 0 -2.116222 0.000000 0.133322 5 6 0 -1.397239 -1.148814 -0.176968 6 8 0 -1.841636 2.241355 0.030961 7 8 0 -1.841636 -2.241356 0.030964 8 6 0 1.063447 0.669630 1.450041 9 6 0 1.063447 -0.669626 1.450043 10 6 0 1.145508 -1.297118 0.075760 11 6 0 1.145508 1.297119 0.075756 12 6 0 2.438047 0.778387 -0.616616 13 6 0 2.438048 -0.778388 -0.616613 14 1 0 0.004428 -1.197519 -1.781796 15 1 0 0.004427 1.197515 -1.781799 16 1 0 1.119780 2.388976 0.109360 17 1 0 1.011947 1.278446 2.348157 18 1 0 1.011947 -1.278438 2.348161 19 1 0 1.119780 -2.388975 0.109367 20 1 0 2.487953 -1.170739 -1.639578 21 1 0 3.309827 -1.168004 -0.082310 22 1 0 2.487953 1.170734 -1.639582 23 1 0 3.309827 1.168005 -0.082314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539323 0.000000 3 C 2.418662 1.520900 0.000000 4 O 2.383617 2.383617 1.390321 0.000000 5 C 1.520900 2.418662 2.297628 1.390321 0.000000 6 O 3.594626 2.453773 1.197652 2.260431 3.425489 7 O 2.453773 3.594626 3.425489 2.260431 1.197652 8 C 2.874374 2.490076 2.988605 3.506059 3.465383 9 C 2.490076 2.874374 3.465381 3.506059 2.988606 10 C 1.559724 2.534977 3.537233 3.510657 2.559576 11 C 2.534977 1.559724 2.559576 3.510658 3.537234 12 C 2.935425 2.494062 3.878134 4.680776 4.314721 13 C 2.494062 2.935426 4.314721 4.680776 3.878134 14 H 1.095822 2.210782 3.169450 3.098207 2.131317 15 H 2.210782 1.095822 2.131317 3.098206 3.169449 16 H 3.482654 2.184965 2.820527 4.022374 4.351244 17 H 3.882710 3.337599 3.492456 4.040466 4.251121 18 H 3.337599 3.882710 4.251119 4.040465 3.492457 19 H 2.184965 3.482654 4.351244 4.022373 2.820527 20 H 2.712109 3.310562 4.755446 5.070724 4.151437 21 H 3.454405 3.940658 5.247197 5.554525 4.708057 22 H 3.310561 2.712109 4.151437 5.070723 4.755445 23 H 3.940658 3.454405 4.708057 5.554525 5.247198 6 7 8 9 10 6 O 0.000000 7 O 4.482711 0.000000 8 C 3.594943 4.350532 0.000000 9 C 4.350530 3.594945 1.339256 0.000000 10 C 4.630964 3.133149 2.400726 1.512989 0.000000 11 C 3.133148 4.630965 1.512989 2.400725 2.594238 12 C 4.568952 5.277679 2.484436 2.873560 2.541213 13 C 5.277679 4.568952 2.873559 2.484436 1.555352 14 H 4.303475 2.789918 3.879760 3.441653 2.182315 15 H 2.789919 4.303474 3.441653 3.879760 3.312972 16 H 2.966129 5.496917 2.180997 3.340007 3.686337 17 H 3.799938 5.089334 1.086242 2.145750 3.437319 18 H 5.089332 3.799940 2.145750 1.086242 2.276399 19 H 5.496916 2.966129 3.340007 2.180997 1.092676 20 H 5.760072 4.762591 3.868065 3.438908 2.181861 21 H 6.178522 5.263315 3.281954 2.764545 2.173921 22 H 4.762592 5.760071 3.438909 3.868065 3.291634 23 H 5.263315 6.178523 2.764546 3.281955 3.284220 11 12 13 14 15 11 C 0.000000 12 C 1.555352 0.000000 13 C 2.541213 1.556775 0.000000 14 H 3.312972 3.344302 2.730536 0.000000 15 H 2.182315 2.730536 3.344303 2.395034 0.000000 16 H 1.092676 2.204284 3.506717 4.205167 2.498014 17 H 2.276399 3.327717 3.879973 4.919554 4.251845 18 H 3.437319 3.879973 3.327717 4.251845 4.919554 19 H 3.686337 3.506717 2.204284 2.498014 4.205167 20 H 3.291634 2.201825 1.096762 2.487738 3.434641 21 H 3.284219 2.198618 1.094203 3.716825 4.405634 22 H 2.181861 1.096762 2.201825 3.434639 2.487739 23 H 2.173921 1.094203 2.198618 4.405634 3.716825 16 17 18 19 20 16 H 0.000000 17 H 2.501423 0.000000 18 H 4.298114 2.556884 0.000000 19 H 4.777951 4.298114 2.501423 0.000000 20 H 4.195504 4.907049 4.253500 2.532747 0.000000 21 H 4.181525 4.143977 3.346586 2.514720 1.760843 22 H 2.532747 4.253500 4.907049 4.195504 2.341473 23 H 2.514720 3.346587 4.143977 4.181525 2.927503 21 22 23 21 H 0.000000 22 H 2.927503 0.000000 23 H 2.336010 1.760843 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): 1.2838607 0.8934552 0.6623831 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 830.2009743049 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= 8.41D-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= 0.000238 0.000000 0.000029 Rot= 1.000000 0.000000 -0.000419 0.000000 Ang= 0.05 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) = -612.758292183 A.U. after 11 cycles NFock= 11 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=274641648. 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 9.07D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 6.20D-02 6.26D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 8.07D-04 3.63D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.82D-06 2.51D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 8.18D-09 1.25D-05. 53 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 8.89D-12 2.55D-07. 10 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 8.54D-15 1.14D-08. 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 -0.000026695 0.000006758 0.000035826 2 6 -0.000026696 -0.000006756 0.000035828 3 6 -0.000109366 0.000055338 0.000043648 4 8 0.000038666 -0.000000003 -0.000305233 5 6 -0.000109369 -0.000055345 0.000043652 6 8 0.000063488 -0.000147934 0.000105648 7 8 0.000063500 0.000147950 0.000105654 8 6 0.000058001 0.000003984 0.000006959 9 6 0.000058000 -0.000003987 0.000006958 10 6 0.000010873 0.000001377 0.000008749 11 6 0.000010875 -0.000001377 0.000008751 12 6 -0.000009157 0.000004521 -0.000036268 13 6 -0.000009158 -0.000004522 -0.000036267 14 1 -0.000004087 0.000001622 0.000003010 15 1 -0.000004087 -0.000001621 0.000003010 16 1 0.000001424 -0.000000100 -0.000000123 17 1 0.000007100 -0.000004615 -0.000009213 18 1 0.000007100 0.000004614 -0.000009213 19 1 0.000001423 0.000000100 -0.000000123 20 1 -0.000004568 0.000001886 0.000002934 21 1 -0.000006349 0.000001663 -0.000008560 22 1 -0.000004569 -0.000001887 0.000002936 23 1 -0.000006351 -0.000001664 -0.000008562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305233 RMS 0.000056148 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 = 0.000000083 at pt 175 Maximum DWI gradient std dev = 0.093015763 at pt 805 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27413 NET REACTION COORDINATE UP TO THIS POINT = 6.85981 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000872 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.315393 -0.692565 -1.082075 2 6 0 -0.315389 0.692558 -1.082073 3 6 0 -1.429905 1.141114 -0.220153 4 8 0 -1.989323 0.000001 0.366983 5 6 0 -1.429908 -1.141116 -0.220154 6 8 0 -1.855384 2.242493 0.003884 7 8 0 -1.855395 -2.242492 0.003884 8 6 0 1.014972 0.704671 1.447234 9 6 0 1.014986 -0.704663 1.447242 10 6 0 1.406413 -1.370550 0.298237 11 6 0 1.406392 1.370548 0.298220 12 6 0 2.478810 0.779263 -0.592095 13 6 0 2.478806 -0.779262 -0.592106 14 1 0 0.082269 -1.346947 -1.845916 15 1 0 0.082272 1.346936 -1.845919 16 1 0 1.247517 2.443952 0.226782 17 1 0 0.496818 1.240721 2.237928 18 1 0 0.496843 -1.240715 2.237944 19 1 0 1.247546 -2.443956 0.226809 20 1 0 2.398073 -1.175525 -1.609892 21 1 0 3.442898 -1.140848 -0.210261 22 1 0 2.398118 1.175540 -1.609880 23 1 0 3.442888 1.140838 -0.210209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385123 0.000000 3 C 2.312450 1.478599 0.000000 4 O 2.319797 2.319796 1.399934 0.000000 5 C 1.478598 2.312449 2.282230 1.399937 0.000000 6 O 3.487900 2.439915 1.201774 2.275643 3.417607 7 O 2.439915 3.487899 3.417605 2.275644 1.201774 8 C 3.181122 2.857866 2.991335 3.269448 3.487772 9 C 2.857883 3.181125 3.487777 3.269462 2.991355 10 C 2.308579 3.020972 3.823857 3.662535 2.892419 11 C 3.020959 2.308551 2.892392 3.662513 3.823842 12 C 3.195924 2.838159 3.943011 4.635871 4.370844 13 C 2.838156 3.195911 4.370837 4.635869 3.943011 14 H 1.081575 2.213859 3.334700 3.317030 2.229832 15 H 2.213857 1.081576 2.229834 3.317028 3.334698 16 H 3.740793 2.687594 3.010935 4.058286 4.496785 17 H 3.926792 3.461584 3.124795 3.349734 3.927797 18 H 3.461606 3.926803 3.927812 3.349760 3.124826 19 H 2.687624 3.740810 4.496804 4.058312 3.010968 20 H 2.806196 3.336346 4.685254 4.953699 4.072591 21 H 3.884039 4.271551 5.380674 5.580660 4.872816 22 H 3.336395 2.806238 4.072627 4.953738 4.685298 23 H 4.271556 3.884038 4.872804 5.580643 5.380666 6 7 8 9 10 6 O 0.000000 7 O 4.484985 0.000000 8 C 3.561895 4.359821 0.000000 9 C 4.359821 3.561922 1.409335 0.000000 10 C 4.876479 3.389147 2.404155 1.384497 0.000000 11 C 3.389115 4.876469 1.384497 2.404153 2.741098 12 C 4.613185 5.317098 2.511424 2.916113 2.562113 13 C 5.317087 4.613193 2.916124 2.511429 1.514054 14 H 4.478877 2.824589 3.990477 3.482438 2.520180 15 H 2.824589 4.478875 3.482426 3.990479 3.706142 16 H 3.117413 5.624990 2.137447 3.384874 3.818479 17 H 3.395196 4.759898 1.086752 2.162915 3.377647 18 H 4.759910 3.395233 2.162917 1.086754 2.146308 19 H 5.625005 3.117455 3.384876 2.137447 1.087447 20 H 5.690256 4.672759 3.846313 3.388319 2.159254 21 H 6.290043 5.415845 3.471031 2.971923 2.111540 22 H 4.672783 5.690303 3.388326 3.846325 3.332711 23 H 5.415826 6.290037 2.971891 3.470984 3.273044 11 12 13 14 15 11 C 0.000000 12 C 1.514055 0.000000 13 C 2.562116 1.558526 0.000000 14 H 3.706130 3.440385 2.763638 0.000000 15 H 2.520156 2.763643 3.440369 2.693883 0.000000 16 H 1.087447 2.226619 3.546232 4.474908 2.618651 17 H 2.146310 3.485724 4.002212 4.852387 4.106207 18 H 3.377648 4.002203 3.485728 4.106224 4.852396 19 H 3.818478 3.546232 2.226618 2.618680 4.474922 20 H 3.332689 2.205363 1.095185 2.334103 3.432412 21 H 3.273075 2.182221 1.098190 3.743216 4.489794 22 H 2.159259 1.095186 2.205363 3.432464 2.334145 23 H 2.111537 1.098189 2.182220 4.489807 3.743229 16 17 18 19 20 16 H 0.000000 17 H 2.460899 0.000000 18 H 4.264394 2.481436 0.000000 19 H 4.887909 4.264392 2.460896 0.000000 20 H 4.218740 4.925316 4.292408 2.511194 0.000000 21 H 4.226286 4.510531 3.831830 2.590114 1.746948 22 H 2.511191 4.292414 4.925331 4.218767 2.351065 23 H 2.590120 3.831799 4.510480 4.226259 2.901084 21 22 23 21 H 0.000000 22 H 2.901060 0.000000 23 H 2.281686 1.746948 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): 1.2210508 0.8447025 0.6452494 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 812.5359889653 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= -0.005403 0.000000 -0.003829 Rot= 0.999997 0.000000 0.002353 0.000000 Ang= -0.27 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) = -612.683661376 A.U. after 17 cycles NFock= 17 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= 2.15D-01 9.91D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.10D-01 1.09D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.23D-03 5.42D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 7.76D-06 4.26D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.43D-08 1.97D-05. 55 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.54D-11 5.33D-07. 11 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.59D-14 1.61D-08. 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 -0.002117096 0.000119282 -0.002282120 2 6 -0.002116141 -0.000119394 -0.002283031 3 6 -0.000437851 -0.000099594 -0.000111770 4 8 -0.000106633 -0.000000181 0.000389916 5 6 -0.000437641 0.000100570 -0.000111807 6 8 0.000185117 -0.000018699 0.000139862 7 8 0.000185019 0.000017893 0.000140007 8 6 -0.000054249 0.000411212 -0.000016251 9 6 -0.000055203 -0.000412425 -0.000015577 10 6 0.002330399 -0.000839271 0.001831064 11 6 0.002331208 0.000839289 0.001831389 12 6 0.000172494 0.000055853 0.000159078 13 6 0.000173186 -0.000055643 0.000160136 14 1 -0.000033942 0.000124936 0.000213228 15 1 -0.000034187 -0.000124960 0.000213305 16 1 0.000160305 0.000048046 0.000124611 17 1 -0.000095263 -0.000024280 -0.000118569 18 1 -0.000094787 0.000024967 -0.000119292 19 1 0.000160437 -0.000047669 0.000124755 20 1 -0.000108458 -0.000006043 0.000027892 21 1 0.000050734 0.000029657 -0.000162730 22 1 -0.000108855 0.000005872 0.000028446 23 1 0.000051408 -0.000029418 -0.000162541 ------------------------------------------------------------------- Cartesian Forces: Max 0.002331208 RMS 0.000760403 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 = 0.000002884 at pt 17 Maximum DWI gradient std dev = 0.049726051 at pt 20 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27516 NET REACTION COORDINATE UP TO THIS POINT = 0.27516 # 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 -0.329804 -0.688893 -1.095635 2 6 0 -0.329800 0.688885 -1.095635 3 6 0 -1.432431 1.140416 -0.221099 4 8 0 -1.989906 0.000001 0.368863 5 6 0 -1.432435 -1.140418 -0.221098 6 8 0 -1.854702 2.242623 0.004740 7 8 0 -1.854713 -2.242623 0.004741 8 6 0 1.015092 0.707580 1.446364 9 6 0 1.015104 -0.707574 1.446371 10 6 0 1.421387 -1.375568 0.310779 11 6 0 1.421369 1.375568 0.310765 12 6 0 2.479793 0.779414 -0.591453 13 6 0 2.479790 -0.779412 -0.591461 14 1 0 0.087006 -1.350107 -1.842563 15 1 0 0.087007 1.350096 -1.842568 16 1 0 1.258681 2.448115 0.235497 17 1 0 0.486556 1.240561 2.232195 18 1 0 0.486578 -1.240555 2.232209 19 1 0 1.258709 -2.448118 0.235521 20 1 0 2.390760 -1.175683 -1.608648 21 1 0 3.448613 -1.139813 -0.220277 22 1 0 2.390793 1.175695 -1.608639 23 1 0 3.448607 1.139807 -0.220237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377778 0.000000 3 C 2.308023 1.478002 0.000000 4 O 2.318463 2.318463 1.399778 0.000000 5 C 1.478001 2.308023 2.280834 1.399780 0.000000 6 O 3.482805 2.439315 1.201739 2.276010 3.416765 7 O 2.439314 3.482805 3.416764 2.276010 1.201739 8 C 3.196974 2.875908 2.993016 3.269815 3.490833 9 C 2.875921 3.196977 3.490838 3.269827 2.993034 10 C 2.348658 3.050676 3.841529 3.678652 2.912471 11 C 3.050666 2.348635 2.912447 3.678635 3.841518 12 C 3.209978 2.855907 3.946261 4.637661 4.373607 13 C 2.855906 3.209965 4.373600 4.637659 3.946263 14 H 1.081127 2.211135 3.337745 3.320656 2.231998 15 H 2.211134 1.081127 2.231999 3.320655 3.337743 16 H 3.759789 2.718469 3.026655 4.069934 4.508675 17 H 3.932390 3.470625 3.116278 3.338242 3.920489 18 H 3.470643 3.932399 3.920502 3.338265 3.116305 19 H 2.718496 3.759804 4.508692 4.069958 3.026686 20 H 2.810981 3.337849 4.680427 4.948031 4.067352 21 H 3.904614 4.287982 5.387395 5.587821 4.881048 22 H 3.337889 2.811010 4.067376 4.948059 4.680461 23 H 4.287989 3.904613 4.881037 5.587809 5.387392 6 7 8 9 10 6 O 0.000000 7 O 4.485246 0.000000 8 C 3.559544 4.360935 0.000000 9 C 4.360935 3.559568 1.415155 0.000000 10 C 4.890576 3.402686 2.407101 1.378714 0.000000 11 C 3.402658 4.890569 1.378714 2.407100 2.751136 12 C 4.613488 5.317527 2.510619 2.917049 2.564799 13 C 5.317516 4.613497 2.917056 2.510623 1.513162 14 H 4.482240 2.824781 3.989043 3.477255 2.533398 15 H 2.824781 4.482238 3.477246 3.989046 3.721118 16 H 3.128679 5.634669 2.134244 3.388794 3.827884 17 H 3.383367 4.751385 1.086715 2.166128 3.377851 18 H 4.751394 3.383401 2.166128 1.086715 2.141025 19 H 5.634682 3.128719 3.388794 2.134243 1.087424 20 H 5.684346 4.665343 3.843468 3.383002 2.159593 21 H 6.294176 5.421447 3.480313 2.981026 2.108850 22 H 4.665357 5.684383 3.383006 3.843477 3.336594 23 H 5.421430 6.294176 2.981002 3.480278 3.273944 11 12 13 14 15 11 C 0.000000 12 C 1.513162 0.000000 13 C 2.564801 1.558826 0.000000 14 H 3.721109 3.438832 2.759776 0.000000 15 H 2.533380 2.759780 3.438819 2.700203 0.000000 16 H 1.087424 2.226999 3.548506 4.485270 2.626179 17 H 2.141026 3.486924 4.003287 4.845085 4.095770 18 H 3.377851 4.003280 3.486927 4.095782 4.845094 19 H 3.827884 3.548506 2.226998 2.626204 4.485283 20 H 3.336577 2.205678 1.095275 2.322159 3.426595 21 H 3.273967 2.181700 1.098310 3.738507 4.486854 22 H 2.159594 1.095275 2.205677 3.426636 2.322190 23 H 2.108848 1.098310 2.181700 4.486867 3.738520 16 17 18 19 20 16 H 0.000000 17 H 2.457879 0.000000 18 H 4.264890 2.481115 0.000000 19 H 4.896233 4.264889 2.457877 0.000000 20 H 4.220709 4.921006 4.287459 2.510297 0.000000 21 H 4.228091 4.522674 3.846880 2.591350 1.745827 22 H 2.510292 4.287462 4.921017 4.220730 2.351377 23 H 2.591358 3.846858 4.522635 4.228070 2.899693 21 22 23 21 H 0.000000 22 H 2.899673 0.000000 23 H 2.279620 1.745829 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): 1.2178450 0.8414447 0.6436706 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 811.6242288070 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= 0.000082 0.000000 -0.000041 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) = -612.684373310 A.U. after 13 cycles NFock= 13 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= 2.16D-01 9.51D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.13D-01 1.15D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.29D-03 6.14D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 8.59D-06 4.54D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.56D-08 1.97D-05. 55 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.56D-11 5.05D-07. 12 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.49D-14 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 397 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 -0.003794271 0.000524811 -0.003818628 2 6 -0.003794413 -0.000524915 -0.003818764 3 6 -0.000761688 -0.000174962 -0.000264232 4 8 -0.000214418 -0.000000018 0.000657146 5 6 -0.000761721 0.000174953 -0.000264113 6 8 0.000284897 0.000008992 0.000299129 7 8 0.000284928 -0.000009044 0.000299241 8 6 -0.000050131 0.000686581 -0.000108982 9 6 -0.000050357 -0.000686699 -0.000109106 10 6 0.004052493 -0.001386480 0.003243262 11 6 0.004052924 0.001386640 0.003243618 12 6 0.000349072 0.000076168 0.000263064 13 6 0.000349146 -0.000076013 0.000263402 14 1 0.000011860 0.000070595 0.000195332 15 1 0.000011880 -0.000070590 0.000195315 16 1 0.000285042 0.000099955 0.000220642 17 1 -0.000202322 -0.000018273 -0.000158097 18 1 -0.000202357 0.000018263 -0.000158123 19 1 0.000285011 -0.000099946 0.000220597 20 1 -0.000173020 -0.000005163 0.000053135 21 1 0.000105293 0.000040375 -0.000253426 22 1 -0.000173105 0.000005126 0.000053146 23 1 0.000105256 -0.000040355 -0.000253558 ------------------------------------------------------------------- Cartesian Forces: Max 0.004052924 RMS 0.001321551 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 = 0.000002895 at pt 14 Maximum DWI gradient std dev = 0.029214444 at pt 12 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27508 NET REACTION COORDINATE UP TO THIS POINT = 0.55024 # 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 -0.344218 -0.685679 -1.109333 2 6 0 -0.344214 0.685671 -1.109334 3 6 0 -1.435210 1.139738 -0.222239 4 8 0 -1.990547 0.000001 0.370658 5 6 0 -1.435214 -1.139740 -0.222238 6 8 0 -1.854002 2.242766 0.005681 7 8 0 -1.854012 -2.242766 0.005682 8 6 0 1.015021 0.710286 1.445655 9 6 0 1.015032 -0.710280 1.445662 10 6 0 1.436386 -1.380532 0.323120 11 6 0 1.436370 1.380532 0.323107 12 6 0 2.481124 0.779572 -0.590534 13 6 0 2.481121 -0.779569 -0.590541 14 1 0 0.090404 -1.352833 -1.840146 15 1 0 0.090406 1.352821 -1.840152 16 1 0 1.271326 2.452541 0.245105 17 1 0 0.476865 1.240522 2.226774 18 1 0 0.476887 -1.240516 2.226788 19 1 0 1.271352 -2.452543 0.245128 20 1 0 2.383449 -1.175790 -1.607058 21 1 0 3.454658 -1.138847 -0.230429 22 1 0 2.383479 1.175801 -1.607050 23 1 0 3.454652 1.138843 -0.230392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371350 0.000000 3 C 2.304202 1.477628 0.000000 4 O 2.317527 2.317527 1.399617 0.000000 5 C 1.477627 2.304202 2.279478 1.399618 0.000000 6 O 3.478289 2.438701 1.201668 2.276367 3.415945 7 O 2.438700 3.478289 3.415944 2.276368 1.201668 8 C 3.213132 2.894149 2.994985 3.270102 3.494012 9 C 2.894161 3.213135 3.494016 3.270114 2.995002 10 C 2.388576 3.080854 3.859435 3.694862 2.932829 11 C 3.080845 2.388556 2.932806 3.694846 3.859426 12 C 3.224697 2.874110 3.950067 4.639770 4.376883 13 C 2.874109 3.224686 4.376875 4.639769 3.950070 14 H 1.080777 2.208728 3.340364 3.323880 2.233953 15 H 2.208728 1.080777 2.233954 3.323879 3.340363 16 H 3.780596 2.750691 3.044207 4.082956 4.521974 17 H 3.938787 3.480179 3.108674 3.327490 3.913995 18 H 3.480196 3.938796 3.914008 3.327512 3.108700 19 H 2.750716 3.780610 4.521990 4.082979 3.044238 20 H 2.815689 3.339598 4.675634 4.942235 4.062169 21 H 3.925467 4.304971 5.394703 5.595404 4.889879 22 H 3.339635 2.815717 4.062190 4.942261 4.675666 23 H 4.304978 3.925467 4.889869 5.595393 5.394701 6 7 8 9 10 6 O 0.000000 7 O 4.485531 0.000000 8 C 3.557149 4.361811 0.000000 9 C 4.361810 3.557172 1.420567 0.000000 10 C 4.904662 3.416275 2.410219 1.373636 0.000000 11 C 3.416248 4.904657 1.373636 2.410218 2.761064 12 C 4.614079 5.318214 2.510045 2.918078 2.567545 13 C 5.318203 4.614088 2.918084 2.510048 1.512417 14 H 4.485101 2.824857 3.988467 3.473377 2.547971 15 H 2.824858 4.485099 3.473369 3.988470 3.736660 16 H 3.141496 5.645437 2.131305 3.392707 3.837418 17 H 3.372045 4.743367 1.086696 2.169191 3.378535 18 H 4.743376 3.372078 2.169191 1.086696 2.136398 19 H 5.645449 3.141535 3.392707 2.131305 1.087440 20 H 5.678331 4.657837 3.840435 3.377627 2.159731 21 H 6.298644 5.427372 3.490040 2.990773 2.106715 22 H 4.657849 5.678366 3.377631 3.840443 3.340267 23 H 5.427355 6.298645 2.990752 3.490009 3.275214 11 12 13 14 15 11 C 0.000000 12 C 1.512417 0.000000 13 C 2.567547 1.559141 0.000000 14 H 3.736653 3.438637 2.757839 0.000000 15 H 2.547955 2.757842 3.438624 2.705655 0.000000 16 H 1.087440 2.227270 3.550837 4.497079 2.636711 17 H 2.136398 3.488087 4.004382 4.838873 4.086790 18 H 3.378535 4.004376 3.488090 4.086801 4.838881 19 H 3.837418 3.550837 2.227269 2.636734 4.497090 20 H 3.340252 2.205969 1.095371 2.311651 3.421440 21 H 3.275234 2.181232 1.098424 3.735664 4.485288 22 H 2.159731 1.095371 2.205969 3.421479 2.311678 23 H 2.106713 1.098424 2.181232 4.485301 3.735674 16 17 18 19 20 16 H 0.000000 17 H 2.455030 0.000000 18 H 4.265779 2.481038 0.000000 19 H 4.905083 4.265778 2.455028 0.000000 20 H 4.222808 4.916492 4.282236 2.509472 0.000000 21 H 4.229792 4.535029 3.862042 2.592060 1.744695 22 H 2.509468 4.282239 4.916503 4.222827 2.351591 23 H 2.592068 3.862023 4.534994 4.229772 2.898312 21 22 23 21 H 0.000000 22 H 2.898294 0.000000 23 H 2.277690 1.744696 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): 1.2145401 0.8380411 0.6420137 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 810.6637006604 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) = -612.685410863 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= 2.17D-01 9.86D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.15D-01 1.20D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.35D-03 6.65D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 9.25D-06 4.79D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.73D-08 1.96D-05. 53 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.63D-11 5.23D-07. 12 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.48D-14 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 -0.004971630 0.000676976 -0.004925901 2 6 -0.004971762 -0.000677055 -0.004926057 3 6 -0.001063927 -0.000221679 -0.000417695 4 8 -0.000310745 -0.000000026 0.000828485 5 6 -0.001063952 0.000221668 -0.000417591 6 8 0.000359263 0.000036463 0.000461647 7 8 0.000359289 -0.000036514 0.000461775 8 6 -0.000090365 0.000828398 -0.000130914 9 6 -0.000090570 -0.000828506 -0.000131039 10 6 0.005265979 -0.001750395 0.004176065 11 6 0.005266372 0.001750572 0.004176416 12 6 0.000568754 0.000086234 0.000392604 13 6 0.000568826 -0.000086127 0.000392874 14 1 -0.000003248 0.000045958 0.000158704 15 1 -0.000003244 -0.000045971 0.000158711 16 1 0.000409999 0.000138406 0.000307388 17 1 -0.000247974 -0.000011833 -0.000177428 18 1 -0.000248001 0.000011820 -0.000177448 19 1 0.000409974 -0.000138391 0.000307351 20 1 -0.000225148 -0.000001629 0.000071185 21 1 0.000153663 0.000043410 -0.000330097 22 1 -0.000225221 0.000001606 0.000071163 23 1 0.000153669 -0.000043386 -0.000330199 ------------------------------------------------------------------- Cartesian Forces: Max 0.005266372 RMS 0.001715733 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 = 0.000002519 at pt 28 Maximum DWI gradient std dev = 0.016773372 at pt 24 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27510 NET REACTION COORDINATE UP TO THIS POINT = 0.82534 # 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 -0.358663 -0.682935 -1.123124 2 6 0 -0.358660 0.682927 -1.123125 3 6 0 -1.438277 1.139090 -0.223566 4 8 0 -1.991251 0.000001 0.372398 5 6 0 -1.438281 -1.139092 -0.223565 6 8 0 -1.853297 2.242931 0.006776 7 8 0 -1.853308 -2.242931 0.006777 8 6 0 1.014832 0.712755 1.445105 9 6 0 1.014842 -0.712750 1.445111 10 6 0 1.451399 -1.385380 0.335210 11 6 0 1.451384 1.385381 0.335198 12 6 0 2.482829 0.779722 -0.589415 13 6 0 2.482826 -0.779719 -0.589422 14 1 0 0.091993 -1.355131 -1.839024 15 1 0 0.091995 1.355119 -1.839029 16 1 0 1.285635 2.457210 0.255666 17 1 0 0.468144 1.240637 2.221855 18 1 0 0.468165 -1.240632 2.221868 19 1 0 1.285661 -2.457212 0.255688 20 1 0 2.375987 -1.175770 -1.605206 21 1 0 3.461069 -1.138035 -0.240946 22 1 0 2.376014 1.175781 -1.605199 23 1 0 3.461065 1.138032 -0.240913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365862 0.000000 3 C 2.300988 1.477452 0.000000 4 O 2.316966 2.316966 1.399456 0.000000 5 C 1.477451 2.300988 2.278183 1.399457 0.000000 6 O 3.474377 2.438079 1.201567 2.276718 3.415169 7 O 2.438078 3.474376 3.415168 2.276719 1.201567 8 C 3.229588 2.912589 2.997327 3.270360 3.497365 9 C 2.912600 3.229591 3.497369 3.270371 2.997343 10 C 2.428270 3.111422 3.877552 3.711133 2.953497 11 C 3.111415 2.428251 2.953476 3.711118 3.877544 12 C 3.240106 2.892797 3.954500 4.642246 4.380731 13 C 2.892796 3.240095 4.380723 4.642244 3.954502 14 H 1.080486 2.206644 3.342539 3.326661 2.235647 15 H 2.206644 1.080487 2.235648 3.326660 3.342538 16 H 3.803326 2.784394 3.063789 4.097498 4.536824 17 H 3.946216 3.490492 3.102392 3.317875 3.908663 18 H 3.490507 3.946225 3.908676 3.317897 3.102417 19 H 2.784418 3.803339 4.536840 4.097520 3.063818 20 H 2.820213 3.341474 4.670773 4.936206 4.056960 21 H 3.946608 4.322554 5.402703 5.603492 4.899382 22 H 3.341509 2.820239 4.056979 4.936229 4.670804 23 H 4.322562 3.946608 4.899373 5.603482 5.402702 6 7 8 9 10 6 O 0.000000 7 O 4.485861 0.000000 8 C 3.554770 4.362464 0.000000 9 C 4.362463 3.554792 1.425505 0.000000 10 C 4.918692 3.429920 2.413427 1.369269 0.000000 11 C 3.429894 4.918688 1.369269 2.413427 2.770761 12 C 4.615021 5.319206 2.509735 2.919205 2.570301 13 C 5.319195 4.615030 2.919210 2.509738 1.511823 14 H 4.487447 2.824777 3.989146 3.471289 2.564408 15 H 2.824778 4.487445 3.471281 3.989148 3.753082 16 H 3.156067 5.657405 2.128667 3.396580 3.846987 17 H 3.361585 4.736132 1.086677 2.172079 3.379673 18 H 4.736141 3.361616 2.172079 1.086677 2.132412 19 H 5.657416 3.156105 3.396580 2.128667 1.087482 20 H 5.672112 4.650189 3.837144 3.372172 2.159632 21 H 6.303554 5.433670 3.500325 3.001281 2.105210 22 H 4.650199 5.672145 3.372176 3.837152 3.343598 23 H 5.433654 6.303556 3.001261 3.500296 3.276932 11 12 13 14 15 11 C 0.000000 12 C 1.511823 0.000000 13 C 2.570302 1.559441 0.000000 14 H 3.753077 3.440235 2.758385 0.000000 15 H 2.564393 2.758387 3.440222 2.710250 0.000000 16 H 1.087482 2.227421 3.553189 4.510704 2.650873 17 H 2.132413 3.489217 4.005503 4.834277 4.079874 18 H 3.379673 4.005498 3.489219 4.079884 4.834285 19 H 3.846987 3.553189 2.227420 2.650894 4.510714 20 H 3.343584 2.206173 1.095486 2.302926 3.417117 21 H 3.276951 2.180867 1.098538 3.735192 4.485571 22 H 2.159633 1.095486 2.206172 3.417154 2.302951 23 H 2.105208 1.098538 2.180867 4.485584 3.735201 16 17 18 19 20 16 H 0.000000 17 H 2.452395 0.000000 18 H 4.267112 2.481269 0.000000 19 H 4.914423 4.267111 2.452393 0.000000 20 H 4.224957 4.911750 4.276738 2.508751 0.000000 21 H 4.231422 4.547645 3.877300 2.592157 1.743569 22 H 2.508746 4.276742 4.911760 4.224975 2.351552 23 H 2.592164 3.877283 4.547613 4.231404 2.896960 21 22 23 21 H 0.000000 22 H 2.896943 0.000000 23 H 2.276068 1.743570 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): 1.2111358 0.8344738 0.6402737 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 809.6503863460 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 -0.000033 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) = -612.686668050 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= 2.18D-01 1.02D-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= 1.17D-01 1.22D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.38D-03 6.97D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 9.67D-06 5.07D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.91D-08 1.95D-05. 53 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.75D-11 5.66D-07. 12 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.54D-14 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 1.05D-15 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 -0.005739484 0.000698200 -0.005633623 2 6 -0.005739606 -0.000698274 -0.005633763 3 6 -0.001323504 -0.000241485 -0.000565730 4 8 -0.000387904 -0.000000027 0.000914332 5 6 -0.001323527 0.000241472 -0.000565633 6 8 0.000402130 0.000063668 0.000620433 7 8 0.000402154 -0.000063720 0.000620568 8 6 -0.000128729 0.000867627 -0.000121494 9 6 -0.000128914 -0.000867726 -0.000121611 10 6 0.006032709 -0.001933573 0.004716725 11 6 0.006033061 0.001933748 0.004717051 12 6 0.000802670 0.000089460 0.000519666 13 6 0.000802719 -0.000089365 0.000519896 14 1 -0.000045076 0.000027660 0.000095630 15 1 -0.000045071 -0.000027670 0.000095636 16 1 0.000522571 0.000165719 0.000381625 17 1 -0.000258507 -0.000003414 -0.000175726 18 1 -0.000258531 0.000003401 -0.000175743 19 1 0.000522549 -0.000165704 0.000381592 20 1 -0.000259691 0.000004258 0.000089538 21 1 0.000188862 0.000041688 -0.000384400 22 1 -0.000259753 -0.000004277 0.000089517 23 1 0.000188872 -0.000041667 -0.000384487 ------------------------------------------------------------------- Cartesian Forces: Max 0.006033061 RMS 0.001965274 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 = 0.000002050 at pt 19 Maximum DWI gradient std dev = 0.011657209 at pt 25 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27511 NET REACTION COORDINATE UP TO THIS POINT = 1.10045 # 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 -0.373144 -0.680620 -1.136968 2 6 0 -0.373141 0.680611 -1.136970 3 6 0 -1.441634 1.138484 -0.225096 4 8 0 -1.992011 0.000001 0.374061 5 6 0 -1.441638 -1.138486 -0.225095 6 8 0 -1.852603 2.243121 0.008040 7 8 0 -1.852613 -2.243121 0.008041 8 6 0 1.014563 0.714980 1.444695 9 6 0 1.014573 -0.714975 1.444701 10 6 0 1.466388 -1.390046 0.347035 11 6 0 1.466373 1.390047 0.347024 12 6 0 2.484927 0.779856 -0.588093 13 6 0 2.484925 -0.779853 -0.588099 14 1 0 0.091669 -1.357042 -1.839371 15 1 0 0.091671 1.357030 -1.839376 16 1 0 1.301596 2.462064 0.267177 17 1 0 0.460453 1.240896 2.217486 18 1 0 0.460473 -1.240891 2.217499 19 1 0 1.301621 -2.462066 0.267198 20 1 0 2.368433 -1.175613 -1.603075 21 1 0 3.467802 -1.137407 -0.251740 22 1 0 2.368459 1.175624 -1.603069 23 1 0 3.467797 1.137404 -0.251708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361231 0.000000 3 C 2.298330 1.477443 0.000000 4 O 2.316719 2.316719 1.399303 0.000000 5 C 1.477442 2.298329 2.276970 1.399304 0.000000 6 O 3.471038 2.437477 1.201446 2.277059 3.414456 7 O 2.437476 3.471037 3.414456 2.277059 1.201446 8 C 3.246292 2.931193 3.000076 3.270618 3.500922 9 C 2.931204 3.246295 3.500926 3.270628 3.000092 10 C 2.467677 3.142253 3.895817 3.727397 2.974429 11 C 3.142247 2.467660 2.974409 3.727383 3.895809 12 C 3.256198 2.911987 3.959579 4.645093 4.385170 13 C 2.911986 3.256187 4.385163 4.645092 3.959581 14 H 1.080262 2.204869 3.344331 3.329049 2.237115 15 H 2.204868 1.080262 2.237116 3.329049 3.344330 16 H 3.827902 2.819564 3.085370 4.113518 4.553199 17 H 3.954677 3.501595 3.097520 3.309474 3.904563 18 H 3.501610 3.954686 3.904575 3.309495 3.097544 19 H 2.819587 3.827915 4.553214 4.113539 3.085398 20 H 2.824627 3.343509 4.665885 4.929970 4.051771 21 H 3.968015 4.340698 5.411372 5.612030 4.909512 22 H 3.343542 2.824651 4.051789 4.929993 4.665914 23 H 4.340705 3.968016 4.909503 5.612021 5.411371 6 7 8 9 10 6 O 0.000000 7 O 4.486243 0.000000 8 C 3.552440 4.362916 0.000000 9 C 4.362915 3.552461 1.429955 0.000000 10 C 4.932598 3.443606 2.416638 1.365551 0.000000 11 C 3.443580 4.932595 1.365551 2.416638 2.780094 12 C 4.616350 5.320529 2.509663 2.920396 2.573007 13 C 5.320517 4.616359 2.920401 2.509665 1.511366 14 H 4.489353 2.824588 3.991253 3.471186 2.582888 15 H 2.824590 4.489352 3.471178 3.991255 3.770499 16 H 3.172389 5.670534 2.126321 3.400371 3.856461 17 H 3.352064 4.729725 1.086661 2.174782 3.381176 18 H 4.729733 3.352094 2.174782 1.086661 2.129025 19 H 5.670544 3.172427 3.400371 2.126320 1.087542 20 H 5.665737 4.642467 3.833564 3.366610 2.159304 21 H 6.308895 5.440304 3.511069 3.012423 2.104285 22 H 4.642476 5.665769 3.366614 3.833572 3.346535 23 H 5.440288 6.308898 3.012405 3.511043 3.279045 11 12 13 14 15 11 C 0.000000 12 C 1.511366 0.000000 13 C 2.573008 1.559709 0.000000 14 H 3.770495 3.443794 2.761613 0.000000 15 H 2.582874 2.761614 3.443781 2.714071 0.000000 16 H 1.087542 2.227461 3.555530 4.526261 2.668817 17 H 2.129026 3.490319 4.006647 4.831498 4.075244 18 H 3.381176 4.006642 3.490321 4.075255 4.831505 19 H 3.856461 3.555530 2.227460 2.668838 4.526270 20 H 3.346522 2.206269 1.095616 2.296172 3.413761 21 H 3.279063 2.180613 1.098648 3.737256 4.487879 22 H 2.159305 1.095616 2.206268 3.413797 2.296195 23 H 2.104283 1.098648 2.180613 4.487892 3.737265 16 17 18 19 20 16 H 0.000000 17 H 2.449996 0.000000 18 H 4.268855 2.481788 0.000000 19 H 4.924130 4.268854 2.449994 0.000000 20 H 4.227136 4.906790 4.270990 2.508180 0.000000 21 H 4.232956 4.560433 3.892541 2.591593 1.742463 22 H 2.508176 4.270994 4.906801 4.227153 2.351237 23 H 2.591601 3.892525 4.560403 4.232938 2.895660 21 22 23 21 H 0.000000 22 H 2.895644 0.000000 23 H 2.274811 1.742464 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): 1.2076595 0.8307457 0.6384536 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 808.5890398064 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) = -612.688058154 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= 2.18D-01 1.05D-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= 1.18D-01 1.24D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.40D-03 7.16D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 9.93D-06 5.27D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.09D-08 1.94D-05. 53 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.93D-11 5.77D-07. 12 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.67D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 1.05D-15 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 -0.006181740 0.000643535 -0.006017956 2 6 -0.006181842 -0.000643603 -0.006018075 3 6 -0.001532253 -0.000239409 -0.000699511 4 8 -0.000445451 -0.000000026 0.000927570 5 6 -0.001532276 0.000239394 -0.000699421 6 8 0.000415795 0.000088182 0.000766997 7 8 0.000415820 -0.000088235 0.000767136 8 6 -0.000151435 0.000837725 -0.000098337 9 6 -0.000151604 -0.000837817 -0.000098446 10 6 0.006439373 -0.001969765 0.004959209 11 6 0.006439682 0.001969929 0.004959502 12 6 0.001029913 0.000085124 0.000636285 13 6 0.001029947 -0.000085035 0.000636482 14 1 -0.000102453 0.000015786 0.000019934 15 1 -0.000102448 -0.000015795 0.000019937 16 1 0.000615808 0.000180669 0.000440504 17 1 -0.000244221 0.000004696 -0.000161063 18 1 -0.000244243 -0.000004708 -0.000161078 19 1 0.000615787 -0.000180654 0.000440473 20 1 -0.000278327 0.000011237 0.000106599 21 1 0.000212268 0.000036518 -0.000416624 22 1 -0.000278380 -0.000011252 0.000106579 23 1 0.000212279 -0.000036499 -0.000416698 ------------------------------------------------------------------- Cartesian Forces: Max 0.006439682 RMS 0.002100381 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 = 0.000001609 at pt 33 Maximum DWI gradient std dev = 0.008743081 at pt 25 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27511 NET REACTION COORDINATE UP TO THIS POINT = 1.37556 # 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 -0.387664 -0.678683 -1.150828 2 6 0 -0.387661 0.678674 -1.150829 3 6 0 -1.445269 1.137927 -0.226832 4 8 0 -1.992822 0.000001 0.375623 5 6 0 -1.445273 -1.137930 -0.226830 6 8 0 -1.851932 2.243338 0.009481 7 8 0 -1.851943 -2.243338 0.009483 8 6 0 1.014261 0.716965 1.444401 9 6 0 1.014271 -0.716960 1.444407 10 6 0 1.481316 -1.394470 0.358589 11 6 0 1.481302 1.394471 0.358579 12 6 0 2.487428 0.779965 -0.586566 13 6 0 2.487426 -0.779962 -0.586571 14 1 0 0.089405 -1.358603 -1.841288 15 1 0 0.089408 1.358591 -1.841293 16 1 0 1.319112 2.467018 0.279584 17 1 0 0.453822 1.241283 2.213687 18 1 0 0.453841 -1.241279 2.213700 19 1 0 1.319137 -2.467019 0.279604 20 1 0 2.360863 -1.175314 -1.600652 21 1 0 3.474799 -1.136978 -0.262693 22 1 0 2.360888 1.175324 -1.600646 23 1 0 3.474795 1.136976 -0.262663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357357 0.000000 3 C 2.296164 1.477572 0.000000 4 O 2.316721 2.316721 1.399158 0.000000 5 C 1.477571 2.296164 2.275857 1.399159 0.000000 6 O 3.468228 2.436921 1.201312 2.277383 3.413823 7 O 2.436920 3.468227 3.413822 2.277383 1.201312 8 C 3.263195 2.949928 3.003251 3.270913 3.504705 9 C 2.949937 3.263198 3.504708 3.270923 3.003266 10 C 2.506747 3.173224 3.914161 3.743591 2.995572 11 C 3.173218 2.506732 2.995553 3.743578 3.914154 12 C 3.272950 2.931688 3.965306 4.648311 4.390202 13 C 2.931686 3.272939 4.390194 4.648310 3.965309 14 H 1.080103 2.203367 3.345797 3.331091 2.238394 15 H 2.203366 1.080103 2.238395 3.331091 3.345796 16 H 3.854166 2.856104 3.108816 4.130897 4.570988 17 H 3.964131 3.513488 3.094085 3.302322 3.901710 18 H 3.513502 3.964140 3.901722 3.302342 3.094108 19 H 2.856125 3.854178 4.571002 4.130917 3.108845 20 H 2.829025 3.345743 4.661020 4.923576 4.046659 21 H 3.989666 4.359355 5.420659 5.620947 4.920202 22 H 3.345775 2.829049 4.046677 4.923598 4.661048 23 H 4.359363 3.989668 4.920194 5.620940 5.420660 6 7 8 9 10 6 O 0.000000 7 O 4.486675 0.000000 8 C 3.550193 4.363199 0.000000 9 C 4.363197 3.550214 1.433924 0.000000 10 C 4.946318 3.457321 2.419769 1.362406 0.000000 11 C 3.457296 4.946316 1.362406 2.419769 2.788941 12 C 4.618093 5.322196 2.509784 2.921614 2.575606 13 C 5.322185 4.618102 2.921618 2.509787 1.511028 14 H 4.490893 2.824347 3.994883 3.473165 2.603491 15 H 2.824348 4.490891 3.473157 3.994885 3.788962 16 H 3.190378 5.684716 2.124245 3.404035 3.865700 17 H 3.343522 4.724156 1.086648 2.177294 3.382946 18 H 4.724164 3.343551 2.177294 1.086648 2.126172 19 H 5.684726 3.190414 3.404035 2.124245 1.087613 20 H 5.659271 4.634753 3.829673 3.360920 2.158763 21 H 6.314640 5.447227 3.522147 3.024038 2.103869 22 H 4.634762 5.659302 3.360924 3.829681 3.349043 23 H 5.447212 6.314643 3.024021 3.522122 3.281483 11 12 13 14 15 11 C 0.000000 12 C 1.511028 0.000000 13 C 2.575607 1.559927 0.000000 14 H 3.788959 3.449394 2.767606 0.000000 15 H 2.603477 2.767607 3.449380 2.717195 0.000000 16 H 1.087613 2.227403 3.557817 4.543749 2.690521 17 H 2.126172 3.491387 4.007795 4.830635 4.073011 18 H 3.382946 4.007791 3.491389 4.073021 4.830642 19 H 3.865700 3.557817 2.227403 2.690541 4.543757 20 H 3.349030 2.206242 1.095755 2.291511 3.411464 21 H 3.281500 2.180473 1.098755 3.741921 4.492295 22 H 2.158763 1.095755 2.206241 3.411499 2.291532 23 H 2.103868 1.098755 2.180473 4.492309 3.741929 16 17 18 19 20 16 H 0.000000 17 H 2.447837 0.000000 18 H 4.270944 2.482562 0.000000 19 H 4.934037 4.270943 2.447836 0.000000 20 H 4.229315 4.901625 4.265016 2.507800 0.000000 21 H 4.234364 4.573279 3.907631 2.590362 1.741395 22 H 2.507795 4.265019 4.901635 4.229332 2.350637 23 H 2.590369 3.907617 4.573252 4.234347 2.894433 21 22 23 21 H 0.000000 22 H 2.894418 0.000000 23 H 2.273954 1.741396 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): 1.2041428 0.8268644 0.6365583 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 807.4865833149 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) = -612.689514462 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= 2.19D-01 1.07D-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= 1.18D-01 1.25D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.42D-03 7.28D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.01D-05 5.40D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.24D-08 1.96D-05. 55 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.13D-11 5.62D-07. 11 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.84D-14 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-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 -0.006379585 0.000556440 -0.006154083 2 6 -0.006379666 -0.000556500 -0.006154180 3 6 -0.001687420 -0.000221723 -0.000811301 4 8 -0.000486413 -0.000000023 0.000883441 5 6 -0.001687441 0.000221707 -0.000811219 6 8 0.000404963 0.000107529 0.000894085 7 8 0.000404987 -0.000107581 0.000894227 8 6 -0.000150868 0.000768316 -0.000073603 9 6 -0.000151022 -0.000768401 -0.000073703 10 6 0.006572422 -0.001897328 0.004988179 11 6 0.006572688 0.001897477 0.004988437 12 6 0.001235803 0.000075098 0.000737238 13 6 0.001235828 -0.000075013 0.000737406 14 1 -0.000164368 0.000008353 -0.000058202 15 1 -0.000164364 -0.000008360 -0.000058200 16 1 0.000685817 0.000183766 0.000482728 17 1 -0.000215219 0.000011531 -0.000139436 18 1 -0.000215239 -0.000011541 -0.000139450 19 1 0.000685798 -0.000183751 0.000482698 20 1 -0.000283502 0.000018392 0.000121668 21 1 0.000225169 0.000029422 -0.000429159 22 1 -0.000283546 -0.000018404 0.000121650 23 1 0.000225181 -0.000029405 -0.000429223 ------------------------------------------------------------------- Cartesian Forces: Max 0.006572688 RMS 0.002149909 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 = 0.000001225 at pt 67 Maximum DWI gradient std dev = 0.006861673 at pt 25 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27511 NET REACTION COORDINATE UP TO THIS POINT = 1.65068 # 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 -0.402234 -0.677070 -1.164669 2 6 0 -0.402231 0.677061 -1.164670 3 6 0 -1.449166 1.137428 -0.228766 4 8 0 -1.993685 0.000001 0.377057 5 6 0 -1.449170 -1.137430 -0.228764 6 8 0 -1.851301 2.243577 0.011101 7 8 0 -1.851311 -2.243577 0.011103 8 6 0 1.013975 0.718723 1.444198 9 6 0 1.013984 -0.718718 1.444204 10 6 0 1.496153 -1.398602 0.369872 11 6 0 1.496139 1.398603 0.369862 12 6 0 2.490333 0.780043 -0.584834 13 6 0 2.490331 -0.780040 -0.584840 14 1 0 0.085245 -1.359853 -1.844798 15 1 0 0.085248 1.359840 -1.844804 16 1 0 1.338018 2.471975 0.292790 17 1 0 0.448239 1.241778 2.210447 18 1 0 0.448258 -1.241774 2.210459 19 1 0 1.338042 -2.471976 0.292810 20 1 0 2.353359 -1.174871 -1.597928 21 1 0 3.482004 -1.136756 -0.273676 22 1 0 2.353383 1.174881 -1.597923 23 1 0 3.482000 1.136755 -0.273647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354130 0.000000 3 C 2.294424 1.477811 0.000000 4 O 2.316907 2.316907 1.399022 0.000000 5 C 1.477810 2.294423 2.274858 1.399023 0.000000 6 O 3.465891 2.436434 1.201172 2.277681 3.413276 7 O 2.436434 3.465891 3.413275 2.277681 1.201172 8 C 3.280254 2.968765 3.006856 3.271294 3.508730 9 C 2.968775 3.280257 3.508733 3.271304 3.006870 10 C 2.545445 3.204224 3.932520 3.759668 3.016869 11 C 3.204219 2.545431 3.016850 3.759656 3.932514 12 C 3.290339 2.951905 3.971670 4.651894 4.395813 13 C 2.951903 3.290328 4.395805 4.651893 3.971673 14 H 1.080002 2.202095 3.346996 3.332835 2.239524 15 H 2.202095 1.080002 2.239525 3.332835 3.346995 16 H 3.881899 2.893851 3.133916 4.149458 4.590015 17 H 3.974504 3.526134 3.092053 3.296410 3.900070 18 H 3.526147 3.974514 3.900082 3.296430 3.092076 19 H 2.893871 3.881911 4.590029 4.149478 3.133944 20 H 2.833516 3.348229 4.656235 4.917080 4.041687 21 H 4.011543 4.378479 5.430502 5.630171 4.931378 22 H 3.348261 2.833538 4.041704 4.917101 4.656263 23 H 4.378487 4.011545 4.931370 5.630165 5.430504 6 7 8 9 10 6 O 0.000000 7 O 4.487153 0.000000 8 C 3.548063 4.363353 0.000000 9 C 4.363351 3.548083 1.437441 0.000000 10 C 4.959801 3.471053 2.422754 1.359749 0.000000 11 C 3.471029 4.959799 1.359749 2.422754 2.797205 12 C 4.620266 5.324218 2.510053 2.922822 2.578052 13 C 5.324206 4.620275 2.922826 2.510055 1.510789 14 H 4.492135 2.824108 4.000064 3.477233 2.626200 15 H 2.824109 4.492133 3.477226 4.000066 3.808469 16 H 3.209871 5.699789 2.122413 3.407532 3.874573 17 H 3.335957 4.719401 1.086637 2.179619 3.384885 18 H 4.719408 3.335985 2.179619 1.086637 2.123780 19 H 5.699799 3.209907 3.407532 2.122413 1.087690 20 H 5.652780 4.627133 3.825465 3.355081 2.158030 21 H 6.320750 5.454392 3.533421 3.035949 2.103882 22 H 4.627141 5.652810 3.355085 3.825473 3.351100 23 H 5.454378 6.320754 3.035934 3.533397 3.284165 11 12 13 14 15 11 C 0.000000 12 C 1.510789 0.000000 13 C 2.578053 1.560083 0.000000 14 H 3.808467 3.457038 2.776350 0.000000 15 H 2.626187 2.776351 3.457025 2.719693 0.000000 16 H 1.087690 2.227260 3.560008 4.563072 2.715803 17 H 2.123780 3.492413 4.008929 4.831694 4.073176 18 H 3.384885 4.008925 3.492414 4.073185 4.831700 19 H 3.874573 3.560009 2.227259 2.715822 4.563080 20 H 3.351088 2.206085 1.095902 2.288997 3.410284 21 H 3.284181 2.180447 1.098856 3.749156 4.498820 22 H 2.158030 1.095902 2.206084 3.410318 2.289016 23 H 2.103881 1.098856 2.180447 4.498835 3.749164 16 17 18 19 20 16 H 0.000000 17 H 2.445915 0.000000 18 H 4.273296 2.483552 0.000000 19 H 4.943951 4.273295 2.445914 0.000000 20 H 4.231456 4.896263 4.258838 2.507636 0.000000 21 H 4.235623 4.586068 3.922444 2.588491 1.740384 22 H 2.507631 4.258841 4.896274 4.231471 2.349752 23 H 2.588499 3.922431 4.586041 4.235607 2.893296 21 22 23 21 H 0.000000 22 H 2.893282 0.000000 23 H 2.273511 1.740384 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): 1.2006181 0.8228395 0.6345930 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 806.3507902140 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= 0.000179 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) = -612.690987717 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= 2.20D-01 1.09D-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= 1.19D-01 1.25D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.44D-03 7.36D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.02D-05 5.48D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.37D-08 1.99D-05. 54 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.33D-11 5.74D-07. 13 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.08D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 397 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 -0.006399883 0.000463205 -0.006108456 2 6 -0.006399944 -0.000463256 -0.006108534 3 6 -0.001790973 -0.000194659 -0.000896177 4 8 -0.000515336 -0.000000021 0.000798051 5 6 -0.001790994 0.000194642 -0.000896105 6 8 0.000375621 0.000119837 0.000996471 7 8 0.000375646 -0.000119887 0.000996614 8 6 -0.000125614 0.000681338 -0.000052161 9 6 -0.000125755 -0.000681417 -0.000052253 10 6 0.006505363 -0.001753185 0.004870040 11 6 0.006505591 0.001753316 0.004870267 12 6 0.001412657 0.000062558 0.000820325 13 6 0.001412677 -0.000062477 0.000820468 14 1 -0.000223155 0.000004068 -0.000130942 15 1 -0.000223151 -0.000004074 -0.000130940 16 1 0.000731268 0.000176809 0.000508251 17 1 -0.000179441 0.000016590 -0.000115428 18 1 -0.000179460 -0.000016599 -0.000115441 19 1 0.000731249 -0.000176795 0.000508223 20 1 -0.000277791 0.000024948 0.000134241 21 1 0.000229620 0.000021622 -0.000425342 22 1 -0.000277829 -0.000024957 0.000134225 23 1 0.000229631 -0.000021607 -0.000425397 ------------------------------------------------------------------- Cartesian Forces: Max 0.006505591 RMS 0.002137800 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= -0.0002711911 Current lowest Hessian eigenvalue = 0.0000089245 Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000913 at pt 67 Maximum DWI gradient std dev = 0.005753755 at pt 71 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27512 NET REACTION COORDINATE UP TO THIS POINT = 1.92580 # 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 -0.416865 -0.675726 -1.178464 2 6 0 -0.416863 0.675718 -1.178466 3 6 0 -1.453304 1.136986 -0.230883 4 8 0 -1.994603 0.000001 0.378341 5 6 0 -1.453308 -1.136989 -0.230882 6 8 0 -1.850720 2.243832 0.012895 7 8 0 -1.850731 -2.243832 0.012897 8 6 0 1.013754 0.720274 1.444067 9 6 0 1.013763 -0.720269 1.444073 10 6 0 1.510868 -1.402410 0.380881 11 6 0 1.510855 1.402412 0.380872 12 6 0 2.493644 0.780091 -0.582899 13 6 0 2.493641 -0.780087 -0.582904 14 1 0 0.079278 -1.360825 -1.849866 15 1 0 0.079281 1.360813 -1.849871 16 1 0 1.358100 2.476840 0.306665 17 1 0 0.443658 1.242355 2.207733 18 1 0 0.443677 -1.242351 2.207745 19 1 0 1.358124 -2.476840 0.306683 20 1 0 2.346010 -1.174292 -1.594901 21 1 0 3.489370 -1.136740 -0.284557 22 1 0 2.346033 1.174302 -1.594896 23 1 0 3.489367 1.136739 -0.284530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351444 0.000000 3 C 2.293042 1.478138 0.000000 4 O 2.317219 2.317219 1.398891 0.000000 5 C 1.478137 2.293042 2.273975 1.398891 0.000000 6 O 3.463971 2.436036 1.201031 2.277945 3.412816 7 O 2.436035 3.463971 3.412816 2.277945 1.201031 8 C 3.297447 2.987696 3.010894 3.271815 3.513015 9 C 2.987705 3.297450 3.513018 3.271825 3.010908 10 C 2.583753 3.235169 3.950836 3.775591 3.038263 11 C 3.235165 2.583740 3.038245 3.775579 3.950830 12 C 3.308347 2.972649 3.978653 4.655843 4.401992 13 C 2.972647 3.308337 4.401984 4.655842 3.978657 14 H 1.079953 2.201009 3.347981 3.334327 2.240543 15 H 2.201009 1.079953 2.240544 3.334327 3.347980 16 H 3.910854 2.932600 3.160405 4.168991 4.610068 17 H 3.985708 3.539479 3.091346 3.291692 3.899564 18 H 3.539492 3.985717 3.899576 3.291711 3.091368 19 H 2.932620 3.910865 4.610081 4.169011 3.160432 20 H 2.838215 3.351033 4.651595 4.910557 4.036924 21 H 4.033643 4.398037 5.440840 5.639643 4.942969 22 H 3.351063 2.838237 4.036940 4.910577 4.651622 23 H 4.398045 4.033645 4.942962 5.639636 5.440842 6 7 8 9 10 6 O 0.000000 7 O 4.487664 0.000000 8 C 3.546082 4.363422 0.000000 9 C 4.363420 3.546101 1.440544 0.000000 10 C 4.973004 3.484788 2.425547 1.357500 0.000000 11 C 3.484764 4.973003 1.357500 2.425546 2.804822 12 C 4.622878 5.326600 2.510427 2.923994 2.580315 13 C 5.326588 4.622888 2.923997 2.510428 1.510632 14 H 4.493142 2.823919 4.006772 3.483333 2.650927 15 H 2.823920 4.493141 3.483326 4.006773 3.828981 16 H 3.230654 5.715561 2.120797 3.410832 3.882966 17 H 3.329331 4.715403 1.086629 2.181763 3.386902 18 H 4.715411 3.329359 2.181763 1.086629 2.121779 19 H 5.715570 3.230689 3.410832 2.120797 1.087766 20 H 5.646337 4.619693 3.820944 3.349086 2.157131 21 H 6.327188 5.461758 3.544760 3.047989 2.104248 22 H 4.619699 5.646367 3.349090 3.820952 3.352706 23 H 5.461744 6.327193 3.047975 3.544738 3.287021 11 12 13 14 15 11 C 0.000000 12 C 1.510632 0.000000 13 C 2.580316 1.560177 0.000000 14 H 3.828980 3.466683 2.787760 0.000000 15 H 2.650915 2.787760 3.466669 2.721638 0.000000 16 H 1.087766 2.227047 3.562072 4.584069 2.744366 17 H 2.121780 3.493387 4.010032 4.834608 4.075654 18 H 3.386902 4.010028 3.493388 4.075663 4.834614 19 H 3.882966 3.562072 2.227046 2.744384 4.584075 20 H 3.352695 2.205800 1.096052 2.288641 3.410253 21 H 3.287037 2.180532 1.098949 3.758874 4.507404 22 H 2.157131 1.096052 2.205800 3.410287 2.288660 23 H 2.104246 1.098949 2.180532 4.507418 3.758882 16 17 18 19 20 16 H 0.000000 17 H 2.444221 0.000000 18 H 4.275822 2.484706 0.000000 19 H 4.953680 4.275821 2.444220 0.000000 20 H 4.233519 4.890721 4.252484 2.507702 0.000000 21 H 4.236722 4.598691 3.936873 2.586047 1.739449 22 H 2.507698 4.252487 4.890731 4.233533 2.348594 23 H 2.586055 3.936861 4.598667 4.236707 2.892266 21 22 23 21 H 0.000000 22 H 2.892253 0.000000 23 H 2.273480 1.739450 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): 1.1971143 0.8186809 0.6325625 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 805.1889049645 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= 0.000193 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) = -612.692442316 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= 2.20D-01 1.11D-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= 1.19D-01 1.26D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.45D-03 7.43D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.03D-05 5.52D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.47D-08 1.99D-05. 53 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.52D-11 6.28D-07. 13 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.33D-14 1.73D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-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 -0.006293725 0.000376486 -0.005934183 2 6 -0.006293770 -0.000376529 -0.005934242 3 6 -0.001847860 -0.000163472 -0.000952422 4 8 -0.000536762 -0.000000018 0.000686756 5 6 -0.001847879 0.000163454 -0.000952358 6 8 0.000333783 0.000124245 0.001071142 7 8 0.000333810 -0.000124292 0.001071284 8 6 -0.000078151 0.000590783 -0.000034700 9 6 -0.000078280 -0.000590857 -0.000034784 10 6 0.006296231 -0.001567893 0.004653158 11 6 0.006296428 0.001568006 0.004653356 12 6 0.001557412 0.000050470 0.000885474 13 6 0.001557429 -0.000050394 0.000885594 14 1 -0.000274163 0.000001891 -0.000193339 15 1 -0.000274159 -0.000001896 -0.000193337 16 1 0.000752767 0.000162293 0.000517960 17 1 -0.000142417 0.000019724 -0.000092072 18 1 -0.000142434 -0.000019732 -0.000092084 19 1 0.000752750 -0.000162279 0.000517934 20 1 -0.000263282 0.000030307 0.000144015 21 1 0.000227789 0.000013981 -0.000408552 22 1 -0.000263314 -0.000030313 0.000144001 23 1 0.000227799 -0.000013967 -0.000408599 ------------------------------------------------------------------- Cartesian Forces: Max 0.006296428 RMS 0.002082412 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 = 0.000000673 at pt 45 Maximum DWI gradient std dev = 0.005036753 at pt 71 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27512 NET REACTION COORDINATE UP TO THIS POINT = 2.20092 # 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 -0.431575 -0.674606 -1.192196 2 6 0 -0.431572 0.674597 -1.192198 3 6 0 -1.457664 1.136602 -0.233165 4 8 0 -1.995585 0.000001 0.379457 5 6 0 -1.457668 -1.136605 -0.233163 6 8 0 -1.850201 2.244096 0.014852 7 8 0 -1.850211 -2.244096 0.014854 8 6 0 1.013648 0.721641 1.443994 9 6 0 1.013656 -0.721636 1.444000 10 6 0 1.525438 -1.405876 0.391617 11 6 0 1.525426 1.405878 0.391608 12 6 0 2.497362 0.780111 -0.580758 13 6 0 2.497360 -0.780107 -0.580762 14 1 0 0.071618 -1.361559 -1.856409 15 1 0 0.071622 1.361546 -1.856415 16 1 0 1.379118 2.481524 0.321058 17 1 0 0.440010 1.242989 2.205496 18 1 0 0.440028 -1.242985 2.205508 19 1 0 1.379141 -2.481524 0.321076 20 1 0 2.338915 -1.173592 -1.591569 21 1 0 3.496865 -1.136921 -0.295206 22 1 0 2.338937 1.173601 -1.591566 23 1 0 3.496863 1.136921 -0.295180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349203 0.000000 3 C 2.291959 1.478532 0.000000 4 O 2.317610 2.317610 1.398760 0.000000 5 C 1.478532 2.291958 2.273208 1.398760 0.000000 6 O 3.462410 2.435735 1.200891 2.278166 3.412438 7 O 2.435734 3.462410 3.412438 2.278166 1.200891 8 C 3.314766 3.006723 3.015366 3.272534 3.517575 9 C 3.006731 3.314768 3.517578 3.272543 3.015380 10 C 2.621663 3.265995 3.969061 3.791337 3.059703 11 C 3.265991 2.621651 3.059685 3.791326 3.969056 12 C 3.326970 2.993935 3.986244 4.660167 4.408728 13 C 2.993934 3.326960 4.408720 4.660165 3.986247 14 H 1.079948 2.200070 3.348797 3.335607 2.241484 15 H 2.200070 1.079948 2.241485 3.335607 3.348796 16 H 3.940774 2.972125 3.187994 4.189270 4.630915 17 H 3.997642 3.553456 3.091852 3.288093 3.900090 18 H 3.553468 3.997651 3.900101 3.288112 3.091873 19 H 2.972143 3.940784 4.630927 4.189289 3.188020 20 H 2.843255 3.354236 4.647179 4.904096 4.032454 21 H 4.055979 4.418010 5.451616 5.649316 4.954922 22 H 3.354266 2.843277 4.032469 4.904116 4.647206 23 H 4.418019 4.055982 4.954915 5.649310 5.451619 6 7 8 9 10 6 O 0.000000 7 O 4.488192 0.000000 8 C 3.544283 4.363453 0.000000 9 C 4.363451 3.544302 1.443277 0.000000 10 C 4.985899 3.498510 2.428118 1.355587 0.000000 11 C 3.498486 4.985898 1.355587 2.428117 2.811754 12 C 4.625938 5.329350 2.510866 2.925110 2.582380 13 C 5.329338 4.625948 2.925113 2.510867 1.510543 14 H 4.493969 2.823814 4.014948 3.491366 2.677532 15 H 2.823815 4.493968 3.491359 4.014949 3.850435 16 H 3.252481 5.731824 2.119373 3.413912 3.890792 17 H 3.323583 4.712089 1.086623 2.183735 3.388923 18 H 4.712096 3.323610 2.183735 1.086623 2.120107 19 H 5.731832 3.252516 3.413912 2.119373 1.087840 20 H 5.640024 4.612522 3.816135 3.342941 2.156091 21 H 6.333919 5.469296 3.556043 3.060004 2.104896 22 H 4.612528 5.640053 3.342945 3.816143 3.353877 23 H 5.469282 6.333924 3.059991 3.556023 3.289988 11 12 13 14 15 11 C 0.000000 12 C 1.510543 0.000000 13 C 2.582380 1.560217 0.000000 14 H 3.850434 3.478257 2.801711 0.000000 15 H 2.677520 2.801711 3.478243 2.723105 0.000000 16 H 1.087840 2.226780 3.563983 4.606539 2.775839 17 H 2.120107 3.494305 4.011090 4.839262 4.080305 18 H 3.388923 4.011087 3.494306 4.080313 4.839268 19 H 3.890793 3.563984 2.226779 2.775856 4.606545 20 H 3.353867 2.205402 1.096205 2.290439 3.411406 21 H 3.290003 2.180724 1.099031 3.770959 4.517965 22 H 2.156091 1.096205 2.205401 3.411439 2.290456 23 H 2.104894 1.099031 2.180724 4.517980 3.770966 16 17 18 19 20 16 H 0.000000 17 H 2.442745 0.000000 18 H 4.278435 2.485973 0.000000 19 H 4.963048 4.278434 2.442744 0.000000 20 H 4.235472 4.885019 4.245985 2.508000 0.000000 21 H 4.237662 4.611057 3.950833 2.583121 1.738606 22 H 2.507996 4.245989 4.885029 4.235486 2.347193 23 H 2.583128 3.950821 4.611034 4.237648 2.891355 21 22 23 21 H 0.000000 22 H 2.891342 0.000000 23 H 2.273842 1.738606 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): 1.1936559 0.8143967 0.6304698 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 804.0070430333 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) = -612.693852974 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= 2.21D-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= 1.20D-01 1.26D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.47D-03 7.48D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.03D-05 5.53D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.56D-08 1.99D-05. 53 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.68D-11 6.76D-07. 13 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.56D-14 1.94D-08. InvSVY: IOpt=1 It= 1 EMax= 7.77D-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 -0.006100083 0.000300328 -0.005672746 2 6 -0.006100115 -0.000300364 -0.005672789 3 6 -0.001864806 -0.000131996 -0.000980968 4 8 -0.000554365 -0.000000015 0.000563115 5 6 -0.001864822 0.000131979 -0.000980912 6 8 0.000284658 0.000121065 0.001117181 7 8 0.000284686 -0.000121107 0.001117320 8 6 -0.000013070 0.000504227 -0.000020761 9 6 -0.000013187 -0.000504295 -0.000020837 10 6 0.005991192 -0.001364553 0.004373353 11 6 0.005991361 0.001364651 0.004373525 12 6 0.001669445 0.000040514 0.000933752 13 6 0.001669459 -0.000040444 0.000933853 14 1 -0.000315054 0.000000994 -0.000242879 15 1 -0.000315051 -0.000000997 -0.000242877 16 1 0.000752525 0.000142796 0.000513533 17 1 -0.000107517 0.000021043 -0.000071148 18 1 -0.000107534 -0.000021049 -0.000071159 19 1 0.000752509 -0.000142784 0.000513508 20 1 -0.000241710 0.000034085 0.000150874 21 1 0.000221603 0.000007139 -0.000381881 22 1 -0.000241736 -0.000034089 0.000150863 23 1 0.000221611 -0.000007127 -0.000381921 ------------------------------------------------------------------- Cartesian Forces: Max 0.006100115 RMS 0.001997812 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 = 0.000000482 at pt 45 Maximum DWI gradient std dev = 0.004587817 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27513 NET REACTION COORDINATE UP TO THIS POINT = 2.47604 # 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 -0.446382 -0.673668 -1.205853 2 6 0 -0.446380 0.673659 -1.205855 3 6 0 -1.462228 1.136273 -0.235587 4 8 0 -1.996644 0.000000 0.380395 5 6 0 -1.462232 -1.136275 -0.235585 6 8 0 -1.849750 2.244361 0.016958 7 8 0 -1.849761 -2.244361 0.016960 8 6 0 1.013702 0.722843 1.443970 9 6 0 1.013711 -0.722839 1.443975 10 6 0 1.539845 -1.408993 0.402077 11 6 0 1.539833 1.408996 0.402068 12 6 0 2.501491 0.780109 -0.578409 13 6 0 2.501489 -0.780105 -0.578414 14 1 0 0.062395 -1.362091 -1.864314 15 1 0 0.062398 1.362078 -1.864319 16 1 0 1.400818 2.485952 0.335808 17 1 0 0.437212 1.243651 2.203679 18 1 0 0.437229 -1.243648 2.203691 19 1 0 1.400841 -2.485951 0.335825 20 1 0 2.332187 -1.172791 -1.587938 21 1 0 3.504468 -1.137280 -0.305494 22 1 0 2.332208 1.172800 -1.587935 23 1 0 3.504467 1.137280 -0.305469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347327 0.000000 3 C 2.291123 1.478979 0.000000 4 O 2.318043 2.318043 1.398624 0.000000 5 C 1.478979 2.291122 2.272548 1.398624 0.000000 6 O 3.461156 2.435534 1.200755 2.278337 3.412133 7 O 2.435533 3.461156 3.412132 2.278337 1.200755 8 C 3.332214 3.025861 3.020276 3.273511 3.522425 9 C 3.025868 3.332217 3.522428 3.273520 3.020289 10 C 2.659180 3.296661 3.987159 3.806900 3.081146 11 C 3.296657 2.659169 3.081128 3.806889 3.987155 12 C 3.346208 3.015786 3.994427 4.664879 4.416012 13 C 3.015784 3.346198 4.416003 4.664877 3.994431 14 H 1.079977 2.199249 3.349484 3.336712 2.242373 15 H 2.199249 1.079977 2.242374 3.336712 3.349484 16 H 3.971406 3.012187 3.216390 4.210070 4.652320 17 H 4.010207 3.567990 3.093449 3.285527 3.901532 18 H 3.568002 4.010216 3.901543 3.285545 3.093469 19 H 3.012205 3.971416 4.652331 4.210089 3.216415 20 H 2.848782 3.357945 4.643082 4.897810 4.028375 21 H 4.078578 4.438395 5.462783 5.659159 4.967193 22 H 3.357974 2.848802 4.028389 4.897830 4.643108 23 H 4.438404 4.078581 4.967186 5.659154 5.462786 6 7 8 9 10 6 O 0.000000 7 O 4.488722 0.000000 8 C 3.542702 4.363494 0.000000 9 C 4.363492 3.542721 1.445682 0.000000 10 C 4.998467 3.512205 2.430452 1.353949 0.000000 11 C 3.512182 4.998467 1.353949 2.430451 2.817989 12 C 4.629449 5.332474 2.511337 2.926155 2.584238 13 C 5.332461 4.629459 2.926158 2.511338 1.510504 14 H 4.494661 2.823815 4.024510 3.501203 2.705843 15 H 2.823816 4.494660 3.501197 4.024511 3.872756 16 H 3.275092 5.748373 2.118120 3.416756 3.897989 17 H 3.318639 4.709375 1.086619 2.185540 3.390884 18 H 4.709382 3.318665 2.185540 1.086619 2.118706 19 H 5.748381 3.275127 3.416757 2.118120 1.087911 20 H 5.633934 4.605719 3.811076 3.336665 2.154937 21 H 6.340909 5.476986 3.567156 3.071853 2.105761 22 H 4.605724 5.633963 3.336669 3.811084 3.354645 23 H 5.476972 6.340915 3.071840 3.567136 3.293003 11 12 13 14 15 11 C 0.000000 12 C 1.510504 0.000000 13 C 2.584239 1.560213 0.000000 14 H 3.872756 3.491671 2.818054 0.000000 15 H 2.705832 2.818054 3.491657 2.724169 0.000000 16 H 1.087911 2.226471 3.565726 4.630264 2.809808 17 H 2.118706 3.495159 4.012090 4.845508 4.086945 18 H 3.390884 4.012088 3.495160 4.086954 4.845515 19 H 3.897989 3.565726 2.226470 2.809825 4.630270 20 H 3.354635 2.204911 1.096360 2.294379 3.413779 21 H 3.293017 2.181015 1.099103 3.785278 4.530406 22 H 2.154938 1.096360 2.204910 3.413812 2.294395 23 H 2.105760 1.099103 2.181015 4.530421 3.785285 16 17 18 19 20 16 H 0.000000 17 H 2.441473 0.000000 18 H 4.281052 2.487299 0.000000 19 H 4.971903 4.281051 2.441472 0.000000 20 H 4.237292 4.879189 4.239379 2.508517 0.000000 21 H 4.238446 4.623078 3.964250 2.579816 1.737863 22 H 2.508513 4.239383 4.879199 4.237306 2.345592 23 H 2.579823 3.964239 4.623056 4.238432 2.890570 21 22 23 21 H 0.000000 22 H 2.890557 0.000000 23 H 2.274560 1.737864 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): 1.1902628 0.8099939 0.6283167 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 802.8102406250 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) = -612.695202486 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= 2.22D-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= 1.21D-01 1.26D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.48D-03 7.54D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.04D-05 5.53D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.63D-08 2.08D-05. 52 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.82D-11 7.17D-07. 14 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.77D-14 2.10D-08. InvSVY: IOpt=1 It= 1 EMax= 7.77D-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 -0.005849394 0.000235270 -0.005356815 2 6 -0.005849412 -0.000235300 -0.005356845 3 6 -0.001849420 -0.000102679 -0.000984951 4 8 -0.000570505 -0.000000013 0.000438472 5 6 -0.001849433 0.000102664 -0.000984902 6 8 0.000232353 0.000111688 0.001135595 7 8 0.000232383 -0.000111724 0.001135730 8 6 0.000063961 0.000425161 -0.000009775 9 6 0.000063855 -0.000425224 -0.000009843 10 6 0.005627775 -0.001160344 0.004058199 11 6 0.005627919 0.001160428 0.004058348 12 6 0.001749882 0.000033064 0.000966816 13 6 0.001749893 -0.000032999 0.000966901 14 1 -0.000345190 0.000000839 -0.000278884 15 1 -0.000345187 -0.000000842 -0.000278883 16 1 0.000734012 0.000120672 0.000497359 17 1 -0.000076556 0.000020835 -0.000053553 18 1 -0.000076571 -0.000020841 -0.000053564 19 1 0.000733997 -0.000120662 0.000497337 20 1 -0.000214901 0.000036167 0.000154900 21 1 0.000212727 0.000001557 -0.000348249 22 1 -0.000214923 -0.000036170 0.000154890 23 1 0.000212734 -0.000001546 -0.000348283 ------------------------------------------------------------------- Cartesian Forces: Max 0.005849412 RMS 0.001895067 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 = 0.000000324 at pt 33 Maximum DWI gradient std dev = 0.004340055 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27513 NET REACTION COORDINATE UP TO THIS POINT = 2.75117 # 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 -0.461307 -0.672882 -1.219427 2 6 0 -0.461305 0.672873 -1.219429 3 6 0 -1.466981 1.135991 -0.238129 4 8 0 -1.997794 0.000000 0.381149 5 6 0 -1.466985 -1.135994 -0.238127 6 8 0 -1.849376 2.244619 0.019195 7 8 0 -1.849387 -2.244620 0.019197 8 6 0 1.013961 0.723901 1.443988 9 6 0 1.013969 -0.723896 1.443993 10 6 0 1.554076 -1.411766 0.412260 11 6 0 1.554064 1.411769 0.412251 12 6 0 2.506032 0.780091 -0.575851 13 6 0 2.506029 -0.780087 -0.575855 14 1 0 0.051741 -1.362458 -1.873445 15 1 0 0.051745 1.362445 -1.873450 16 1 0 1.422953 2.490063 0.350753 17 1 0 0.435181 1.244318 2.202219 18 1 0 0.435198 -1.244315 2.202230 19 1 0 1.422976 -2.490063 0.350770 20 1 0 2.325940 -1.171917 -1.584014 21 1 0 3.512169 -1.137789 -0.315297 22 1 0 2.325960 1.171926 -1.584011 23 1 0 3.512167 1.137789 -0.315272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345754 0.000000 3 C 2.290491 1.479464 0.000000 4 O 2.318493 2.318493 1.398479 0.000000 5 C 1.479464 2.290490 2.271985 1.398479 0.000000 6 O 3.460164 2.435430 1.200624 2.278454 3.411889 7 O 2.435429 3.460163 3.411888 2.278454 1.200624 8 C 3.349805 3.045128 3.025625 3.274802 3.527579 9 C 3.045135 3.349808 3.527581 3.274811 3.025638 10 C 2.696316 3.327144 4.005104 3.822282 3.102558 11 C 3.327140 2.696305 3.102541 3.822271 4.005100 12 C 3.366068 3.038219 4.003192 4.669994 4.423833 13 C 3.038217 3.366058 4.423825 4.669992 4.003196 14 H 1.080033 2.198527 3.350078 3.337676 2.243230 15 H 2.198527 1.080033 2.243230 3.337676 3.350077 16 H 4.002515 3.052554 3.245306 4.231176 4.674058 17 H 4.023308 3.583003 3.096006 3.283899 3.903769 18 H 3.583015 4.023317 3.903779 3.283917 3.096026 19 H 3.052571 4.002524 4.674069 4.231195 3.245331 20 H 2.854943 3.362276 4.639406 4.891823 4.024796 21 H 4.101475 4.459197 5.474300 5.669153 4.979752 22 H 3.362305 2.854964 4.024809 4.891842 4.639432 23 H 4.459206 4.101478 4.979746 5.669148 5.474303 6 7 8 9 10 6 O 0.000000 7 O 4.489239 0.000000 8 C 3.541373 4.363588 0.000000 9 C 4.363586 3.541391 1.447797 0.000000 10 C 5.010703 3.525862 2.432542 1.352536 0.000000 11 C 3.525839 5.010703 1.352536 2.432541 2.823534 12 C 4.633411 5.335975 2.511808 2.927114 2.585888 13 C 5.335962 4.633421 2.927117 2.511810 1.510498 14 H 4.495257 2.823931 4.035358 3.512696 2.735669 15 H 2.823932 4.495256 3.512690 4.035359 3.895858 16 H 3.298229 5.765012 2.117018 3.419353 3.904516 17 H 3.314423 4.707178 1.086616 2.187183 3.392737 18 H 4.707185 3.314449 2.187183 1.086616 2.117528 19 H 5.765019 3.298263 3.419353 2.117018 1.087976 20 H 5.628167 4.599383 3.805812 3.330288 2.153697 21 H 6.348128 5.484819 3.577990 3.083408 2.106781 22 H 4.599388 5.628195 3.330292 3.805821 3.355051 23 H 5.484805 6.348135 3.083397 3.577971 3.296006 11 12 13 14 15 11 C 0.000000 12 C 1.510498 0.000000 13 C 2.585889 1.560178 0.000000 14 H 3.895859 3.506823 2.836622 0.000000 15 H 2.735659 2.836622 3.506809 2.724903 0.000000 16 H 1.087976 2.226131 3.567288 4.655019 2.845842 17 H 2.117528 3.495941 4.013020 4.853179 4.095370 18 H 3.392737 4.013017 3.495942 4.095378 4.853184 19 H 3.904517 3.567288 2.226130 2.845858 4.655023 20 H 3.355041 2.204350 1.096516 2.300447 3.417415 21 H 3.296019 2.181390 1.099162 3.801692 4.544617 22 H 2.153697 1.096516 2.204350 3.417447 2.300463 23 H 2.106780 1.099162 2.181391 4.544633 3.801698 16 17 18 19 20 16 H 0.000000 17 H 2.440390 0.000000 18 H 4.283597 2.488633 0.000000 19 H 4.980126 4.283597 2.440389 0.000000 20 H 4.238963 4.873266 4.232705 2.509231 0.000000 21 H 4.239075 4.634671 3.977064 2.576240 1.737224 22 H 2.509227 4.232709 4.873276 4.238976 2.343843 23 H 2.576247 3.977054 4.634650 4.239061 2.889910 21 22 23 21 H 0.000000 22 H 2.889898 0.000000 23 H 2.275578 1.737225 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): 1.1869515 0.8054787 0.6261038 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 801.6026017309 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) = -612.696480101 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= 2.22D-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= 1.21D-01 1.26D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.50D-03 7.59D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.04D-05 5.52D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.68D-08 2.13D-05. 52 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.92D-11 7.52D-07. 13 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.95D-14 2.24D-08. 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 -0.005563841 0.000180835 -0.005010791 2 6 -0.005563850 -0.000180860 -0.005010810 3 6 -0.001809910 -0.000076854 -0.000968615 4 8 -0.000585748 -0.000000010 0.000321341 5 6 -0.001809921 0.000076839 -0.000968572 6 8 0.000180155 0.000097947 0.001128772 7 8 0.000180187 -0.000097978 0.001128902 8 6 0.000147056 0.000355225 -0.000000457 9 6 0.000146963 -0.000355283 -0.000000516 10 6 0.005234496 -0.000967920 0.003727630 11 6 0.005234617 0.000967990 0.003727758 12 6 0.001801357 0.000027699 0.000986497 13 6 0.001801365 -0.000027640 0.000986567 14 1 -0.000365104 0.000001066 -0.000302270 15 1 -0.000365101 -0.000001069 -0.000302268 16 1 0.000701339 0.000097994 0.000472247 17 1 -0.000050289 0.000019481 -0.000039611 18 1 -0.000050303 -0.000019486 -0.000039621 19 1 0.000701324 -0.000097984 0.000472226 20 1 -0.000184943 0.000036729 0.000156292 21 1 0.000202553 -0.000002585 -0.000310479 22 1 -0.000184961 -0.000036730 0.000156284 23 1 0.000202559 0.000002594 -0.000310506 ------------------------------------------------------------------- Cartesian Forces: Max 0.005563850 RMS 0.001782423 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 = 0.000000203 at pt 33 Maximum DWI gradient std dev = 0.004231991 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27513 NET REACTION COORDINATE UP TO THIS POINT = 3.02630 # 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 -0.476366 -0.672222 -1.232910 2 6 0 -0.476364 0.672213 -1.232912 3 6 0 -1.471910 1.135753 -0.240768 4 8 0 -1.999052 0.000000 0.381723 5 6 0 -1.471914 -1.135756 -0.240766 6 8 0 -1.849084 2.244865 0.021540 7 8 0 -1.849094 -2.244866 0.021543 8 6 0 1.014463 0.724830 1.444045 9 6 0 1.014471 -0.724825 1.444050 10 6 0 1.568124 -1.414207 0.422164 11 6 0 1.568112 1.414210 0.422156 12 6 0 2.510982 0.780063 -0.573081 13 6 0 2.510980 -0.780058 -0.573086 14 1 0 0.039786 -1.362691 -1.883659 15 1 0 0.039790 1.362679 -1.883664 16 1 0 1.445288 2.493818 0.365741 17 1 0 0.433833 1.244967 2.201052 18 1 0 0.433849 -1.244964 2.201063 19 1 0 1.445310 -2.493817 0.365757 20 1 0 2.320281 -1.170993 -1.579810 21 1 0 3.519965 -1.138416 -0.324507 22 1 0 2.320301 1.171002 -1.579807 23 1 0 3.519964 1.138416 -0.324483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344434 0.000000 3 C 2.290027 1.479977 0.000000 4 O 2.318942 2.318942 1.398323 0.000000 5 C 1.479976 2.290027 2.271509 1.398323 0.000000 6 O 3.459392 2.435415 1.200498 2.278517 3.411694 7 O 2.435414 3.459391 3.411694 2.278517 1.200498 8 C 3.367552 3.064544 3.031419 3.276458 3.533049 9 C 3.064551 3.367555 3.533051 3.276466 3.031431 10 C 2.733084 3.357432 4.022882 3.837494 3.123915 11 C 3.357429 2.733074 3.123898 3.837484 4.022878 12 C 3.386555 3.061249 4.012527 4.675527 4.432184 13 C 3.061247 3.386545 4.432175 4.675525 4.012531 14 H 1.080110 2.197889 3.350603 3.338524 2.244067 15 H 2.197889 1.080110 2.244068 3.338524 3.350603 16 H 4.033887 3.093006 3.274483 4.252395 4.695927 17 H 4.036851 3.598418 3.099397 3.283112 3.906684 18 H 3.598429 4.036859 3.906695 3.283130 3.099417 19 H 3.093022 4.033896 4.695937 4.252413 3.274508 20 H 2.861878 3.367338 4.636251 4.886253 4.021818 21 H 4.124706 4.480426 5.486134 5.679287 4.992582 22 H 3.367367 2.861898 4.021832 4.886272 4.636276 23 H 4.480435 4.124709 4.992576 5.679283 5.486138 6 7 8 9 10 6 O 0.000000 7 O 4.489731 0.000000 8 C 3.540329 4.363778 0.000000 9 C 4.363776 3.540347 1.449655 0.000000 10 C 5.022611 3.539473 2.434391 1.351307 0.000000 11 C 3.539451 5.022611 1.351307 2.434391 2.828417 12 C 4.637823 5.339853 2.512254 2.927978 2.587337 13 C 5.339841 4.637833 2.927980 2.512255 1.510511 14 H 4.495784 2.824163 4.047389 3.525696 2.766820 15 H 2.824163 4.495784 3.525690 4.047389 3.919661 16 H 3.321648 5.781570 2.116051 3.421699 3.910362 17 H 3.310858 4.705417 1.086616 2.188669 3.394446 18 H 4.705423 3.310882 2.188669 1.086616 2.116531 19 H 5.781577 3.321681 3.421699 2.116051 1.088036 20 H 5.622812 4.593607 3.800395 3.323843 2.152392 21 H 6.355551 5.492793 3.588454 3.094568 2.107904 22 H 4.593611 5.622840 3.323848 3.800403 3.355140 23 H 5.492780 6.355558 3.094557 3.588436 3.298946 11 12 13 14 15 11 C 0.000000 12 C 1.510511 0.000000 13 C 2.587338 1.560121 0.000000 14 H 3.919661 3.523609 2.857248 0.000000 15 H 2.766809 2.857247 3.523595 2.725370 0.000000 16 H 1.088036 2.225769 3.568664 4.680588 2.883527 17 H 2.116531 3.496641 4.013864 4.862100 4.105366 18 H 3.394446 4.013862 3.496642 4.105374 4.862106 19 H 3.910363 3.568664 2.225769 2.883543 4.680592 20 H 3.355130 2.203744 1.096672 2.308621 3.422347 21 H 3.298959 2.181833 1.099210 3.820066 4.560490 22 H 2.152392 1.096672 2.203743 3.422379 2.308636 23 H 2.107903 1.099210 2.181833 4.560505 3.820072 16 17 18 19 20 16 H 0.000000 17 H 2.439476 0.000000 18 H 4.286013 2.489930 0.000000 19 H 4.987636 4.286012 2.439475 0.000000 20 H 4.240474 4.867285 4.226002 2.510113 0.000000 21 H 4.239558 4.645769 3.989231 2.572502 1.736689 22 H 2.510108 4.226006 4.867295 4.240487 2.341995 23 H 2.572509 3.989221 4.645749 4.239545 2.889369 21 22 23 21 H 0.000000 22 H 2.889357 0.000000 23 H 2.276832 1.736690 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): 1.1837338 0.8008566 0.6238309 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 800.3872025498 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) = -612.697679761 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= 2.23D-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= 1.22D-01 1.26D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.52D-03 7.65D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.04D-05 5.49D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.73D-08 2.07D-05. 51 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.00D-11 7.82D-07. 13 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.13D-14 2.47D-08. 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 -0.005256952 0.000137398 -0.004650220 2 6 -0.005256955 -0.000137419 -0.004650231 3 6 -0.001752384 -0.000055340 -0.000937461 4 8 -0.000599875 -0.000000008 0.000217769 5 6 -0.001752393 0.000055327 -0.000937424 6 8 0.000130114 0.000082060 0.001100057 7 8 0.000130148 -0.000082086 0.001100181 8 6 0.000231376 0.000295236 0.000008813 9 6 0.000231295 -0.000295288 0.000008762 10 6 0.004829364 -0.000795235 0.003394154 11 6 0.004829466 0.000795295 0.003394265 12 6 0.001826923 0.000024119 0.000994312 13 6 0.001826928 -0.000024066 0.000994368 14 1 -0.000376267 0.000001500 -0.000314778 15 1 -0.000376264 -0.000001502 -0.000314775 16 1 0.000658456 0.000076373 0.000440914 17 1 -0.000028869 0.000017453 -0.000029017 18 1 -0.000028882 -0.000017458 -0.000029026 19 1 0.000658443 -0.000076364 0.000440896 20 1 -0.000153828 0.000036188 0.000155317 21 1 0.000191997 -0.000005373 -0.000271082 22 1 -0.000153842 -0.000036189 0.000155310 23 1 0.000192002 0.000005381 -0.000271105 ------------------------------------------------------------------- Cartesian Forces: Max 0.005256955 RMS 0.001665066 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 = 0.000000131 at pt 28 Maximum DWI gradient std dev = 0.004207584 at pt 71 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27513 NET REACTION COORDINATE UP TO THIS POINT = 3.30143 # 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 -0.491573 -0.671666 -1.246293 2 6 0 -0.491571 0.671657 -1.246295 3 6 0 -1.477007 1.135551 -0.243487 4 8 0 -2.000430 0.000000 0.382125 5 6 0 -1.477012 -1.135554 -0.243485 6 8 0 -1.848878 2.245094 0.023969 7 8 0 -1.848888 -2.245094 0.023972 8 6 0 1.015243 0.725647 1.444143 9 6 0 1.015250 -0.725643 1.444148 10 6 0 1.581980 -1.416341 0.431785 11 6 0 1.581969 1.416344 0.431777 12 6 0 2.516341 0.780028 -0.570098 13 6 0 2.516339 -0.780024 -0.570102 14 1 0 0.026636 -1.362818 -1.894832 15 1 0 0.026640 1.362805 -1.894836 16 1 0 1.467613 2.497198 0.380633 17 1 0 0.433087 1.245581 2.200118 18 1 0 0.433103 -1.245578 2.200128 19 1 0 1.467634 -2.497197 0.380648 20 1 0 2.315298 -1.170036 -1.575340 21 1 0 3.527865 -1.139132 -0.333040 22 1 0 2.315318 1.170046 -1.575338 23 1 0 3.527865 1.139132 -0.333018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343323 0.000000 3 C 2.289701 1.480509 0.000000 4 O 2.319382 2.319382 1.398155 0.000000 5 C 1.480508 2.289701 2.271105 1.398155 0.000000 6 O 3.458804 2.435479 1.200377 2.278527 3.411538 7 O 2.435478 3.458804 3.411538 2.278528 1.200377 8 C 3.385472 3.084130 3.037668 3.278525 3.538854 9 C 3.084137 3.385475 3.538856 3.278533 3.037680 10 C 2.769496 3.387521 4.040488 3.852552 3.145196 11 C 3.387518 2.769486 3.145180 3.852542 4.040485 12 C 3.407669 3.084886 4.022425 4.681496 4.441058 13 C 3.084884 3.407659 4.441050 4.681494 4.022429 14 H 1.080201 2.197322 3.351079 3.339282 2.244894 15 H 2.197322 1.080201 2.244895 3.339282 3.351078 16 H 4.065341 3.133352 3.303694 4.273561 4.717756 17 H 4.050750 3.614159 3.103510 3.283074 3.910176 18 H 3.614169 4.050758 3.910186 3.283091 3.103529 19 H 3.133368 4.065349 4.717766 4.273578 3.303718 20 H 2.869699 3.373221 4.633697 4.881206 4.019533 21 H 4.148306 4.502095 5.498268 5.689564 5.005680 22 H 3.373249 2.869719 4.019546 4.881224 4.633723 23 H 4.502104 4.148309 5.005674 5.689560 5.498272 6 7 8 9 10 6 O 0.000000 7 O 4.490188 0.000000 8 C 3.539605 4.364108 0.000000 9 C 4.364105 3.539622 1.451290 0.000000 10 C 5.034203 3.553027 2.436015 1.350231 0.000000 11 C 3.553005 5.034204 1.350231 2.436015 2.832684 12 C 4.642680 5.344110 2.512652 2.928738 2.588598 13 C 5.344098 4.642690 2.928740 2.512654 1.510531 14 H 4.496262 2.824502 4.060515 3.540076 2.799126 15 H 2.824503 4.496261 3.540069 4.060515 3.944097 16 H 3.345128 5.797907 2.115204 3.423799 3.915544 17 H 3.307872 4.704023 1.086616 2.190006 3.395995 18 H 4.704030 3.307896 2.190006 1.086616 2.115684 19 H 5.797913 3.345160 3.423799 2.115204 1.088090 20 H 5.617942 4.588464 3.794870 3.317366 2.151040 21 H 6.363160 5.500917 3.598479 3.105255 2.109093 22 H 4.588468 5.617970 3.317371 3.794879 3.354954 23 H 5.500905 6.363168 3.105244 3.598463 3.301792 11 12 13 14 15 11 C 0.000000 12 C 1.510531 0.000000 13 C 2.588598 1.560052 0.000000 14 H 3.944098 3.541941 2.879788 0.000000 15 H 2.799115 2.879787 3.541926 2.725623 0.000000 16 H 1.088090 2.225397 3.569861 4.706791 2.922501 17 H 2.115684 3.497254 4.014615 4.872121 4.116745 18 H 3.395995 4.014613 3.497255 4.116753 4.872126 19 H 3.915544 3.569862 2.225397 2.922516 4.706794 20 H 3.354945 2.203107 1.096827 2.318883 3.428603 21 H 3.301805 2.182327 1.099246 3.840291 4.577934 22 H 2.151040 1.096827 2.203107 3.428635 2.318897 23 H 2.109092 1.099246 2.182328 4.577950 3.840297 16 17 18 19 20 16 H 0.000000 17 H 2.438712 0.000000 18 H 4.288257 2.491159 0.000000 19 H 4.994395 4.288256 2.438711 0.000000 20 H 4.241817 4.861277 4.219304 2.511131 0.000000 21 H 4.239914 4.656329 4.000728 2.568705 1.736255 22 H 2.511127 4.219308 4.861287 4.241829 2.340082 23 H 2.568711 4.000719 4.656310 4.239901 2.888934 21 22 23 21 H 0.000000 22 H 2.888923 0.000000 23 H 2.278264 1.736256 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): 1.1806166 0.7961328 0.6214971 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 799.1659629070 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) = -612.698798320 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= 2.23D-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= 1.23D-01 1.26D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.53D-03 7.72D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.05D-05 5.45D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.76D-08 2.11D-05. 51 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.07D-11 8.06D-07. 13 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.25D-14 2.26D-08. 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 -0.004935428 0.000103473 -0.004284101 2 6 -0.004935427 -0.000103490 -0.004284107 3 6 -0.001681660 -0.000037819 -0.000895404 4 8 -0.000611210 -0.000000006 0.000130155 5 6 -0.001681667 0.000037807 -0.000895372 6 8 0.000083715 0.000065179 0.001052421 7 8 0.000083752 -0.000065201 0.001052538 8 6 0.000312912 0.000244853 0.000019507 9 6 0.000312843 -0.000244900 0.000019463 10 6 0.004422325 -0.000645827 0.003065405 11 6 0.004422412 0.000645876 0.003065500 12 6 0.001828793 0.000021761 0.000991046 13 6 0.001828794 -0.000021713 0.000991089 14 1 -0.000380076 0.000001958 -0.000318537 15 1 -0.000380073 -0.000001959 -0.000318535 16 1 0.000608483 0.000056918 0.000405502 17 1 -0.000011830 0.000015107 -0.000021247 18 1 -0.000011841 -0.000015111 -0.000021255 19 1 0.000608470 -0.000056912 0.000405485 20 1 -0.000123087 0.000034939 0.000152162 21 1 0.000181446 -0.000007110 -0.000231928 22 1 -0.000123097 -0.000034938 0.000152157 23 1 0.000181450 0.000007116 -0.000231945 ------------------------------------------------------------------- Cartesian Forces: Max 0.004935428 RMS 0.001545783 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 = 0.000000088 at pt 27 Maximum DWI gradient std dev = 0.004230231 at pt 71 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27513 NET REACTION COORDINATE UP TO THIS POINT = 3.57656 # 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 -0.506934 -0.671196 -1.259568 2 6 0 -0.506932 0.671187 -1.259570 3 6 0 -1.482268 1.135379 -0.246273 4 8 0 -2.001942 0.000000 0.382370 5 6 0 -1.482272 -1.135381 -0.246271 6 8 0 -1.848763 2.245301 0.026457 7 8 0 -1.848772 -2.245302 0.026461 8 6 0 1.016335 0.726369 1.444291 9 6 0 1.016342 -0.726365 1.444295 10 6 0 1.595636 -1.418197 0.441120 11 6 0 1.595625 1.418200 0.441112 12 6 0 2.522107 0.779993 -0.566900 13 6 0 2.522105 -0.779988 -0.566904 14 1 0 0.012372 -1.362858 -1.906855 15 1 0 0.012376 1.362845 -1.906860 16 1 0 1.489737 2.500203 0.395310 17 1 0 0.432876 1.246150 2.199368 18 1 0 0.432892 -1.246147 2.199378 19 1 0 1.489758 -2.500202 0.395325 20 1 0 2.311062 -1.169056 -1.570625 21 1 0 3.535884 -1.139913 -0.340835 22 1 0 2.311082 1.169066 -1.570623 23 1 0 3.535883 1.139914 -0.340813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342383 0.000000 3 C 2.289488 1.481055 0.000000 4 O 2.319809 2.319809 1.397976 0.000000 5 C 1.481055 2.289488 2.270760 1.397976 0.000000 6 O 3.458370 2.435613 1.200262 2.278489 3.411409 7 O 2.435613 3.458370 3.411409 2.278490 1.200262 8 C 3.403584 3.103908 3.044390 3.281048 3.545017 9 C 3.103915 3.403587 3.545019 3.281056 3.044402 10 C 2.805557 3.417405 4.057924 3.867467 3.166387 11 C 3.417403 2.805547 3.166372 3.867457 4.057921 12 C 3.429406 3.109133 4.032880 4.687912 4.450451 13 C 3.109131 3.429396 4.450442 4.687910 4.032883 14 H 1.080303 2.196814 3.351517 3.339969 2.245718 15 H 2.196814 1.080303 2.245718 3.339969 3.351517 16 H 4.096717 3.173423 3.332745 4.294532 4.739403 17 H 4.064935 3.630161 3.108248 3.283703 3.914158 18 H 3.630172 4.064943 3.914168 3.283720 3.108266 19 H 3.173438 4.096724 4.739412 4.294548 3.332768 20 H 2.878493 3.379991 4.631812 4.876770 4.018014 21 H 4.172306 4.524214 5.510693 5.699994 5.019049 22 H 3.380019 2.878513 4.018026 4.876788 4.631837 23 H 4.524223 4.172310 5.019043 5.699991 5.510697 6 7 8 9 10 6 O 0.000000 7 O 4.490603 0.000000 8 C 3.539236 4.364620 0.000000 9 C 4.364618 3.539252 1.452734 0.000000 10 C 5.045498 3.566510 2.437438 1.349287 0.000000 11 C 3.566488 5.045499 1.349287 2.437438 2.836397 12 C 4.647979 5.348745 2.512989 2.929394 2.589690 13 C 5.348732 4.647989 2.929396 2.512990 1.510552 14 H 4.496702 2.824938 4.074676 3.555740 2.832450 15 H 2.824939 4.496702 3.555734 4.074676 3.969120 16 H 3.368472 5.813907 2.114464 3.425670 3.920099 17 H 3.305407 4.702944 1.086618 2.191205 3.397380 18 H 4.702950 3.305431 2.191205 1.086618 2.114958 19 H 5.813913 3.368504 3.425670 2.114464 1.088137 20 H 5.613613 4.584017 3.789284 3.310894 2.149656 21 H 6.370949 5.509203 3.608020 3.115413 2.110322 22 H 4.584021 5.613641 3.310899 3.789292 3.354534 23 H 5.509190 6.370957 3.115403 3.608004 3.304528 11 12 13 14 15 11 C 0.000000 12 C 1.510552 0.000000 13 C 2.589690 1.559981 0.000000 14 H 3.969121 3.561749 2.904129 0.000000 15 H 2.832439 2.904128 3.561735 2.725703 0.000000 16 H 1.088136 2.225031 3.570896 4.733478 2.962459 17 H 2.114958 3.497775 4.015268 4.883115 4.129352 18 H 3.397380 4.015266 3.497776 4.129359 4.883120 19 H 3.920099 3.570896 2.225030 2.962474 4.733481 20 H 3.354524 2.202452 1.096981 2.331220 3.436209 21 H 3.304540 2.182861 1.099272 3.862286 4.596883 22 H 2.149657 1.096981 2.202451 3.436241 2.331234 23 H 2.110321 1.099272 2.182862 4.596899 3.862292 16 17 18 19 20 16 H 0.000000 17 H 2.438080 0.000000 18 H 4.290306 2.492297 0.000000 19 H 5.000405 4.290305 2.438079 0.000000 20 H 4.242987 4.855270 4.212647 2.512259 0.000000 21 H 4.240173 4.666324 4.011549 2.564946 1.735920 22 H 2.512255 4.212651 4.855281 4.242999 2.338122 23 H 2.564952 4.011541 4.666306 4.240161 2.888592 21 22 23 21 H 0.000000 22 H 2.888580 0.000000 23 H 2.279826 1.735920 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): 1.1776019 0.7913117 0.6191010 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 797.9398557808 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) = -612.699834405 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= 2.23D-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= 1.23D-01 1.26D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.55D-03 7.78D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.05D-05 5.44D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.79D-08 2.26D-05. 51 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.12D-11 8.25D-07. 13 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.35D-14 2.56D-08. 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 -0.004604326 0.000077558 -0.003919198 2 6 -0.004604322 -0.000077573 -0.003919200 3 6 -0.001600112 -0.000023981 -0.000845767 4 8 -0.000617799 -0.000000005 0.000058905 5 6 -0.001600116 0.000023971 -0.000845738 6 8 0.000041466 0.000048307 0.000988659 7 8 0.000041505 -0.000048325 0.000988769 8 6 0.000388348 0.000202947 0.000032203 9 6 0.000388290 -0.000202989 0.000032166 10 6 0.004020388 -0.000520028 0.002747591 11 6 0.004020461 0.000520068 0.002747674 12 6 0.001808239 0.000020279 0.000977248 13 6 0.001808235 -0.000020236 0.000977278 14 1 -0.000377602 0.000002372 -0.000315001 15 1 -0.000377599 -0.000002373 -0.000314999 16 1 0.000553867 0.000040284 0.000367587 17 1 0.000001454 0.000012705 -0.000015587 18 1 0.000001444 -0.000012709 -0.000015594 19 1 0.000553855 -0.000040278 0.000367572 20 1 -0.000093746 0.000033247 0.000147017 21 1 0.000170908 -0.000008036 -0.000194294 22 1 -0.000093752 -0.000033246 0.000147012 23 1 0.000170912 0.000008041 -0.000194306 ------------------------------------------------------------------- Cartesian Forces: Max 0.004604326 RMS 0.001426484 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 = 0.000000049 at pt 26 Maximum DWI gradient std dev = 0.004264207 at pt 71 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27513 NET REACTION COORDINATE UP TO THIS POINT = 3.85169 # 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 -0.522451 -0.670796 -1.272729 2 6 0 -0.522449 0.670787 -1.272731 3 6 0 -1.487685 1.135229 -0.249116 4 8 0 -2.003593 0.000000 0.382471 5 6 0 -1.487689 -1.135232 -0.249114 6 8 0 -1.848741 2.245486 0.028976 7 8 0 -1.848751 -2.245486 0.028980 8 6 0 1.017768 0.727010 1.444501 9 6 0 1.017776 -0.727006 1.444505 10 6 0 1.609082 -1.419810 0.450168 11 6 0 1.609071 1.419813 0.450161 12 6 0 2.528274 0.779959 -0.563488 13 6 0 2.528272 -0.779954 -0.563492 14 1 0 -0.002930 -1.362831 -1.919629 15 1 0 -0.002926 1.362818 -1.919634 16 1 0 1.511485 2.502846 0.409662 17 1 0 0.433142 1.246666 2.198765 18 1 0 0.433158 -1.246663 2.198775 19 1 0 1.511506 -2.502844 0.409677 20 1 0 2.307630 -1.168058 -1.565685 21 1 0 3.544032 -1.140737 -0.347843 22 1 0 2.307649 1.168068 -1.565683 23 1 0 3.544031 1.140739 -0.347821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341584 0.000000 3 C 2.289364 1.481612 0.000000 4 O 2.320223 2.320223 1.397787 0.000000 5 C 1.481612 2.289364 2.270461 1.397787 0.000000 6 O 3.458060 2.435809 1.200152 2.278408 3.411297 7 O 2.435809 3.458060 3.411296 2.278408 1.200152 8 C 3.421911 3.123904 3.051602 3.284063 3.551562 9 C 3.123910 3.421913 3.551564 3.284071 3.051614 10 C 2.841272 3.447086 4.075192 3.882250 3.187471 11 C 3.447083 2.841262 3.187456 3.882241 4.075189 12 C 3.451758 3.133983 4.043881 4.694783 4.460353 13 C 3.133981 3.451748 4.460344 4.694781 4.043884 14 H 1.080414 2.196356 3.351927 3.340603 2.246538 15 H 2.196356 1.080414 2.246539 3.340603 3.351927 16 H 4.127874 3.213063 3.361456 4.315177 4.760741 17 H 4.079349 3.646378 3.113537 3.284931 3.918564 18 H 3.646388 4.079356 3.918573 3.284947 3.113555 19 H 3.213078 4.127881 4.760749 4.315193 3.361479 20 H 2.888330 3.387701 4.630648 4.873019 4.017323 21 H 4.196730 4.546790 5.523400 5.710585 5.032693 22 H 3.387729 2.888349 4.017335 4.873037 4.630673 23 H 4.546800 4.196733 5.032687 5.710582 5.523405 6 7 8 9 10 6 O 0.000000 7 O 4.490972 0.000000 8 C 3.539259 4.365360 0.000000 9 C 4.365358 3.539275 1.454016 0.000000 10 C 5.056514 3.579909 2.438686 1.348454 0.000000 11 C 3.579888 5.056515 1.348454 2.438685 2.839623 12 C 4.653712 5.353754 2.513255 2.929946 2.590636 13 C 5.353741 4.653722 2.929948 2.513256 1.510573 14 H 4.497113 2.825458 4.089820 3.572606 2.866664 15 H 2.825459 4.497113 3.572600 4.089820 3.994690 16 H 3.391501 5.829474 2.113822 3.427331 3.924079 17 H 3.303425 4.702141 1.086620 2.192279 3.398606 18 H 4.702147 3.303447 2.192279 1.086621 2.114333 19 H 5.829479 3.391532 3.427331 2.113822 1.088174 20 H 5.609870 4.580317 3.783681 3.304466 2.148257 21 H 6.378910 5.517660 3.617041 3.125005 2.111571 22 H 4.580321 5.609898 3.304471 3.783690 3.353917 23 H 5.517648 6.378918 3.124995 3.617025 3.307147 11 12 13 14 15 11 C 0.000000 12 C 1.510573 0.000000 13 C 2.590637 1.559914 0.000000 14 H 3.994691 3.582968 2.930159 0.000000 15 H 2.866655 2.930158 3.582953 2.725648 0.000000 16 H 1.088174 2.224684 3.571787 4.760516 3.003119 17 H 2.114333 3.498204 4.015821 4.894977 4.143049 18 H 3.398606 4.015819 3.498205 4.143056 4.894982 19 H 3.924080 3.571787 2.224684 3.003134 4.760518 20 H 3.353908 2.201785 1.097132 2.345612 3.445182 21 H 3.307159 2.183425 1.099290 3.885971 4.617274 22 H 2.148258 1.097132 2.201784 3.445214 2.345626 23 H 2.111570 1.099290 2.183425 4.617291 3.885977 16 17 18 19 20 16 H 0.000000 17 H 2.437560 0.000000 18 H 4.292148 2.493329 0.000000 19 H 5.005691 4.292148 2.437560 0.000000 20 H 4.243982 4.849297 4.206065 2.513468 0.000000 21 H 4.240373 4.675739 4.021694 2.561314 1.735677 22 H 2.513464 4.206069 4.849308 4.243994 2.336126 23 H 2.561320 4.021685 4.675722 4.240361 2.888326 21 22 23 21 H 0.000000 22 H 2.888315 0.000000 23 H 2.281476 1.735678 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): 1.1746887 0.7863984 0.6166421 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 796.7094103209 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) = -612.700788085 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= 2.24D-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= 1.24D-01 1.25D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.57D-03 7.86D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.06D-05 5.45D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.82D-08 2.55D-05. 52 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.15D-11 8.40D-07. 13 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.42D-14 2.54D-08. InvSVY: IOpt=1 It= 1 EMax= 1.17D-15 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 -0.004269708 0.000057425 -0.003562006 2 6 -0.004269702 -0.000057438 -0.003562006 3 6 -0.001509887 -0.000013223 -0.000791057 4 8 -0.000617392 -0.000000003 0.000003154 5 6 -0.001509889 0.000013214 -0.000791031 6 8 0.000003580 0.000031971 0.000911482 7 8 0.000003621 -0.000031985 0.000911584 8 6 0.000455024 0.000168373 0.000047425 9 6 0.000454975 -0.000168411 0.000047394 10 6 0.003629968 -0.000415974 0.002445507 11 6 0.003630030 0.000416007 0.002445579 12 6 0.001766821 0.000019312 0.000953805 13 6 0.001766810 -0.000019275 0.000953821 14 1 -0.000369584 0.000002763 -0.000305151 15 1 -0.000369581 -0.000002764 -0.000305149 16 1 0.000496929 0.000026853 0.000328584 17 1 0.000011636 0.000010376 -0.000011382 18 1 0.000011628 -0.000010379 -0.000011388 19 1 0.000496919 -0.000026849 0.000328571 20 1 -0.000066534 0.000031217 0.000140218 21 1 0.000160435 -0.000008342 -0.000159079 22 1 -0.000066536 -0.000031214 0.000140215 23 1 0.000160439 0.000008346 -0.000159087 ------------------------------------------------------------------- Cartesian Forces: Max 0.004269708 RMS 0.001308962 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 = 0.000000013 at pt 22 Maximum DWI gradient std dev = 0.004284310 at pt 71 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27513 NET REACTION COORDINATE UP TO THIS POINT = 4.12682 # 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 -0.538127 -0.670454 -1.285770 2 6 0 -0.538125 0.670445 -1.285772 3 6 0 -1.493252 1.135097 -0.252008 4 8 0 -2.005385 0.000000 0.382445 5 6 0 -1.493256 -1.135100 -0.252005 6 8 0 -1.848819 2.245644 0.031493 7 8 0 -1.848829 -2.245645 0.031497 8 6 0 1.019570 0.727583 1.444792 9 6 0 1.019577 -0.727580 1.444797 10 6 0 1.622310 -1.421212 0.458930 11 6 0 1.622300 1.421215 0.458923 12 6 0 2.534831 0.779931 -0.559862 13 6 0 2.534829 -0.779926 -0.559866 14 1 0 -0.019187 -1.362755 -1.933045 15 1 0 -0.019183 1.362742 -1.933049 16 1 0 1.532700 2.505149 0.423591 17 1 0 0.433843 1.247126 2.198286 18 1 0 0.433858 -1.247123 2.198295 19 1 0 1.532720 -2.505146 0.423605 20 1 0 2.305047 -1.167050 -1.560545 21 1 0 3.552320 -1.141587 -0.354024 22 1 0 2.305066 1.167059 -1.560543 23 1 0 3.552320 1.141588 -0.354003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340899 0.000000 3 C 2.289310 1.482173 0.000000 4 O 2.320624 2.320624 1.397589 0.000000 5 C 1.482173 2.289310 2.270198 1.397590 0.000000 6 O 3.457849 2.436054 1.200048 2.278288 3.411191 7 O 2.436053 3.457849 3.411191 2.278288 1.200048 8 C 3.440479 3.144146 3.059325 3.287599 3.558512 9 C 3.144153 3.440481 3.558514 3.287606 3.059337 10 C 2.876648 3.476563 4.092295 3.896905 3.208433 11 C 3.476561 2.876639 3.208418 3.896895 4.092292 12 C 3.474713 3.159429 4.055412 4.702105 4.470750 13 C 3.159427 3.474703 4.470741 4.702103 4.055416 14 H 1.080530 2.195942 3.352315 3.341194 2.247354 15 H 2.195942 1.080530 2.247354 3.341194 3.352315 16 H 4.158689 3.252134 3.389669 4.335378 4.781658 17 H 4.093956 3.662777 3.119324 3.286705 3.923345 18 H 3.662787 4.093964 3.923355 3.286721 3.119341 19 H 3.252148 4.158695 4.781666 4.335394 3.389692 20 H 2.899267 3.396397 4.630251 4.870014 4.017512 21 H 4.221596 4.569831 5.536379 5.721337 5.046612 22 H 3.396425 2.899286 4.017525 4.870033 4.630277 23 H 4.569841 4.221601 5.046607 5.721334 5.536385 6 7 8 9 10 6 O 0.000000 7 O 4.491289 0.000000 8 C 3.539715 4.366372 0.000000 9 C 4.366370 3.539731 1.455163 0.000000 10 C 5.067275 3.593215 2.439783 1.347719 0.000000 11 C 3.593194 5.067276 1.347719 2.439783 2.842428 12 C 4.659872 5.359131 2.513443 2.930399 2.591459 13 C 5.359118 4.659882 2.930400 2.513444 1.510590 14 H 4.497500 2.826041 4.105888 3.590584 2.901633 15 H 2.826042 4.497499 3.590578 4.105887 4.020754 16 H 3.414053 5.844529 2.113266 3.428803 3.927542 17 H 3.301905 4.701597 1.086624 2.193238 3.399682 18 H 4.701603 3.301927 2.193238 1.086624 2.113792 19 H 5.844534 3.414084 3.428803 2.113266 1.088204 20 H 5.606752 4.577407 3.778113 3.298127 2.146860 21 H 6.387039 5.526300 3.625516 3.133999 2.112824 22 H 4.577411 5.606780 3.298133 3.778122 3.353144 23 H 5.526288 6.387047 3.133989 3.625501 3.309644 11 12 13 14 15 11 C 0.000000 12 C 1.510590 0.000000 13 C 2.591460 1.559856 0.000000 14 H 4.020756 3.605515 2.957754 0.000000 15 H 2.901623 2.957752 3.605500 2.725497 0.000000 16 H 1.088204 2.224371 3.572557 4.787773 3.044206 17 H 2.113792 3.498543 4.016277 4.907607 4.157707 18 H 3.399682 4.016275 3.498543 4.157715 4.907611 19 H 3.927542 3.572557 2.224370 3.044220 4.787774 20 H 3.353135 2.201113 1.097280 2.362017 3.455525 21 H 3.309656 2.184006 1.099299 3.911251 4.639032 22 H 2.146860 1.097280 2.201113 3.455557 2.362030 23 H 2.112823 1.099299 2.184006 4.639049 3.911257 16 17 18 19 20 16 H 0.000000 17 H 2.437139 0.000000 18 H 4.293783 2.494249 0.000000 19 H 5.010295 4.293783 2.437139 0.000000 20 H 4.244803 4.843393 4.199600 2.514725 0.000000 21 H 4.240546 4.684563 4.031164 2.557887 1.735520 22 H 2.514721 4.199605 4.843404 4.244815 2.334109 23 H 2.557893 4.031155 4.684546 4.240534 2.888121 21 22 23 21 H 0.000000 22 H 2.888110 0.000000 23 H 2.283175 1.735520 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): 1.1718738 0.7813982 0.6141201 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 795.4750119721 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 -0.000006 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) = -612.701660776 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= 2.24D-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= 1.25D-01 1.24D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.59D-03 7.93D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.06D-05 5.46D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.85D-08 2.71D-05. 52 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.18D-11 8.51D-07. 13 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.47D-14 2.50D-08. 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 -0.003938330 0.000041266 -0.003217938 2 6 -0.003938322 -0.000041277 -0.003217935 3 6 -0.001413355 -0.000005132 -0.000733709 4 8 -0.000608476 -0.000000002 -0.000037945 5 6 -0.001413355 0.000005124 -0.000733686 6 8 -0.000030172 0.000016943 0.000824109 7 8 -0.000030131 -0.000016954 0.000824204 8 6 0.000511642 0.000139840 0.000065760 9 6 0.000511603 -0.000139873 0.000065733 10 6 0.003256008 -0.000330238 0.002161703 11 6 0.003256059 0.000330265 0.002161765 12 6 0.001707679 0.000018589 0.000922066 13 6 0.001707659 -0.000018555 0.000922069 14 1 -0.000356771 0.000003137 -0.000289963 15 1 -0.000356768 -0.000003138 -0.000289962 16 1 0.000440036 0.000016700 0.000289832 17 1 0.000019355 0.000008251 -0.000008044 18 1 0.000019349 -0.000008254 -0.000008049 19 1 0.000440027 -0.000016697 0.000289821 20 1 -0.000041902 0.000028839 0.000132005 21 1 0.000150031 -0.000008148 -0.000126917 22 1 -0.000041901 -0.000028835 0.000132003 23 1 0.000150036 0.000008150 -0.000126920 ------------------------------------------------------------------- Cartesian Forces: Max 0.003938330 RMS 0.001194846 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 = 0.000000018 at pt 70 Maximum DWI gradient std dev = 0.004275378 at pt 71 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27513 NET REACTION COORDINATE UP TO THIS POINT = 4.40195 # 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 -0.553968 -0.670159 -1.298687 2 6 0 -0.553966 0.670150 -1.298689 3 6 0 -1.498960 1.134977 -0.254941 4 8 0 -2.007312 0.000000 0.382312 5 6 0 -1.498965 -1.134980 -0.254939 6 8 0 -1.849005 2.245776 0.033972 7 8 0 -1.849015 -2.245777 0.033976 8 6 0 1.021766 0.728100 1.445191 9 6 0 1.021774 -0.728096 1.445195 10 6 0 1.635308 -1.422429 0.467405 11 6 0 1.635298 1.422433 0.467398 12 6 0 2.541769 0.779908 -0.556026 13 6 0 2.541767 -0.779903 -0.556030 14 1 0 -0.036308 -1.362649 -1.946980 15 1 0 -0.036303 1.362636 -1.946984 16 1 0 1.553250 2.507136 0.437008 17 1 0 0.434955 1.247530 2.197925 18 1 0 0.434970 -1.247527 2.197934 19 1 0 1.553270 -2.507133 0.437021 20 1 0 2.303364 -1.166040 -1.555230 21 1 0 3.560759 -1.142443 -0.359343 22 1 0 2.303383 1.166050 -1.555228 23 1 0 3.560759 1.142444 -0.359321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340309 0.000000 3 C 2.289308 1.482730 0.000000 4 O 2.321008 2.321008 1.397386 0.000000 5 C 1.482730 2.289308 2.269958 1.397386 0.000000 6 O 3.457713 2.436331 1.199948 2.278137 3.411086 7 O 2.436330 3.457712 3.411086 2.278138 1.199948 8 C 3.459325 3.164675 3.067583 3.291680 3.565893 9 C 3.164681 3.459327 3.565895 3.291688 3.067594 10 C 2.911687 3.505837 4.109228 3.911423 3.229253 11 C 3.505836 2.911678 3.229238 3.911414 4.109226 12 C 3.498261 3.185462 4.067459 4.709870 4.481627 13 C 3.185460 3.498251 4.481618 4.709868 4.067462 14 H 1.080647 2.195569 3.352683 3.341747 2.248155 15 H 2.195569 1.080647 2.248156 3.341747 3.352683 16 H 4.189058 3.290520 3.417251 4.355034 4.802064 17 H 4.108746 3.679353 3.125580 3.288989 3.928478 18 H 3.679363 4.108753 3.928488 3.289005 3.125597 19 H 3.290533 4.189064 4.802072 4.355050 3.417272 20 H 2.911367 3.406133 4.630670 4.867818 4.018635 21 H 4.246928 4.593345 5.549621 5.732246 5.060806 22 H 3.406161 2.911387 4.018647 4.867836 4.630695 23 H 4.593356 4.246932 5.060801 5.732243 5.549627 6 7 8 9 10 6 O 0.000000 7 O 4.491553 0.000000 8 C 3.540651 4.367706 0.000000 9 C 4.367704 3.540667 1.456196 0.000000 10 C 5.077798 3.606420 2.440753 1.347070 0.000000 11 C 3.606400 5.077800 1.347070 2.440753 2.844862 12 C 4.666451 5.364872 2.513556 2.930760 2.592175 13 C 5.364859 4.666461 2.930761 2.513557 1.510604 14 H 4.497863 2.826660 4.122811 3.609577 2.937197 15 H 2.826661 4.497863 3.609571 4.122811 4.047240 16 H 3.435999 5.859012 2.112789 3.430107 3.930539 17 H 3.300858 4.701317 1.086629 2.194095 3.400622 18 H 4.701324 3.300879 2.194095 1.086629 2.113323 19 H 5.859016 3.436029 3.430107 2.112789 1.088226 20 H 5.604303 4.575331 3.772636 3.291933 2.145480 21 H 6.395332 5.535133 3.633422 3.142370 2.114063 22 H 4.575335 5.604332 3.291938 3.772645 3.352252 23 H 5.535121 6.395340 3.142360 3.633407 3.312010 11 12 13 14 15 11 C 0.000000 12 C 1.510604 0.000000 13 C 2.592176 1.559811 0.000000 14 H 4.047242 3.629295 2.986771 0.000000 15 H 2.937187 2.986770 3.629280 2.725285 0.000000 16 H 1.088226 2.224095 3.573222 4.815114 3.085446 17 H 2.113324 3.498797 4.016641 4.920910 4.173201 18 H 3.400622 4.016640 3.498798 4.173209 4.920915 19 H 3.930539 3.573222 2.224095 3.085460 4.815116 20 H 3.352242 2.200445 1.097423 2.380375 3.467234 21 H 3.312021 2.184595 1.099302 3.938016 4.662068 22 H 2.145481 1.097423 2.200444 3.467267 2.380389 23 H 2.114062 1.099302 2.184595 4.662085 3.938022 16 17 18 19 20 16 H 0.000000 17 H 2.436805 0.000000 18 H 4.295219 2.495057 0.000000 19 H 5.014269 4.295219 2.436805 0.000000 20 H 4.245456 4.837607 4.193302 2.515996 0.000000 21 H 4.240718 4.692785 4.039959 2.554718 1.735438 22 H 2.515992 4.193307 4.837618 4.245468 2.332089 23 H 2.554724 4.039951 4.692769 4.240706 2.887964 21 22 23 21 H 0.000000 22 H 2.887953 0.000000 23 H 2.284886 1.735438 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): 1.1691530 0.7763159 0.6115352 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 794.2368812967 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= 8.99D-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 -0.000005 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) = -612.702455078 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= 2.25D-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= 1.26D-01 1.23D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.61D-03 8.01D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.07D-05 5.46D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.87D-08 2.82D-05. 52 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.21D-11 8.58D-07. 13 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.51D-14 2.42D-08. 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 -0.003616099 0.000027760 -0.002890881 2 6 -0.003616089 -0.000027770 -0.002890878 3 6 -0.001313669 0.000000825 -0.000675415 4 8 -0.000590625 -0.000000001 -0.000065185 5 6 -0.001313668 -0.000000831 -0.000675394 6 8 -0.000060317 0.000003881 0.000730231 7 8 -0.000060276 -0.000003889 0.000730318 8 6 0.000558262 0.000116249 0.000087305 9 6 0.000558232 -0.000116278 0.000087284 10 6 0.002901762 -0.000259106 0.001896871 11 6 0.002901804 0.000259128 0.001896924 12 6 0.001634807 0.000017713 0.000883122 13 6 0.001634778 -0.000017684 0.000883110 14 1 -0.000340057 0.000003509 -0.000270689 15 1 -0.000340054 -0.000003510 -0.000270688 16 1 0.000385250 0.000009468 0.000252501 17 1 0.000025321 0.000006428 -0.000005113 18 1 0.000025316 -0.000006430 -0.000005117 19 1 0.000385243 -0.000009466 0.000252491 20 1 -0.000019835 0.000026095 0.000122625 21 1 0.000139868 -0.000007623 -0.000098023 22 1 -0.000019830 -0.000026090 0.000122623 23 1 0.000139874 0.000007623 -0.000098021 ------------------------------------------------------------------- Cartesian Forces: Max 0.003616099 RMS 0.001085450 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 = 0.000000042 at pt 68 Maximum DWI gradient std dev = 0.004233461 at pt 71 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27513 NET REACTION COORDINATE UP TO THIS POINT = 4.67708 # 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 -0.569983 -0.669904 -1.311474 2 6 0 -0.569981 0.669895 -1.311476 3 6 0 -1.504806 1.134866 -0.257911 4 8 0 -2.009365 0.000000 0.382095 5 6 0 -1.504811 -1.134868 -0.257908 6 8 0 -1.849309 2.245883 0.036376 7 8 0 -1.849318 -2.245884 0.036381 8 6 0 1.024388 0.728568 1.445729 9 6 0 1.024395 -0.728564 1.445733 10 6 0 1.648060 -1.423480 0.475582 11 6 0 1.648050 1.423484 0.475576 12 6 0 2.549081 0.779892 -0.551987 13 6 0 2.549079 -0.779887 -0.551991 14 1 0 -0.054194 -1.362529 -1.961308 15 1 0 -0.054190 1.362515 -1.961313 16 1 0 1.573037 2.508832 0.449836 17 1 0 0.436481 1.247883 2.197696 18 1 0 0.436496 -1.247881 2.197705 19 1 0 1.573057 -2.508829 0.449849 20 1 0 2.302643 -1.165042 -1.549773 21 1 0 3.569356 -1.143288 -0.363755 22 1 0 2.302662 1.165052 -1.549771 23 1 0 3.569357 1.143289 -0.363733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339800 0.000000 3 C 2.289342 1.483272 0.000000 4 O 2.321372 2.321373 1.397178 0.000000 5 C 1.483272 2.289342 2.269734 1.397178 0.000000 6 O 3.457628 2.436621 1.199853 2.277966 3.410977 7 O 2.436621 3.457628 3.410976 2.277966 1.199853 8 C 3.478492 3.185535 3.076408 3.296329 3.573740 9 C 3.185541 3.478494 3.573742 3.296336 3.076419 10 C 2.946381 3.534897 4.125980 3.925786 3.249907 11 C 3.534896 2.946372 3.249893 3.925777 4.125978 12 C 3.522399 3.212082 4.080011 4.718069 4.492976 13 C 3.212080 3.522388 4.492966 4.718067 4.080015 14 H 1.080764 2.195237 3.353031 3.342262 2.248931 15 H 2.195236 1.080764 2.248931 3.342262 3.353031 16 H 4.218900 3.328128 3.444098 4.374064 4.821888 17 H 4.123731 3.696123 3.132312 3.291776 3.933969 18 H 3.696133 4.123738 3.933978 3.291791 3.132328 19 H 3.328141 4.218905 4.821896 4.374079 3.444119 20 H 2.924710 3.416979 4.631971 4.866503 4.020762 21 H 4.272750 4.617349 5.563121 5.743303 5.075278 22 H 3.417008 2.924730 4.020775 4.866522 4.631997 23 H 4.617360 4.272755 5.075273 5.743301 5.563127 6 7 8 9 10 6 O 0.000000 7 O 4.491766 0.000000 8 C 3.542125 4.369417 0.000000 9 C 4.369416 3.542140 1.457132 0.000000 10 C 5.088095 3.619517 2.441610 1.346499 0.000000 11 C 3.619496 5.088097 1.346499 2.441610 2.846963 12 C 4.673450 5.370979 2.513602 2.931040 2.592795 13 C 5.370966 4.673460 2.931041 2.513602 1.510614 14 H 4.498201 2.827286 4.140522 3.629489 2.973183 15 H 2.827287 4.498201 3.629483 4.140521 4.074049 16 H 3.457245 5.872885 2.112383 3.431261 3.933112 17 H 3.300325 4.701337 1.086636 2.194865 3.401438 18 H 4.701344 3.300345 2.194865 1.086636 2.112920 19 H 5.872890 3.457274 3.431261 2.112383 1.088242 20 H 5.602587 4.574154 3.767323 3.285953 2.144139 21 H 6.403789 5.544173 3.640733 3.150091 2.115271 22 H 4.574158 5.602616 3.285958 3.767333 3.351277 23 H 5.544162 6.403798 3.150081 3.640719 3.314232 11 12 13 14 15 11 C 0.000000 12 C 1.510614 0.000000 13 C 2.592795 1.559779 0.000000 14 H 4.074052 3.654202 3.017064 0.000000 15 H 2.973174 3.017063 3.654187 2.725044 0.000000 16 H 1.088242 2.223858 3.573792 4.842410 3.126587 17 H 2.112920 3.498979 4.016926 4.934808 4.189422 18 H 3.401438 4.016925 3.498979 4.189429 4.934812 19 H 3.933112 3.573792 2.223858 3.126600 4.842411 20 H 3.351267 2.199790 1.097562 2.400634 3.480312 21 H 3.314243 2.185180 1.099299 3.966152 4.686291 22 H 2.144139 1.097562 2.199790 3.480345 2.400648 23 H 2.115270 1.099299 2.185181 4.686309 3.966158 16 17 18 19 20 16 H 0.000000 17 H 2.436548 0.000000 18 H 4.296471 2.495764 0.000000 19 H 5.017662 4.296471 2.436548 0.000000 20 H 4.245952 4.832007 4.187237 2.517250 0.000000 21 H 4.240896 4.700387 4.048065 2.551836 1.735417 22 H 2.517245 4.187243 4.832018 4.245964 2.330095 23 H 2.551841 4.048057 4.700370 4.240884 2.887845 21 22 23 21 H 0.000000 22 H 2.887833 0.000000 23 H 2.286577 1.735417 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): 1.1665217 0.7711546 0.6088870 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 792.9949381224 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) = -612.703174544 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= 2.25D-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= 1.28D-01 1.22D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.64D-03 8.08D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.07D-05 5.46D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.89D-08 2.91D-05. 52 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.23D-11 8.63D-07. 13 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.53D-14 2.31D-08. 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 -0.003307110 0.000016242 -0.002583465 2 6 -0.003307099 -0.000016253 -0.002583461 3 6 -0.001214141 0.000005045 -0.000617216 4 8 -0.000564621 0.000000000 -0.000079482 5 6 -0.001214139 -0.000005050 -0.000617197 6 8 -0.000087706 -0.000006640 0.000633899 7 8 -0.000087666 0.000006634 0.000633979 8 6 0.000595582 0.000096399 0.000110985 9 6 0.000595562 -0.000096425 0.000110968 10 6 0.002569325 -0.000199877 0.001651284 11 6 0.002569358 0.000199895 0.001651330 12 6 0.001552470 0.000016384 0.000838056 13 6 0.001552431 -0.000016359 0.000838030 14 1 -0.000320414 0.000003837 -0.000248824 15 1 -0.000320411 -0.000003838 -0.000248823 16 1 0.000334038 0.000004579 0.000217421 17 1 0.000030186 0.000004951 -0.000002322 18 1 0.000030182 -0.000004954 -0.000002325 19 1 0.000334032 -0.000004577 0.000217413 20 1 -0.000000087 0.000022983 0.000112185 21 1 0.000130149 -0.000006911 -0.000072313 22 1 -0.000000079 -0.000022976 0.000112184 23 1 0.000130157 0.000006910 -0.000072307 ------------------------------------------------------------------- Cartesian Forces: Max 0.003307110 RMS 0.000981802 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000061 at pt 68 Maximum DWI gradient std dev = 0.004155913 at pt 71 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27513 NET REACTION COORDINATE UP TO THIS POINT = 4.95221 # 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 -0.586181 -0.669685 -1.324123 2 6 0 -0.586179 0.669675 -1.324125 3 6 0 -1.510789 1.134758 -0.260907 4 8 0 -2.011530 0.000000 0.381825 5 6 0 -1.510793 -1.134761 -0.260904 6 8 0 -1.849747 2.245967 0.038672 7 8 0 -1.849756 -2.245968 0.038677 8 6 0 1.027467 0.728994 1.446436 9 6 0 1.027473 -0.728990 1.446441 10 6 0 1.660543 -1.424377 0.483441 11 6 0 1.660533 1.424381 0.483435 12 6 0 2.556764 0.779881 -0.547757 13 6 0 2.556761 -0.779876 -0.547761 14 1 0 -0.072754 -1.362405 -1.975909 15 1 0 -0.072749 1.362392 -1.975913 16 1 0 1.591988 2.510263 0.462008 17 1 0 0.438450 1.248194 2.197625 18 1 0 0.438464 -1.248191 2.197634 19 1 0 1.592007 -2.510260 0.462020 20 1 0 2.302967 -1.164076 -1.544215 21 1 0 3.578123 -1.144106 -0.367208 22 1 0 2.302988 1.164087 -1.544213 23 1 0 3.578124 1.144108 -0.367185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339360 0.000000 3 C 2.289397 1.483792 0.000000 4 O 2.321714 2.321714 1.396969 0.000000 5 C 1.483791 2.289397 2.269519 1.396969 0.000000 6 O 3.457577 2.436907 1.199761 2.277783 3.410859 7 O 2.436907 3.457576 3.410859 2.277783 1.199761 8 C 3.498022 3.206771 3.085840 3.301565 3.582088 9 C 3.206777 3.498024 3.582090 3.301572 3.085851 10 C 2.980707 3.563721 4.142532 3.939962 3.270367 11 C 3.563720 2.980699 3.270353 3.939953 4.142530 12 C 3.547124 3.239287 4.093068 4.726695 4.504793 13 C 3.239285 3.547113 4.504783 4.726693 4.093071 14 H 1.080877 2.194944 3.353357 3.342740 2.249671 15 H 2.194944 1.080877 2.249671 3.342740 3.353357 16 H 4.248147 3.364884 3.470136 4.392402 4.841080 17 H 4.138941 3.713121 3.139551 3.295075 3.939847 18 H 3.713131 4.138948 3.939856 3.295090 3.139568 19 H 3.364897 4.248152 4.841088 4.392417 3.470157 20 H 2.939395 3.429030 4.634248 4.866168 4.023993 21 H 4.299091 4.641864 5.576876 5.754498 5.090035 22 H 3.429060 2.939415 4.024006 4.866188 4.634276 23 H 4.641875 4.299097 5.090031 5.754496 5.576882 6 7 8 9 10 6 O 0.000000 7 O 4.491936 0.000000 8 C 3.544202 4.371566 0.000000 9 C 4.371565 3.544216 1.457984 0.000000 10 C 5.098174 3.632496 2.442366 1.345997 0.000000 11 C 3.632476 5.098176 1.345997 2.442366 2.848757 12 C 4.680881 5.377461 2.513593 2.931254 2.593325 13 C 5.377448 4.680890 2.931255 2.513593 1.510618 14 H 4.498510 2.827893 4.158952 3.650231 3.009412 15 H 2.827893 4.498510 3.650225 4.158951 4.101074 16 H 3.477730 5.886132 2.112038 3.432280 3.935296 17 H 3.300375 4.701713 1.086644 2.195560 3.402142 18 H 4.701720 3.300395 2.195560 1.086644 2.112576 19 H 5.886136 3.477759 3.432280 2.112038 1.088255 20 H 5.601693 4.573964 3.762261 3.280275 2.142861 21 H 6.412418 5.553441 3.647417 3.157127 2.116427 22 H 4.573969 5.601723 3.280281 3.762272 3.350263 23 H 5.553431 6.412427 3.157118 3.647403 3.316292 11 12 13 14 15 11 C 0.000000 12 C 1.510618 0.000000 13 C 2.593325 1.559757 0.000000 14 H 4.101077 3.680132 3.048491 0.000000 15 H 3.009402 3.048489 3.680116 2.724798 0.000000 16 H 1.088255 2.223655 3.574274 4.869534 3.167399 17 H 2.112576 3.499100 4.017145 4.949236 4.206280 18 H 3.402143 4.017144 3.499100 4.206287 4.949241 19 H 3.935296 3.574274 2.223655 3.167412 4.869535 20 H 3.350253 2.199162 1.097698 2.422756 3.494773 21 H 3.316303 2.185749 1.099292 3.995556 4.711617 22 H 2.142862 1.097698 2.199161 3.494806 2.422770 23 H 2.116426 1.099292 2.185749 4.711635 3.995563 16 17 18 19 20 16 H 0.000000 17 H 2.436358 0.000000 18 H 4.297557 2.496385 0.000000 19 H 5.020524 4.297557 2.436357 0.000000 20 H 4.246315 4.826680 4.181493 2.518463 0.000000 21 H 4.241078 4.707336 4.055453 2.549245 1.735444 22 H 2.518459 4.181499 4.826692 4.246327 2.328164 23 H 2.549250 4.055445 4.707319 4.241066 2.887756 21 22 23 21 H 0.000000 22 H 2.887745 0.000000 23 H 2.288214 1.735444 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): 1.1639756 0.7659162 0.6061747 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 791.7487506150 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) = -612.703823474 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= 2.25D-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= 1.29D-01 1.19D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.66D-03 8.16D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.08D-05 5.46D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.91D-08 2.98D-05. 53 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.26D-11 8.65D-07. 13 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.54D-14 2.32D-08. 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 -0.003013743 0.000007327 -0.002297213 2 6 -0.003013732 -0.000007338 -0.002297210 3 6 -0.001117161 0.000008113 -0.000560444 4 8 -0.000532012 0.000000001 -0.000082154 5 6 -0.001117160 -0.000008118 -0.000560427 6 8 -0.000113224 -0.000014582 0.000539159 7 8 -0.000113186 0.000014579 0.000539232 8 6 0.000623990 0.000079380 0.000134392 9 6 0.000623978 -0.000079402 0.000134380 10 6 0.002260539 -0.000151279 0.001425734 11 6 0.002260564 0.000151293 0.001425773 12 6 0.001464483 0.000014717 0.000788123 13 6 0.001464434 -0.000014695 0.000788084 14 1 -0.000299026 0.000004144 -0.000225785 15 1 -0.000299024 -0.000004145 -0.000225784 16 1 0.000287220 0.000001407 0.000185099 17 1 0.000034284 0.000003812 0.000000444 18 1 0.000034282 -0.000003815 0.000000443 19 1 0.000287216 -0.000001405 0.000185092 20 1 0.000017512 0.000019670 0.000101098 21 1 0.000121117 -0.000006113 -0.000049573 22 1 0.000017524 -0.000019661 0.000101097 23 1 0.000121126 0.000006110 -0.000049562 ------------------------------------------------------------------- Cartesian Forces: Max 0.003013743 RMS 0.000884694 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 = 0.000000075 at pt 67 Maximum DWI gradient std dev = 0.004066170 at pt 71 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27513 NET REACTION COORDINATE UP TO THIS POINT = 5.22734 # 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 -0.602566 -0.669495 -1.336618 2 6 0 -0.602563 0.669485 -1.336620 3 6 0 -1.516908 1.134654 -0.263921 4 8 0 -2.013789 0.000000 0.381538 5 6 0 -1.516913 -1.134656 -0.263918 6 8 0 -1.850340 2.246033 0.040831 7 8 0 -1.850349 -2.246034 0.040836 8 6 0 1.031033 0.729382 1.447340 9 6 0 1.031040 -0.729378 1.447344 10 6 0 1.672734 -1.425133 0.490956 11 6 0 1.672724 1.425137 0.490950 12 6 0 2.564817 0.779875 -0.543352 13 6 0 2.564814 -0.779870 -0.543356 14 1 0 -0.091904 -1.362286 -1.990675 15 1 0 -0.091899 1.362273 -1.990680 16 1 0 1.610051 2.511456 0.473466 17 1 0 0.440899 1.248467 2.197743 18 1 0 0.440913 -1.248465 2.197752 19 1 0 1.610070 -2.511453 0.473478 20 1 0 2.304433 -1.163164 -1.538604 21 1 0 3.587071 -1.144881 -0.369640 22 1 0 2.304454 1.163175 -1.538602 23 1 0 3.587072 1.144882 -0.369617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338980 0.000000 3 C 2.289466 1.484282 0.000000 4 O 2.322032 2.322032 1.396762 0.000000 5 C 1.484281 2.289466 2.269310 1.396762 0.000000 6 O 3.457544 2.437174 1.199673 2.277599 3.410734 7 O 2.437174 3.457543 3.410734 2.277600 1.199673 8 C 3.517943 3.228414 3.095911 3.307396 3.590971 9 C 3.228420 3.517945 3.590972 3.307403 3.095922 10 C 3.014632 3.592275 4.158866 3.953913 3.290602 11 C 3.592274 3.014624 3.290588 3.953905 4.158865 12 C 3.572430 3.267072 4.106632 4.735742 4.517082 13 C 3.267069 3.572419 4.517072 4.735739 4.106635 14 H 1.080984 2.194689 3.353659 3.343182 2.250368 15 H 2.194689 1.080984 2.250369 3.343182 3.353659 16 H 4.276742 3.400725 3.495311 4.409997 4.859606 17 H 4.154408 3.730383 3.147340 3.298903 3.946147 18 H 3.730392 4.154415 3.946157 3.298918 3.147357 19 H 3.400737 4.276748 4.859614 4.410012 3.495332 20 H 2.955528 3.442386 4.637610 4.866922 4.028438 21 H 4.325979 4.666906 5.590890 5.765817 5.105089 22 H 3.442418 2.955550 4.028453 4.866943 4.637638 23 H 4.666918 4.325985 5.105085 5.765816 5.590897 6 7 8 9 10 6 O 0.000000 7 O 4.492067 0.000000 8 C 3.546943 4.374210 0.000000 9 C 4.374208 3.546958 1.458760 0.000000 10 C 5.108045 3.645353 2.443028 1.345557 0.000000 11 C 3.645334 5.108047 1.345557 2.443028 2.850271 12 C 4.688762 5.384337 2.513542 2.931414 2.593775 13 C 5.384324 4.688771 2.931415 2.513543 1.510620 14 H 4.498787 2.828459 4.178039 3.671723 3.045717 15 H 2.828459 4.498787 3.671717 4.178038 4.128206 16 H 3.497417 5.898749 2.111748 3.433176 3.937128 17 H 3.301088 4.702510 1.086652 2.196187 3.402746 18 H 4.702517 3.301107 2.196187 1.086653 2.112285 19 H 5.898753 3.497445 3.433176 2.111748 1.088266 20 H 5.601729 4.574871 3.757543 3.274993 2.141678 21 H 6.421231 5.562963 3.653437 3.163442 2.117511 22 H 4.574877 5.601760 3.275000 3.757554 3.349256 23 H 5.562953 6.421240 3.163433 3.653423 3.318170 11 12 13 14 15 11 C 0.000000 12 C 1.510620 0.000000 13 C 2.593775 1.559745 0.000000 14 H 4.128209 3.706989 3.080924 0.000000 15 H 3.045708 3.080922 3.706972 2.724559 0.000000 16 H 1.088266 2.223481 3.574678 4.896378 3.207689 17 H 2.112285 3.499173 4.017311 4.964148 4.223708 18 H 3.402746 4.017310 3.499173 4.223716 4.964152 19 H 3.937128 3.574678 2.223481 3.207701 4.896379 20 H 3.349246 2.198574 1.097830 2.446721 3.510642 21 H 3.318182 2.186290 1.099281 4.026149 4.737975 22 H 2.141679 1.097830 2.198573 3.510677 2.446736 23 H 2.117510 1.099281 2.186290 4.737994 4.026156 16 17 18 19 20 16 H 0.000000 17 H 2.436225 0.000000 18 H 4.298494 2.496932 0.000000 19 H 5.022909 4.298494 2.436224 0.000000 20 H 4.246578 4.821723 4.176163 2.519622 0.000000 21 H 4.241254 4.713594 4.062086 2.546939 1.735503 22 H 2.519618 4.176169 4.821736 4.246590 2.326339 23 H 2.546945 4.062078 4.713577 4.241242 2.887693 21 22 23 21 H 0.000000 22 H 2.887681 0.000000 23 H 2.289763 1.735503 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): 1.1615112 0.7606027 0.6033970 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 790.4978081143 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 0.000008 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) = -612.704406758 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= 2.26D-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= 1.30D-01 1.16D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.69D-03 8.23D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.09D-05 5.47D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.93D-08 3.04D-05. 52 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.28D-11 8.67D-07. 13 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.55D-14 2.35D-08. 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 -0.002736829 0.000000473 -0.002033329 2 6 -0.002736818 -0.000000484 -0.002033327 3 6 -0.001024720 0.000010193 -0.000505582 4 8 -0.000494266 0.000000001 -0.000075874 5 6 -0.001024719 -0.000010198 -0.000505566 6 8 -0.000137414 -0.000020158 0.000449268 7 8 -0.000137379 0.000020156 0.000449336 8 6 0.000642622 0.000064380 0.000154952 9 6 0.000642619 -0.000064398 0.000154946 10 6 0.001977879 -0.000112836 0.001221421 11 6 0.001977896 0.000112848 0.001221452 12 6 0.001374344 0.000012847 0.000735485 13 6 0.001374283 -0.000012827 0.000735432 14 1 -0.000277057 0.000004380 -0.000203113 15 1 -0.000277054 -0.000004381 -0.000203112 16 1 0.000245111 -0.000000458 0.000155801 17 1 0.000037674 0.000002908 0.000002974 18 1 0.000037674 -0.000002910 0.000002973 19 1 0.000245109 0.000000459 0.000155796 20 1 0.000032670 0.000016335 0.000089732 21 1 0.000112839 -0.000005305 -0.000029706 22 1 0.000032686 -0.000016324 0.000089733 23 1 0.000112849 0.000005300 -0.000029691 ------------------------------------------------------------------- Cartesian Forces: Max 0.002736829 RMS 0.000794748 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 = 0.000000086 at pt 67 Maximum DWI gradient std dev = 0.003964159 at pt 71 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27513 NET REACTION COORDINATE UP TO THIS POINT = 5.50247 # 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 -0.619128 -0.669332 -1.348942 2 6 0 -0.619125 0.669322 -1.348944 3 6 0 -1.523164 1.134550 -0.266940 4 8 0 -2.016119 0.000000 0.381270 5 6 0 -1.523168 -1.134553 -0.266937 6 8 0 -1.851112 2.246083 0.042826 7 8 0 -1.851121 -2.246084 0.042832 8 6 0 1.035103 0.729734 1.448450 9 6 0 1.035110 -0.729731 1.448454 10 6 0 1.684613 -1.425767 0.498105 11 6 0 1.684603 1.425771 0.498100 12 6 0 2.573240 0.779875 -0.538785 13 6 0 2.573236 -0.779869 -0.538789 14 1 0 -0.111581 -1.362174 -2.005533 15 1 0 -0.111576 1.362161 -2.005537 16 1 0 1.627188 2.512441 0.484162 17 1 0 0.443852 1.248706 2.198067 18 1 0 0.443866 -1.248704 2.198076 19 1 0 1.627207 -2.512438 0.484173 20 1 0 2.307117 -1.162321 -1.532984 21 1 0 3.596214 -1.145598 -0.371003 22 1 0 2.307140 1.162333 -1.532982 23 1 0 3.596216 1.145598 -0.370979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338654 0.000000 3 C 2.289541 1.484741 0.000000 4 O 2.322331 2.322331 1.396561 0.000000 5 C 1.484740 2.289541 2.269103 1.396561 0.000000 6 O 3.457520 2.437415 1.199588 2.277423 3.410601 7 O 2.437414 3.457520 3.410601 2.277423 1.199588 8 C 3.538258 3.250467 3.106633 3.313811 3.600399 9 C 3.250473 3.538260 3.600401 3.313818 3.106644 10 C 3.048114 3.620524 4.174967 3.967604 3.310582 11 C 3.620523 3.048106 3.310569 3.967596 4.174965 12 C 3.598300 3.295417 4.120705 4.745199 4.529844 13 C 3.295414 3.598288 4.529834 4.745196 4.120708 14 H 1.081085 2.194467 3.353938 3.343592 2.251023 15 H 2.194467 1.081086 2.251023 3.343592 3.353938 16 H 4.304634 3.435591 3.519581 4.426808 4.877443 17 H 4.170140 3.747918 3.155700 3.303253 3.952890 18 H 3.747928 4.170147 3.952900 3.303268 3.155716 19 H 3.435603 4.304639 4.877451 4.426822 3.519601 20 H 2.973184 3.457121 4.642148 4.868853 4.034195 21 H 4.353424 4.692482 5.605170 5.777248 5.120452 22 H 3.457153 2.973207 4.034211 4.868875 4.642178 23 H 4.692495 4.353431 5.120449 5.777247 5.605177 6 7 8 9 10 6 O 0.000000 7 O 4.492166 0.000000 8 C 3.550399 4.377391 0.000000 9 C 4.377390 3.550413 1.459466 0.000000 10 C 5.117725 3.658089 2.443605 1.345170 0.000000 11 C 3.658069 5.117727 1.345170 2.443605 2.851537 12 C 4.697119 5.391630 2.513460 2.931530 2.594157 13 C 5.391616 4.697127 2.931531 2.513460 1.510624 14 H 4.499029 2.828974 4.197734 3.693902 3.081974 15 H 2.828974 4.499028 3.693896 4.197733 4.155365 16 H 3.516290 5.910749 2.111506 3.433962 3.938651 17 H 3.302527 4.703775 1.086663 2.196752 3.403258 18 H 4.703782 3.302546 2.196752 1.086663 2.112038 19 H 5.910753 3.516318 3.433962 2.111506 1.088275 20 H 5.602791 4.576973 3.753244 3.270185 2.140617 21 H 6.430250 5.572772 3.658766 3.169010 2.118505 22 H 4.576980 5.602823 3.270192 3.753256 3.348300 23 H 5.572763 6.430259 3.169000 3.658751 3.319857 11 12 13 14 15 11 C 0.000000 12 C 1.510624 0.000000 13 C 2.594157 1.559744 0.000000 14 H 4.155369 3.734700 3.114267 0.000000 15 H 3.081964 3.114267 3.734683 2.724335 0.000000 16 H 1.088275 2.223335 3.575016 4.922859 3.247314 17 H 2.112038 3.499208 4.017434 4.979504 4.241658 18 H 3.403258 4.017433 3.499208 4.241666 4.979508 19 H 3.938651 3.575016 2.223335 3.247326 4.922859 20 H 3.348289 2.198039 1.097958 2.472519 3.527945 21 H 3.319869 2.186795 1.099270 4.057874 4.765319 22 H 2.140618 1.097958 2.198039 3.527982 2.472535 23 H 2.118504 1.099270 2.186795 4.765339 4.057882 16 17 18 19 20 16 H 0.000000 17 H 2.436141 0.000000 18 H 4.299298 2.497411 0.000000 19 H 5.024879 4.299298 2.436140 0.000000 20 H 4.246770 4.817214 4.171328 2.520718 0.000000 21 H 4.241417 4.719131 4.067935 2.544910 1.735583 22 H 2.520713 4.171334 4.817228 4.246783 2.324654 23 H 2.544916 4.067927 4.719114 4.241404 2.887650 21 22 23 21 H 0.000000 22 H 2.887638 0.000000 23 H 2.291196 1.735583 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): 1.1591270 0.7552181 0.6005532 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 789.2419514413 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) = -612.704929761 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= 2.26D-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= 1.31D-01 1.13D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.71D-03 8.30D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.09D-05 5.54D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.96D-08 3.10D-05. 52 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.31D-11 8.68D-07. 13 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.57D-14 2.38D-08. 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 -0.002477488 -0.000004118 -0.001792730 2 6 -0.002477477 0.000004106 -0.001792729 3 6 -0.000937448 0.000011581 -0.000453731 4 8 -0.000452709 0.000000002 -0.000063567 5 6 -0.000937447 -0.000011586 -0.000453716 6 8 -0.000160373 -0.000023876 0.000366605 7 8 -0.000160343 0.000023875 0.000366666 8 6 0.000649986 0.000051231 0.000170082 9 6 0.000649991 -0.000051245 0.000170082 10 6 0.001724387 -0.000083892 0.001040015 11 6 0.001724395 0.000083901 0.001040039 12 6 0.001284682 0.000011071 0.000682451 13 6 0.001284609 -0.000011055 0.000682385 14 1 -0.000255523 0.000004640 -0.000181711 15 1 -0.000255520 -0.000004641 -0.000181710 16 1 0.000207860 -0.000001363 0.000129761 17 1 0.000040087 0.000002165 0.000005019 18 1 0.000040089 -0.000002167 0.000005020 19 1 0.000207859 0.000001364 0.000129757 20 1 0.000044886 0.000013274 0.000078792 21 1 0.000105289 -0.000004539 -0.000012796 22 1 0.000044907 -0.000013262 0.000078793 23 1 0.000105301 0.000004533 -0.000012775 ------------------------------------------------------------------- Cartesian Forces: Max 0.002477488 RMS 0.000712495 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 = 0.000000096 at pt 67 Maximum DWI gradient std dev = 0.003869974 at pt 71 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27512 NET REACTION COORDINATE UP TO THIS POINT = 5.77759 # 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 -0.635843 -0.669191 -1.361071 2 6 0 -0.635840 0.669181 -1.361073 3 6 0 -1.529547 1.134447 -0.269953 4 8 0 -2.018493 0.000000 0.381052 5 6 0 -1.529552 -1.134450 -0.269950 6 8 0 -1.852092 2.246118 0.044637 7 8 0 -1.852101 -2.246119 0.044643 8 6 0 1.039667 0.730054 1.449761 9 6 0 1.039674 -0.730051 1.449765 10 6 0 1.696174 -1.426298 0.504879 11 6 0 1.696164 1.426302 0.504873 12 6 0 2.582028 0.779880 -0.534067 13 6 0 2.582024 -0.779875 -0.534072 14 1 0 -0.131736 -1.362067 -2.020428 15 1 0 -0.131731 1.362053 -2.020432 16 1 0 1.643387 2.513252 0.494071 17 1 0 0.447298 1.248911 2.198590 18 1 0 0.447312 -1.248909 2.198600 19 1 0 1.643406 -2.513248 0.494083 20 1 0 2.311052 -1.161556 -1.527388 21 1 0 3.605566 -1.146249 -0.371283 22 1 0 2.311076 1.161569 -1.527386 23 1 0 3.605569 1.146249 -0.371256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338372 0.000000 3 C 2.289619 1.485169 0.000000 4 O 2.322613 2.322613 1.396368 0.000000 5 C 1.485169 2.289619 2.268898 1.396369 0.000000 6 O 3.457499 2.437625 1.199506 2.277259 3.410460 7 O 2.437625 3.457499 3.410460 2.277259 1.199506 8 C 3.558932 3.272892 3.117982 3.320762 3.610356 9 C 3.272898 3.558934 3.610358 3.320769 3.117993 10 C 3.081117 3.648438 4.190830 3.981006 3.330292 11 C 3.648437 3.081109 3.330278 3.980998 4.190829 12 C 3.624698 3.324285 4.135279 4.755044 4.543073 13 C 3.324281 3.624686 4.543062 4.755041 4.135280 14 H 1.081181 2.194274 3.354195 3.343977 2.251637 15 H 2.194274 1.081181 2.251638 3.343977 3.354194 16 H 4.331788 3.469443 3.542930 4.442811 4.894589 17 H 4.186108 3.765698 3.164605 3.308073 3.960055 18 H 3.765708 4.186115 3.960065 3.308088 3.164622 19 H 3.469455 4.331792 4.894596 4.442826 3.542950 20 H 2.992369 3.473245 4.647900 4.871992 4.041302 21 H 4.381417 4.718580 5.619718 5.788776 5.136131 22 H 3.473280 2.992394 4.041320 4.872016 4.647932 23 H 4.718593 4.381424 5.136129 5.788775 5.619725 6 7 8 9 10 6 O 0.000000 7 O 4.492237 0.000000 8 C 3.554588 4.381128 0.000000 9 C 4.381128 3.554602 1.460105 0.000000 10 C 5.127246 3.670719 2.444107 1.344828 0.000000 11 C 3.670700 5.127248 1.344828 2.444106 2.852599 12 C 4.705972 5.399359 2.513352 2.931611 2.594488 13 C 5.399345 4.705980 2.931611 2.513352 1.510633 14 H 4.499235 2.829438 4.217981 3.716704 3.118101 15 H 2.829438 4.499235 3.716697 4.217980 4.182503 16 H 3.534364 5.922164 2.111307 3.434651 3.939918 17 H 3.304714 4.705524 1.086673 2.197257 3.403688 18 H 4.705532 3.304733 2.197257 1.086673 2.111827 19 H 5.922169 3.534392 3.434651 2.111307 1.088284 20 H 5.604932 4.580327 3.749403 3.265890 2.139690 21 H 6.439501 5.582905 3.663407 3.173836 2.119401 22 H 4.580335 5.604967 3.265898 3.749415 3.347425 23 H 5.582897 6.439510 3.173826 3.663391 3.321354 11 12 13 14 15 11 C 0.000000 12 C 1.510633 0.000000 13 C 2.594488 1.559755 0.000000 14 H 4.182507 3.763206 3.148443 0.000000 15 H 3.118092 3.148443 3.763188 2.724120 0.000000 16 H 1.088284 2.223217 3.575304 4.948925 3.286188 17 H 2.111827 3.499212 4.017521 4.995258 4.260073 18 H 3.403688 4.017520 3.499212 4.260081 4.995262 19 H 3.939918 3.575304 2.223216 3.286200 4.948925 20 H 3.347414 2.197564 1.098081 2.500101 3.546672 21 H 3.321367 2.187259 1.099258 4.090682 4.793606 22 H 2.139691 1.098081 2.197564 3.546711 2.500119 23 H 2.119400 1.099258 2.187259 4.793627 4.090692 16 17 18 19 20 16 H 0.000000 17 H 2.436098 0.000000 18 H 4.299984 2.497820 0.000000 19 H 5.026500 4.299984 2.436098 0.000000 20 H 4.246914 4.813195 4.167030 2.521739 0.000000 21 H 4.241571 4.723949 4.073008 2.543150 1.735679 22 H 2.521734 4.167037 4.813210 4.246928 2.323124 23 H 2.543156 4.072999 4.723931 4.241557 2.887624 21 22 23 21 H 0.000000 22 H 2.887611 0.000000 23 H 2.292498 1.735679 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): 1.1568238 0.7497705 0.5976445 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 787.9819480104 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= 0.000256 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) = -612.705398182 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= 2.26D-01 1.25D-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= 1.32D-01 1.09D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.74D-03 8.37D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.10D-05 5.59D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.98D-08 3.14D-05. 52 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.33D-11 8.68D-07. 13 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.58D-14 2.41D-08. InvSVY: IOpt=1 It= 1 EMax= 4.89D-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 -0.002237215 -0.000006614 -0.001576163 2 6 -0.002237203 0.000006602 -0.001576161 3 6 -0.000855606 0.000012434 -0.000405839 4 8 -0.000408574 0.000000002 -0.000048116 5 6 -0.000855606 -0.000012439 -0.000405825 6 8 -0.000181647 -0.000026184 0.000292538 7 8 -0.000181621 0.000026184 0.000292594 8 6 0.000644753 0.000040096 0.000178131 9 6 0.000644766 -0.000040106 0.000178137 10 6 0.001502763 -0.000063157 0.000882858 11 6 0.001502763 0.000063164 0.000882874 12 6 0.001197333 0.000009502 0.000631020 13 6 0.001197246 -0.000009488 0.000630940 14 1 -0.000234992 0.000004963 -0.000161883 15 1 -0.000234990 -0.000004964 -0.000161883 16 1 0.000175615 -0.000001580 0.000107234 17 1 0.000041221 0.000001547 0.000006339 18 1 0.000041224 -0.000001548 0.000006341 19 1 0.000175616 0.000001581 0.000107232 20 1 0.000053731 0.000010702 0.000068874 21 1 0.000098327 -0.000003856 0.000000928 22 1 0.000053756 -0.000010689 0.000068875 23 1 0.000098340 0.000003848 0.000000954 ------------------------------------------------------------------- Cartesian Forces: Max 0.002237215 RMS 0.000638289 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 = 0.000000103 at pt 67 Maximum DWI gradient std dev = 0.003801540 at pt 71 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27512 NET REACTION COORDINATE UP TO THIS POINT = 6.05271 # 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 -0.652677 -0.669068 -1.372983 2 6 0 -0.652674 0.669058 -1.372985 3 6 0 -1.536047 1.134345 -0.272950 4 8 0 -2.020877 0.000000 0.380912 5 6 0 -1.536051 -1.134348 -0.272947 6 8 0 -1.853303 2.246141 0.046243 7 8 0 -1.853311 -2.246142 0.046250 8 6 0 1.044681 0.730343 1.451246 9 6 0 1.044689 -0.730340 1.451250 10 6 0 1.707434 -1.426750 0.511290 11 6 0 1.707425 1.426754 0.511284 12 6 0 2.591172 0.779893 -0.529208 13 6 0 2.591167 -0.779887 -0.529213 14 1 0 -0.152313 -1.361961 -2.035313 15 1 0 -0.152307 1.361947 -2.035318 16 1 0 1.658684 2.513924 0.503210 17 1 0 0.451178 1.249081 2.199275 18 1 0 0.451193 -1.249079 2.199285 19 1 0 1.658704 -2.513920 0.503221 20 1 0 2.316193 -1.160863 -1.521830 21 1 0 3.615134 -1.146835 -0.370519 22 1 0 2.316221 1.160878 -1.521827 23 1 0 3.615138 1.146834 -0.370490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338127 0.000000 3 C 2.289698 1.485569 0.000000 4 O 2.322880 2.322880 1.396186 0.000000 5 C 1.485569 2.289697 2.268694 1.396186 0.000000 6 O 3.457477 2.437808 1.199427 2.277110 3.410314 7 O 2.437807 3.457477 3.410314 2.277110 1.199427 8 C 3.579894 3.295611 3.129893 3.328162 3.620786 9 C 3.295617 3.579896 3.620789 3.328169 3.129903 10 C 3.113630 3.676005 4.206473 3.994110 3.349735 11 C 3.676005 3.113621 3.349721 3.994102 4.206471 12 C 3.651575 3.353622 4.150330 4.765243 4.556749 13 C 3.353618 3.651561 4.556737 4.765239 4.150331 14 H 1.081271 2.194101 3.354429 3.344341 2.252216 15 H 2.194101 1.081271 2.252216 3.344341 3.354428 16 H 4.358202 3.502287 3.565385 4.458019 4.911074 17 H 4.202240 3.783643 3.173976 3.313262 3.967581 18 H 3.783654 4.202248 3.967591 3.313278 3.173993 19 H 3.502299 4.358207 4.911081 4.458034 3.565405 20 H 3.013007 3.490694 4.654830 4.876290 4.049716 21 H 4.409921 4.745165 5.634533 5.800387 5.152124 22 H 3.490732 3.013035 4.049736 4.876317 4.654865 23 H 4.745180 4.409930 5.152123 5.800387 5.634541 6 7 8 9 10 6 O 0.000000 7 O 4.492283 0.000000 8 C 3.559492 4.385412 0.000000 9 C 4.385411 3.559506 1.460682 0.000000 10 C 5.136657 3.683283 2.444546 1.344524 0.000000 11 C 3.683264 5.136658 1.344524 2.444546 2.853503 12 C 4.715335 5.407538 2.513222 2.931659 2.594783 13 C 5.407523 4.715342 2.931660 2.513222 1.510649 14 H 4.499405 2.829854 4.238706 3.740038 3.154052 15 H 2.829855 4.499405 3.740031 4.238705 4.209594 16 H 3.551701 5.933055 2.111145 3.435260 3.940983 17 H 3.307613 4.707735 1.086685 2.197704 3.404048 18 H 4.707744 3.307633 2.197704 1.086685 2.111643 19 H 5.933060 3.551729 3.435260 2.111145 1.088292 20 H 5.608140 4.584918 3.746009 3.262097 2.138892 21 H 6.449014 5.593394 3.667404 3.177971 2.120202 22 H 4.584928 5.608177 3.262106 3.746023 3.346640 23 H 5.593387 6.449022 3.177960 3.667387 3.322680 11 12 13 14 15 11 C 0.000000 12 C 1.510649 0.000000 13 C 2.594783 1.559780 0.000000 14 H 4.209598 3.792440 3.183368 0.000000 15 H 3.154042 3.183368 3.792421 2.723909 0.000000 16 H 1.088292 2.223124 3.575557 4.974565 3.324284 17 H 2.111643 3.499190 4.017576 5.011336 4.278868 18 H 3.404049 4.017575 3.499190 4.278876 5.011340 19 H 3.940983 3.575557 2.223124 3.324297 4.974564 20 H 3.346627 2.197145 1.098199 2.529353 3.566755 21 H 3.322694 2.187684 1.099246 4.124497 4.822775 22 H 2.138893 1.098199 2.197145 3.566797 2.529374 23 H 2.120200 1.099247 2.187684 4.822797 4.124508 16 17 18 19 20 16 H 0.000000 17 H 2.436090 0.000000 18 H 4.300569 2.498160 0.000000 19 H 5.027844 4.300569 2.436090 0.000000 20 H 4.247018 4.809651 4.163256 2.522675 0.000000 21 H 4.241728 4.728094 4.077360 2.541646 1.735788 22 H 2.522670 4.163264 4.809667 4.247033 2.321741 23 H 2.541652 4.077351 4.728075 4.241713 2.887613 21 22 23 21 H 0.000000 22 H 2.887599 0.000000 23 H 2.293670 1.735788 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): 1.1546052 0.7442715 0.5946737 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 786.7196188627 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) = -612.705817756 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= 2.27D-01 1.25D-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= 1.34D-01 1.04D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.77D-03 8.43D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.11D-05 5.64D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.01D-08 3.17D-05. 52 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.36D-11 8.68D-07. 13 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.61D-14 2.42D-08. InvSVY: IOpt=1 It= 1 EMax= 6.91D-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 -0.002016671 -0.000007742 -0.001383131 2 6 -0.002016657 0.000007729 -0.001383130 3 6 -0.000779306 0.000012845 -0.000362453 4 8 -0.000363441 0.000000003 -0.000031962 5 6 -0.000779308 -0.000012849 -0.000362440 6 8 -0.000200446 -0.000027379 0.000227643 7 8 -0.000200425 0.000027380 0.000227694 8 6 0.000626926 0.000031117 0.000178564 9 6 0.000626947 -0.000031125 0.000178576 10 6 0.001313509 -0.000048572 0.000749900 11 6 0.001313500 0.000048577 0.000749908 12 6 0.001113044 0.000008113 0.000582219 13 6 0.001112944 -0.000008102 0.000582126 14 1 -0.000215678 0.000005319 -0.000143573 15 1 -0.000215675 -0.000005320 -0.000143572 16 1 0.000148444 -0.000001374 0.000088379 17 1 0.000040960 0.000001047 0.000006836 18 1 0.000040965 -0.000001048 0.000006840 19 1 0.000148446 0.000001375 0.000088378 20 1 0.000059176 0.000008682 0.000060274 21 1 0.000091761 -0.000003275 0.000011310 22 1 0.000059205 -0.000008667 0.000060275 23 1 0.000091776 0.000003265 0.000011340 ------------------------------------------------------------------- Cartesian Forces: Max 0.002016671 RMS 0.000571963 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 = 0.000000102 at pt 68 Maximum DWI gradient std dev = 0.003794185 at pt 71 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27513 NET REACTION COORDINATE UP TO THIS POINT = 6.32784 # 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 -0.669590 -0.668960 -1.384655 2 6 0 -0.669587 0.668950 -1.384657 3 6 0 -1.542647 1.134245 -0.275925 4 8 0 -2.023240 0.000000 0.380866 5 6 0 -1.542651 -1.134248 -0.275921 6 8 0 -1.854764 2.246152 0.047633 7 8 0 -1.854773 -2.246152 0.047640 8 6 0 1.050078 0.730604 1.452861 9 6 0 1.050085 -0.730601 1.452865 10 6 0 1.718436 -1.427143 0.517371 11 6 0 1.718426 1.427147 0.517366 12 6 0 2.600652 0.779912 -0.524215 13 6 0 2.600646 -0.779906 -0.524222 14 1 0 -0.173249 -1.361856 -2.050140 15 1 0 -0.173243 1.361842 -2.050144 16 1 0 1.673170 2.514489 0.511639 17 1 0 0.455402 1.249218 2.200062 18 1 0 0.455418 -1.249217 2.200072 19 1 0 1.673189 -2.514485 0.511651 20 1 0 2.322434 -1.160232 -1.516309 21 1 0 3.624922 -1.147364 -0.368811 22 1 0 2.322464 1.160248 -1.516306 23 1 0 3.624927 1.147362 -0.368778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337910 0.000000 3 C 2.289773 1.485941 0.000000 4 O 2.323132 2.323132 1.396014 0.000000 5 C 1.485941 2.289773 2.268493 1.396014 0.000000 6 O 3.457450 2.437963 1.199351 2.276977 3.410162 7 O 2.437963 3.457450 3.410162 2.276977 1.199351 8 C 3.601047 3.318518 3.142268 3.335902 3.631612 9 C 3.318525 3.601049 3.631615 3.335909 3.142279 10 C 3.145666 3.703238 4.221929 4.006933 3.368945 11 C 3.703238 3.145658 3.368931 4.006925 4.221927 12 C 3.678868 3.383362 4.165828 4.775752 4.570844 13 C 3.383356 3.678853 4.570831 4.775747 4.165828 14 H 1.081355 2.193945 3.354640 3.344684 2.252758 15 H 2.193945 1.081355 2.252758 3.344684 3.354640 16 H 4.383926 3.534185 3.587033 4.472494 4.926971 17 H 4.218438 3.801648 3.183698 3.318688 3.975377 18 H 3.801659 4.218446 3.975388 3.318705 3.183715 19 H 3.534198 4.383931 4.926978 4.472509 3.587054 20 H 3.034944 3.509334 4.662834 4.881628 4.059325 21 H 4.438879 4.772185 5.649614 5.812074 5.168425 22 H 3.509376 3.034976 4.059348 4.881658 4.662873 23 H 4.772202 4.438890 5.168425 5.812074 5.649622 6 7 8 9 10 6 O 0.000000 7 O 4.492304 0.000000 8 C 3.565060 4.390203 0.000000 9 C 4.390203 3.565074 1.461206 0.000000 10 C 5.146018 3.695842 2.444937 1.344251 0.000000 11 C 3.695823 5.146020 1.344251 2.444937 2.854289 12 C 4.725209 5.416169 2.513074 2.931681 2.595052 13 C 5.416154 4.725216 2.931681 2.513074 1.510671 14 H 4.499540 2.830226 4.259804 3.763784 3.189804 15 H 2.830227 4.499540 3.763777 4.259803 4.236628 16 H 3.568421 5.943516 2.111015 3.435804 3.941896 17 H 3.311147 4.710355 1.086697 2.198099 3.404352 18 H 4.710365 3.311167 2.198099 1.086697 2.111481 19 H 5.943520 3.568449 3.435804 2.111015 1.088299 20 H 5.612338 4.590666 3.743010 3.258750 2.138203 21 H 6.458819 5.604268 3.670842 3.181506 2.120916 22 H 4.590679 5.612379 3.258759 3.743025 3.345935 23 H 5.604262 6.458828 3.181494 3.670823 3.323860 11 12 13 14 15 11 C 0.000000 12 C 1.510671 0.000000 13 C 2.595052 1.559817 0.000000 14 H 4.236633 3.822321 3.218942 0.000000 15 H 3.189793 3.218943 3.822301 2.723699 0.000000 16 H 1.088299 2.223056 3.575787 4.999803 3.361632 17 H 2.111482 3.499147 4.017603 5.027636 4.297922 18 H 3.404352 4.017602 3.499147 4.297931 5.027642 19 H 3.941896 3.575787 2.223055 3.361645 4.999802 20 H 3.345921 2.196773 1.098311 2.560090 3.588069 21 H 3.323875 2.188075 1.099236 4.159204 4.852737 22 H 2.138204 1.098311 2.196773 3.588115 2.560113 23 H 2.120914 1.099236 2.188076 4.852761 4.159217 16 17 18 19 20 16 H 0.000000 17 H 2.436111 0.000000 18 H 4.301070 2.498435 0.000000 19 H 5.028975 4.301070 2.436111 0.000000 20 H 4.247080 4.806524 4.159947 2.523518 0.000000 21 H 4.241898 4.731657 4.081090 2.540373 1.735913 22 H 2.523512 4.159955 4.806542 4.247096 2.320479 23 H 2.540380 4.081079 4.731635 4.241882 2.887612 21 22 23 21 H 0.000000 22 H 2.887596 0.000000 23 H 2.294726 1.735913 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): 1.1524766 0.7387345 0.5916450 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 785.4574442483 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) = -612.706193817 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= 2.27D-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= 1.35D-01 1.01D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.79D-03 8.49D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.12D-05 5.76D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.04D-08 3.20D-05. 51 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.40D-11 8.69D-07. 13 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.64D-14 2.43D-08. 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 -0.001814865 -0.000008322 -0.001211571 2 6 -0.001814850 0.000008308 -0.001211569 3 6 -0.000708388 0.000012870 -0.000323416 4 8 -0.000319341 0.000000003 -0.000016962 5 6 -0.000708392 -0.000012875 -0.000323405 6 8 -0.000216004 -0.000027629 0.000171934 7 8 -0.000215989 0.000027631 0.000171981 8 6 0.000598160 0.000024195 0.000171907 9 6 0.000598191 -0.000024201 0.000171925 10 6 0.001154265 -0.000038037 0.000639372 11 6 0.001154246 0.000038042 0.000639372 12 6 0.001031405 0.000006802 0.000535768 13 6 0.001031291 -0.000006792 0.000535661 14 1 -0.000197473 0.000005666 -0.000126561 15 1 -0.000197470 -0.000005667 -0.000126560 16 1 0.000126110 -0.000001002 0.000073072 17 1 0.000039468 0.000000666 0.000006588 18 1 0.000039475 -0.000000667 0.000006593 19 1 0.000126113 0.000001004 0.000073073 20 1 0.000061598 0.000007128 0.000052939 21 1 0.000085400 -0.000002793 0.000018441 22 1 0.000061632 -0.000007110 0.000052941 23 1 0.000085417 0.000002781 0.000018476 ------------------------------------------------------------------- Cartesian Forces: Max 0.001814865 RMS 0.000512730 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 = 0.000000092 at pt 68 Maximum DWI gradient std dev = 0.003877518 at pt 71 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27513 NET REACTION COORDINATE UP TO THIS POINT = 6.60297 # 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 -0.686545 -0.668863 -1.396069 2 6 0 -0.686542 0.668853 -1.396071 3 6 0 -1.549335 1.134146 -0.278872 4 8 0 -2.025563 0.000000 0.380922 5 6 0 -1.549340 -1.134149 -0.278869 6 8 0 -1.856492 2.246151 0.048799 7 8 0 -1.856500 -2.246152 0.048805 8 6 0 1.055779 0.730842 1.454556 9 6 0 1.055787 -0.730840 1.454561 10 6 0 1.729242 -1.427491 0.523173 11 6 0 1.729232 1.427495 0.523167 12 6 0 2.610442 0.779935 -0.519104 13 6 0 2.610435 -0.779928 -0.519112 14 1 0 -0.194473 -1.361753 -2.064849 15 1 0 -0.194467 1.361739 -2.064853 16 1 0 1.686986 2.514974 0.519460 17 1 0 0.459874 1.249328 2.200884 18 1 0 0.459890 -1.249326 2.200895 19 1 0 1.687006 -2.514970 0.519471 20 1 0 2.329619 -1.159645 -1.510818 21 1 0 3.634928 -1.147846 -0.366302 22 1 0 2.329654 1.159663 -1.510813 23 1 0 3.634935 1.147842 -0.366265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337717 0.000000 3 C 2.289843 1.486285 0.000000 4 O 2.323369 2.323369 1.395854 0.000000 5 C 1.486284 2.289842 2.268295 1.395854 0.000000 6 O 3.457416 2.438093 1.199278 2.276859 3.410006 7 O 2.438093 3.457416 3.410006 2.276859 1.199278 8 C 3.622283 3.341497 3.155004 3.343873 3.642746 9 C 3.341504 3.622285 3.642749 3.343881 3.155015 10 C 3.177268 3.730170 4.237255 4.019518 3.387981 11 C 3.730169 3.177259 3.387967 4.019509 4.237253 12 C 3.706509 3.413432 4.181737 4.786532 4.585326 13 C 3.413425 3.706493 4.585312 4.786526 4.181736 14 H 1.081434 2.193800 3.354829 3.345005 2.253263 15 H 2.193800 1.081434 2.253263 3.345005 3.354829 16 H 4.409050 3.565256 3.608018 4.486346 4.942391 17 H 4.234596 3.819595 3.193647 3.324225 3.983350 18 H 3.819607 4.234605 3.983362 3.324243 3.193666 19 H 3.565270 4.409055 4.942399 4.486362 3.608039 20 H 3.057986 3.528994 4.671772 4.887849 4.069972 21 H 4.468219 4.799576 5.664956 5.823835 5.185024 22 H 3.529041 3.058022 4.069999 4.887882 4.671815 23 H 4.799594 4.468232 5.185025 5.823836 5.664965 6 7 8 9 10 6 O 0.000000 7 O 4.492303 0.000000 8 C 3.571223 4.395452 0.000000 9 C 4.395453 3.571237 1.461682 0.000000 10 C 5.155401 3.708474 2.445288 1.344005 0.000000 11 C 3.708455 5.155403 1.344005 2.445287 2.854986 12 C 4.735589 5.425246 2.512911 2.931680 2.595300 13 C 5.425230 4.735594 2.931681 2.512912 1.510694 14 H 4.499643 2.830553 4.281157 3.787802 3.225346 15 H 2.830554 4.499643 3.787795 4.281156 4.263606 16 H 3.584693 5.953665 2.110913 3.436296 3.942693 17 H 3.315220 4.713323 1.086708 2.198448 3.404610 18 H 4.713333 3.315240 2.198448 1.086708 2.111338 19 H 5.953670 3.584721 3.436296 2.110913 1.088306 20 H 5.617417 4.597447 3.740328 3.255763 2.137595 21 H 6.468943 5.615548 3.673827 3.184558 2.121558 22 H 4.597463 5.617462 3.255774 3.740345 3.345289 23 H 5.615543 6.468952 3.184545 3.673807 3.324922 11 12 13 14 15 11 C 0.000000 12 C 1.510694 0.000000 13 C 2.595300 1.559863 0.000000 14 H 4.263610 3.852753 3.255047 0.000000 15 H 3.225335 3.255050 3.852731 2.723492 0.000000 16 H 1.088306 2.223004 3.576000 5.024694 3.398307 17 H 2.111338 3.499087 4.017608 5.044046 4.317096 18 H 3.404610 4.017607 3.499088 4.317106 5.044051 19 H 3.942693 3.576000 2.223004 3.398321 5.024694 20 H 3.345273 2.196435 1.098418 2.592072 3.610449 21 H 3.324939 2.188437 1.099227 4.194655 4.883376 22 H 2.137596 1.098418 2.196434 3.610500 2.592100 23 H 2.121556 1.099227 2.188438 4.883402 4.194672 16 17 18 19 20 16 H 0.000000 17 H 2.436155 0.000000 18 H 4.301505 2.498654 0.000000 19 H 5.029945 4.301505 2.436155 0.000000 20 H 4.247096 4.803730 4.157011 2.524269 0.000000 21 H 4.242087 4.734750 4.084319 2.539296 1.736055 22 H 2.524262 4.157020 4.803751 4.247114 2.319307 23 H 2.539304 4.084308 4.734726 4.242069 2.887619 21 22 23 21 H 0.000000 22 H 2.887601 0.000000 23 H 2.295688 1.736055 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): 1.1504435 0.7331718 0.5885626 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 784.1978844507 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 0.000000 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) = -612.706530916 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= 2.27D-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= 1.36D-01 1.04D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.82D-03 8.54D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.13D-05 5.99D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.06D-08 3.21D-05. 51 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.43D-11 8.69D-07. 13 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.68D-14 2.45D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-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 -0.001629116 -0.000008861 -0.001058273 2 6 -0.001629099 0.000008846 -0.001058270 3 6 -0.000642455 0.000012565 -0.000288040 4 8 -0.000278385 0.000000003 -0.000004366 5 6 -0.000642462 -0.000012569 -0.000288030 6 8 -0.000227773 -0.000027084 0.000125111 7 8 -0.000227764 0.000027086 0.000125154 8 6 0.000561330 0.000019026 0.000159539 9 6 0.000561370 -0.000019031 0.000159564 10 6 0.001020269 -0.000030016 0.000548042 11 6 0.001020239 0.000030021 0.000548034 12 6 0.000951321 0.000005516 0.000490434 13 6 0.000951194 -0.000005506 0.000490313 14 1 -0.000180277 0.000005981 -0.000110659 15 1 -0.000180275 -0.000005982 -0.000110659 16 1 0.000108044 -0.000000649 0.000060910 17 1 0.000037114 0.000000390 0.000005798 18 1 0.000037122 -0.000000392 0.000005805 19 1 0.000108049 0.000000651 0.000060912 20 1 0.000061655 0.000005890 0.000046663 21 1 0.000079093 -0.000002388 0.000022655 22 1 0.000061693 -0.000005871 0.000046666 23 1 0.000079111 0.000002375 0.000022695 ------------------------------------------------------------------- Cartesian Forces: Max 0.001629116 RMS 0.000459356 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 = 0.000000076 at pt 68 Maximum DWI gradient std dev = 0.004080075 at pt 71 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27514 NET REACTION COORDINATE UP TO THIS POINT = 6.87811 # 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 -0.703510 -0.668776 -1.407203 2 6 0 -0.703507 0.668766 -1.407205 3 6 0 -1.556107 1.134049 -0.281787 4 8 0 -2.027840 0.000001 0.381081 5 6 0 -1.556111 -1.134053 -0.281783 6 8 0 -1.858497 2.246142 0.049741 7 8 0 -1.858505 -2.246143 0.049748 8 6 0 1.061717 0.731060 1.456283 9 6 0 1.061725 -0.731057 1.456287 10 6 0 1.739924 -1.427805 0.528744 11 6 0 1.739914 1.427809 0.528738 12 6 0 2.620514 0.779960 -0.513901 13 6 0 2.620505 -0.779954 -0.513910 14 1 0 -0.215919 -1.361656 -2.079383 15 1 0 -0.215913 1.361642 -2.079387 16 1 0 1.700301 2.515398 0.526789 17 1 0 0.464517 1.249415 2.201684 18 1 0 0.464535 -1.249414 2.201695 19 1 0 1.700322 -2.515395 0.526801 20 1 0 2.337585 -1.159092 -1.505351 21 1 0 3.645145 -1.148288 -0.363157 22 1 0 2.337626 1.159112 -1.505346 23 1 0 3.645153 1.148282 -0.363115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337543 0.000000 3 C 2.289905 1.486601 0.000000 4 O 2.323590 2.323590 1.395705 0.000000 5 C 1.486600 2.289905 2.268102 1.395705 0.000000 6 O 3.457373 2.438198 1.199208 2.276755 3.409848 7 O 2.438198 3.457373 3.409848 2.276756 1.199208 8 C 3.643503 3.364440 3.168010 3.351994 3.654113 9 C 3.364448 3.643506 3.654116 3.352003 3.168022 10 C 3.208486 3.756842 4.252514 4.031933 3.406919 11 C 3.756841 3.208477 3.406904 4.031924 4.252512 12 C 3.734429 3.443758 4.198025 4.797554 4.600165 13 C 3.443749 3.734410 4.600150 4.797546 4.198023 14 H 1.081505 2.193668 3.354997 3.345303 2.253727 15 H 2.193668 1.081505 2.253727 3.345303 3.354997 16 H 4.433689 3.595647 3.628514 4.499722 4.957469 17 H 4.250624 3.837383 3.203725 3.329786 3.991424 18 H 3.837397 4.250635 3.991437 3.329805 3.203745 19 H 3.595661 4.433695 4.957478 4.499738 3.628536 20 H 3.081931 3.549498 4.681500 4.894799 4.081496 21 H 4.497861 4.827265 5.680554 5.835684 5.201912 22 H 3.549551 3.081973 4.081529 4.894838 4.681549 23 H 4.827286 4.497877 5.201915 5.835685 5.680564 6 7 8 9 10 6 O 0.000000 7 O 4.492285 0.000000 8 C 3.577915 4.401110 0.000000 9 C 4.401112 3.577930 1.462117 0.000000 10 C 5.164878 3.721265 2.445607 1.343782 0.000000 11 C 3.721245 5.164879 1.343782 2.445607 2.855614 12 C 4.746464 5.434759 2.512740 2.931661 2.595529 13 C 5.434742 4.746468 2.931662 2.512740 1.510715 14 H 4.499716 2.830832 4.302644 3.811954 3.260679 15 H 2.830832 4.499715 3.811946 4.302643 4.290531 16 H 3.600711 5.963635 2.110832 3.436746 3.943403 17 H 3.319747 4.716586 1.086721 2.198759 3.404834 18 H 4.716598 3.319768 2.198759 1.086721 2.111210 19 H 5.963641 3.600740 3.436746 2.110832 1.088312 20 H 5.623258 4.605126 3.737886 3.253050 2.137042 21 H 6.479407 5.627250 3.676467 3.187243 2.122141 22 H 4.605146 5.623308 3.253062 3.737905 3.344684 23 H 5.627247 6.479416 3.187228 3.676444 3.325888 11 12 13 14 15 11 C 0.000000 12 C 1.510715 0.000000 13 C 2.595529 1.559913 0.000000 14 H 4.290536 3.883633 3.291563 0.000000 15 H 3.260668 3.291567 3.883609 2.723298 0.000000 16 H 1.088312 2.222965 3.576195 5.049315 3.434412 17 H 2.111210 3.499015 4.017595 5.060456 4.336260 18 H 3.404834 4.017594 3.499016 4.336271 5.060463 19 H 3.943403 3.576195 2.222964 3.434427 5.049315 20 H 3.344666 2.196121 1.098520 2.625057 3.633726 21 H 3.325907 2.188774 1.099219 4.230694 4.914565 22 H 2.137044 1.098520 2.196120 3.633783 2.625090 23 H 2.122139 1.099219 2.188774 4.914595 4.230714 16 17 18 19 20 16 H 0.000000 17 H 2.436216 0.000000 18 H 4.301888 2.498828 0.000000 19 H 5.030793 4.301887 2.436216 0.000000 20 H 4.247070 4.801187 4.154355 2.524936 0.000000 21 H 4.242289 4.737486 4.087172 2.538373 1.736213 22 H 2.524929 4.154366 4.801210 4.247090 2.318205 23 H 2.538382 4.087158 4.737460 4.242268 2.887631 21 22 23 21 H 0.000000 22 H 2.887611 0.000000 23 H 2.296570 1.736213 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): 1.1485109 0.7275924 0.5854296 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 782.9427500911 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 0.000000 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) = -612.706832652 A.U. after 10 cycles NFock= 10 Conv=0.84D-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= 2.27D-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= 1.37D-01 9.98D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.84D-03 8.58D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.13D-05 6.16D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.09D-08 3.21D-05. 51 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.46D-11 8.68D-07. 14 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.71D-14 2.46D-08. 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 -0.001455988 -0.000009514 -0.000919611 2 6 -0.001455969 0.000009498 -0.000919609 3 6 -0.000580928 0.000012009 -0.000255429 4 8 -0.000242238 0.000000004 0.000005196 5 6 -0.000580936 -0.000012013 -0.000255420 6 8 -0.000235490 -0.000025936 0.000086678 7 8 -0.000235488 0.000025939 0.000086717 8 6 0.000519650 0.000015210 0.000143247 9 6 0.000519701 -0.000015215 0.000143280 10 6 0.000905288 -0.000023575 0.000471620 11 6 0.000905246 0.000023579 0.000471603 12 6 0.000871850 0.000004259 0.000444971 13 6 0.000871708 -0.000004248 0.000444836 14 1 -0.000163868 0.000006243 -0.000095727 15 1 -0.000163866 -0.000006244 -0.000095727 16 1 0.000093423 -0.000000407 0.000051283 17 1 0.000034317 0.000000197 0.000004719 18 1 0.000034328 -0.000000199 0.000004727 19 1 0.000093430 0.000000409 0.000051287 20 1 0.000060135 0.000004833 0.000041192 21 1 0.000072749 -0.000002035 0.000024463 22 1 0.000060178 -0.000004813 0.000041196 23 1 0.000072768 0.000002020 0.000024509 ------------------------------------------------------------------- Cartesian Forces: Max 0.001455988 RMS 0.000410465 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 = 0.000000057 at pt 68 Maximum DWI gradient std dev = 0.004417975 at pt 71 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27514 NET REACTION COORDINATE UP TO THIS POINT = 7.15325 # 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 -0.720455 -0.668697 -1.418035 2 6 0 -0.720452 0.668687 -1.418037 3 6 0 -1.562963 1.133955 -0.284661 4 8 0 -2.030087 0.000001 0.381336 5 6 0 -1.562968 -1.133958 -0.284658 6 8 0 -1.860792 2.246126 0.050471 7 8 0 -1.860801 -2.246126 0.050479 8 6 0 1.067846 0.731260 1.457996 9 6 0 1.067855 -0.731257 1.458001 10 6 0 1.750552 -1.428091 0.534124 11 6 0 1.750541 1.428095 0.534118 12 6 0 2.630841 0.779985 -0.508636 13 6 0 2.630831 -0.779979 -0.508647 14 1 0 -0.237525 -1.361570 -2.093682 15 1 0 -0.237518 1.361555 -2.093685 16 1 0 1.713280 2.515775 0.533735 17 1 0 0.469292 1.249485 2.202418 18 1 0 0.469312 -1.249484 2.202431 19 1 0 1.713303 -2.515771 0.533747 20 1 0 2.346199 -1.158570 -1.499916 21 1 0 3.655565 -1.148695 -0.359528 22 1 0 2.346248 1.158593 -1.499909 23 1 0 3.655575 1.148686 -0.359478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337384 0.000000 3 C 2.289959 1.486889 0.000000 4 O 2.323796 2.323796 1.395568 0.000000 5 C 1.486889 2.289959 2.267913 1.395568 0.000000 6 O 3.457321 2.438279 1.199141 2.276666 3.409689 7 O 2.438279 3.457321 3.409689 2.276667 1.199141 8 C 3.664622 3.387254 3.181222 3.360227 3.665660 9 C 3.387263 3.664626 3.665664 3.360237 3.181235 10 C 3.239364 3.783288 4.267771 4.044258 3.425833 11 C 3.783287 3.239354 3.425818 4.044248 4.267769 12 C 3.762562 3.474272 4.214672 4.808813 4.615342 13 C 3.474261 3.762542 4.615325 4.808804 4.214668 14 H 1.081569 2.193549 3.355143 3.345574 2.254146 15 H 2.193549 1.081569 2.254146 3.345574 3.355143 16 H 4.457952 3.625493 3.648694 4.512776 4.972335 17 H 4.266451 3.854934 3.213872 3.335334 3.999554 18 H 3.854949 4.266463 3.999569 3.335355 3.213895 19 H 3.625508 4.457959 4.972345 4.512793 3.648718 20 H 3.106614 3.570703 4.691915 4.902375 4.093781 21 H 4.527735 4.855187 5.696414 5.847651 5.219090 22 H 3.570765 3.106663 4.093820 4.902421 4.691971 23 H 4.855210 4.527754 5.219096 5.847653 5.696425 6 7 8 9 10 6 O 0.000000 7 O 4.492252 0.000000 8 C 3.585090 4.407143 0.000000 9 C 4.407145 3.585104 1.462518 0.000000 10 C 5.174514 3.734296 2.445899 1.343578 0.000000 11 C 3.734276 5.174514 1.343578 2.445899 2.856185 12 C 4.757830 5.444705 2.512563 2.931628 2.595738 13 C 5.444686 4.757832 2.931629 2.512563 1.510732 14 H 4.499761 2.831058 4.324158 3.836113 3.295791 15 H 2.831058 4.499761 3.836103 4.324158 4.317398 16 H 3.616663 5.973550 2.110767 3.437159 3.944042 17 H 3.324675 4.720114 1.086733 2.199040 3.405032 18 H 4.720128 3.324699 2.199040 1.086733 2.111096 19 H 5.973556 3.616694 3.437159 2.110767 1.088318 20 H 5.629781 4.613605 3.735624 3.250543 2.136528 21 H 6.490231 5.639393 3.678847 3.189656 2.122675 22 H 4.613631 5.629838 3.250558 3.735647 3.344110 23 H 5.639392 6.490241 3.189639 3.678820 3.326773 11 12 13 14 15 11 C 0.000000 12 C 1.510732 0.000000 13 C 2.595738 1.559964 0.000000 14 H 4.317402 3.914863 3.328370 0.000000 15 H 3.295779 3.328377 3.914836 2.723125 0.000000 16 H 1.088318 2.222931 3.576374 5.073732 3.470040 17 H 2.111096 3.498934 4.017568 5.076778 4.355301 18 H 3.405032 4.017567 3.498935 4.355314 5.076786 19 H 3.944042 3.576374 2.222931 3.470056 5.073733 20 H 3.344089 2.195826 1.098617 2.658834 3.657757 21 H 3.326795 2.189086 1.099212 4.267171 4.946186 22 H 2.136530 1.098617 2.195825 3.657823 2.658874 23 H 2.122672 1.099212 2.189087 4.946218 4.267196 16 17 18 19 20 16 H 0.000000 17 H 2.436288 0.000000 18 H 4.302230 2.498970 0.000000 19 H 5.031546 4.302230 2.436288 0.000000 20 H 4.247014 4.798832 4.151908 2.525537 0.000000 21 H 4.242491 4.739954 4.089743 2.537562 1.736381 22 H 2.525529 4.151921 4.798859 4.247038 2.317163 23 H 2.537571 4.089727 4.739923 4.242467 2.887645 21 22 23 21 H 0.000000 22 H 2.887622 0.000000 23 H 2.297382 1.736381 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): 1.1466832 0.7220005 0.5822464 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 781.6928553770 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 0.000000 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) = -612.707101688 A.U. after 10 cycles NFock= 10 Conv=0.79D-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= 2.27D-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= 1.38D-01 9.83D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.87D-03 8.62D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.14D-05 6.27D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.11D-08 3.21D-05. 50 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.49D-11 8.68D-07. 14 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.81D-14 2.42D-08. 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 -0.001292256 -0.000010317 -0.000792250 2 6 -0.001292237 0.000010299 -0.000792247 3 6 -0.000523120 0.000011278 -0.000224704 4 8 -0.000212007 0.000000004 0.000011513 5 6 -0.000523131 -0.000011283 -0.000224696 6 8 -0.000239194 -0.000024364 0.000056010 7 8 -0.000239199 0.000024367 0.000056047 8 6 0.000475725 0.000012346 0.000124613 9 6 0.000475789 -0.000012351 0.000124655 10 6 0.000803054 -0.000018107 0.000405543 11 6 0.000802996 0.000018110 0.000405515 12 6 0.000792891 0.000003058 0.000398923 13 6 0.000792729 -0.000003046 0.000398769 14 1 -0.000147777 0.000006423 -0.000081682 15 1 -0.000147775 -0.000006424 -0.000081682 16 1 0.000081286 -0.000000296 0.000043468 17 1 0.000031392 0.000000061 0.000003545 18 1 0.000031405 -0.000000063 0.000003555 19 1 0.000081296 0.000000298 0.000043474 20 1 0.000057689 0.000003876 0.000036264 21 1 0.000066341 -0.000001711 0.000024522 22 1 0.000057740 -0.000003852 0.000036269 23 1 0.000066362 0.000001694 0.000024575 ------------------------------------------------------------------- Cartesian Forces: Max 0.001292256 RMS 0.000364848 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 = 0.000000046 at pt 37 Maximum DWI gradient std dev = 0.004868429 at pt 95 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27514 NET REACTION COORDINATE UP TO THIS POINT = 7.42839 # 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 -0.737354 -0.668626 -1.428533 2 6 0 -0.737350 0.668615 -1.428535 3 6 0 -1.569919 1.133863 -0.287485 4 8 0 -2.032344 0.000001 0.381677 5 6 0 -1.569924 -1.133866 -0.287482 6 8 0 -1.863397 2.246104 0.051005 7 8 0 -1.863406 -2.246104 0.051013 8 6 0 1.074147 0.731445 1.459658 9 6 0 1.074157 -0.731442 1.459664 10 6 0 1.761179 -1.428350 0.539328 11 6 0 1.761167 1.428354 0.539322 12 6 0 2.641418 0.780009 -0.503343 13 6 0 2.641405 -0.780002 -0.503356 14 1 0 -0.259221 -1.361498 -2.107673 15 1 0 -0.259213 1.361483 -2.107677 16 1 0 1.726051 2.516112 0.540367 17 1 0 0.474189 1.249544 2.203055 18 1 0 0.474211 -1.249543 2.203069 19 1 0 1.726075 -2.516108 0.540381 20 1 0 2.355397 -1.158080 -1.494526 21 1 0 3.666193 -1.149068 -0.355518 22 1 0 2.355455 1.158108 -1.494518 23 1 0 3.666207 1.149056 -0.355459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337241 0.000000 3 C 2.290004 1.487152 0.000000 4 O 2.323988 2.323988 1.395442 0.000000 5 C 1.487151 2.290004 2.267729 1.395442 0.000000 6 O 3.457261 2.438338 1.199077 2.276591 3.409530 7 O 2.438337 3.457261 3.409530 2.276591 1.199077 8 C 3.685564 3.409858 3.194610 3.368581 3.677362 9 C 3.409868 3.685568 3.677367 3.368591 3.194624 10 C 3.269912 3.809514 4.283079 4.056581 3.444790 11 C 3.809512 3.269901 3.444774 4.056571 4.283076 12 C 3.790860 3.504920 4.231686 4.820345 4.630865 13 C 3.504907 3.790836 4.630846 4.820334 4.231680 14 H 1.081625 2.193443 3.355270 3.345819 2.254519 15 H 2.193443 1.081625 2.254519 3.345819 3.355270 16 H 4.481907 3.654882 3.668701 4.525652 4.987095 17 H 4.282014 3.872177 3.224058 3.340880 4.007719 18 H 3.872195 4.282028 4.007737 3.340905 3.224083 19 H 3.654900 4.481915 4.987106 4.525672 3.668727 20 H 3.131937 3.592528 4.702984 4.910556 4.106786 21 H 4.557786 4.883291 5.712554 5.859790 5.236581 22 H 3.592601 3.131997 4.106833 4.910611 4.703050 23 H 4.883319 4.557810 5.236589 5.859793 5.712566 6 7 8 9 10 6 O 0.000000 7 O 4.492208 0.000000 8 C 3.592723 4.413535 0.000000 9 C 4.413538 3.592739 1.462886 0.000000 10 C 5.184363 3.747637 2.446167 1.343391 0.000000 11 C 3.747616 5.184363 1.343391 2.446167 2.856704 12 C 4.769706 5.455099 2.512384 2.931585 2.595926 13 C 5.455078 4.769707 2.931586 2.512384 1.510743 14 H 4.499784 2.831230 4.345587 3.860150 3.330630 15 H 2.831231 4.499784 3.860139 4.345587 4.344166 16 H 3.632701 5.983508 2.110714 3.437540 3.944619 17 H 3.329978 4.723895 1.086746 2.199295 3.405209 18 H 4.723911 3.330005 2.199295 1.086746 2.110993 19 H 5.983516 3.632734 3.437540 2.110714 1.088325 20 H 5.636964 4.622855 3.733512 3.248205 2.136049 21 H 6.501447 5.652010 3.681018 3.191857 2.123165 22 H 4.622888 5.637031 3.248222 3.733539 3.343569 23 H 5.652012 6.501457 3.191837 3.680987 3.327581 11 12 13 14 15 11 C 0.000000 12 C 1.510743 0.000000 13 C 2.595926 1.560010 0.000000 14 H 4.344170 3.946344 3.365353 0.000000 15 H 3.330616 3.365362 3.946313 2.722980 0.000000 16 H 1.088325 2.222900 3.576534 5.097967 3.505221 17 H 2.110994 3.498848 4.017530 5.092917 4.374107 18 H 3.405209 4.017529 3.498849 4.374123 5.092926 19 H 3.944619 3.576534 2.222899 3.505241 5.097969 20 H 3.343545 2.195550 1.098709 2.693242 3.682437 21 H 3.327607 2.189372 1.099207 4.303957 4.978126 22 H 2.136051 1.098709 2.195549 3.682513 2.693291 23 H 2.123162 1.099207 2.189373 4.978163 4.303988 16 17 18 19 20 16 H 0.000000 17 H 2.436367 0.000000 18 H 4.302539 2.499087 0.000000 19 H 5.032220 4.302539 2.436367 0.000000 20 H 4.246947 4.796635 4.149632 2.526090 0.000000 21 H 4.242677 4.742207 4.092092 2.536827 1.736550 22 H 2.526080 4.149647 4.796667 4.246975 2.316188 23 H 2.536839 4.092074 4.742171 4.242649 2.887659 21 22 23 21 H 0.000000 22 H 2.887631 0.000000 23 H 2.298124 1.736550 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): 1.1449670 0.7163955 0.5790106 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 780.4480544727 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 0.000000 0.000055 Rot= 1.000000 0.000000 -0.000004 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) = -612.707339945 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= 2.28D-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= 1.39D-01 1.20D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.89D-03 8.64D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.15D-05 6.35D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.14D-08 3.24D-05. 50 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.52D-11 8.67D-07. 14 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.84D-14 2.41D-08. InvSVY: IOpt=1 It= 1 EMax= 7.77D-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 -0.001135628 -0.000011214 -0.000673870 2 6 -0.001135609 0.000011194 -0.000673868 3 6 -0.000468418 0.000010315 -0.000195203 4 8 -0.000188292 0.000000004 0.000014547 5 6 -0.000468431 -0.000010321 -0.000195194 6 8 -0.000239139 -0.000022433 0.000032405 7 8 -0.000239152 0.000022436 0.000032440 8 6 0.000430919 0.000010152 0.000104786 9 6 0.000431000 -0.000010158 0.000104839 10 6 0.000708940 -0.000013302 0.000345982 11 6 0.000708863 0.000013306 0.000345940 12 6 0.000715300 0.000001956 0.000352805 13 6 0.000715107 -0.000001941 0.000352623 14 1 -0.000131586 0.000006487 -0.000068542 15 1 -0.000131583 -0.000006489 -0.000068542 16 1 0.000070741 -0.000000291 0.000036797 17 1 0.000028448 -0.000000032 0.000002369 18 1 0.000028464 0.000000029 0.000002382 19 1 0.000070754 0.000000294 0.000036806 20 1 0.000054709 0.000003004 0.000031688 21 1 0.000059899 -0.000001399 0.000023526 22 1 0.000054772 -0.000002977 0.000031695 23 1 0.000059923 0.000001380 0.000023590 ------------------------------------------------------------------- Cartesian Forces: Max 0.001135628 RMS 0.000321707 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 = 0.000000036 at pt 37 Maximum DWI gradient std dev = 0.005362507 at pt 95 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27514 NET REACTION COORDINATE UP TO THIS POINT = 7.70354 # 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 -0.754173 -0.668562 -1.438657 2 6 0 -0.754169 0.668551 -1.438658 3 6 0 -1.576996 1.133773 -0.290245 4 8 0 -2.034672 0.000001 0.382086 5 6 0 -1.577001 -1.133776 -0.290242 6 8 0 -1.866338 2.246077 0.051366 7 8 0 -1.866346 -2.246078 0.051374 8 6 0 1.080611 0.731614 1.461227 9 6 0 1.080622 -0.731612 1.461234 10 6 0 1.771841 -1.428584 0.544347 11 6 0 1.771827 1.428588 0.544339 12 6 0 2.652264 0.780029 -0.498045 13 6 0 2.652248 -0.780022 -0.498061 14 1 0 -0.280911 -1.361440 -2.121271 15 1 0 -0.280904 1.361424 -2.121274 16 1 0 1.738694 2.516413 0.546708 17 1 0 0.479203 1.249595 2.203553 18 1 0 0.479229 -1.249594 2.203571 19 1 0 1.738721 -2.516409 0.546724 20 1 0 2.365191 -1.157629 -1.489204 21 1 0 3.677053 -1.149406 -0.351173 22 1 0 2.365262 1.157662 -1.489193 23 1 0 3.677071 1.149389 -0.351100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337113 0.000000 3 C 2.290043 1.487390 0.000000 4 O 2.324168 2.324168 1.395326 0.000000 5 C 1.487389 2.290043 2.267549 1.395327 0.000000 6 O 3.457195 2.438377 1.199015 2.276526 3.409372 7 O 2.438376 3.457195 3.409372 2.276527 1.199015 8 C 3.706245 3.432161 3.208156 3.377098 3.689204 9 C 3.432174 3.706250 3.689211 3.377111 3.208172 10 C 3.300103 3.835493 4.298479 4.068995 3.463841 11 C 3.835491 3.300090 3.463823 4.068983 4.298475 12 C 3.819291 3.535671 4.249113 4.832230 4.646775 13 C 3.535654 3.819262 4.646752 4.832216 4.249103 14 H 1.081674 2.193352 3.355380 3.346041 2.254850 15 H 2.193352 1.081674 2.254850 3.346041 3.355380 16 H 4.505566 3.683835 3.688630 4.538472 5.001820 17 H 4.297236 3.889026 3.234254 3.346460 4.015899 18 H 3.889048 4.297253 4.015920 3.346489 3.234284 19 H 3.683856 4.505576 5.001833 4.538493 3.688659 20 H 3.157875 3.614954 4.714749 4.919413 4.120553 21 H 4.587984 4.911550 5.729019 5.872190 5.254431 22 H 3.615042 3.157948 4.120613 4.919480 4.714829 23 H 4.911583 4.588015 5.254443 5.872194 5.729033 6 7 8 9 10 6 O 0.000000 7 O 4.492155 0.000000 8 C 3.600807 4.420282 0.000000 9 C 4.420287 3.600825 1.463226 0.000000 10 C 5.194469 3.761346 2.446410 1.343218 0.000000 11 C 3.761324 5.194467 1.343218 2.446410 2.857171 12 C 4.782145 5.465988 2.512207 2.931533 2.596092 13 C 5.465964 4.782143 2.931535 2.512208 1.510749 14 H 4.499789 2.831356 4.366796 3.883915 3.365088 15 H 2.831356 4.499789 3.883903 4.366797 4.370748 16 H 3.648931 5.993579 2.110669 3.437889 3.945137 17 H 3.335633 4.727917 1.086759 2.199528 3.405366 18 H 4.727937 3.335663 2.199528 1.086759 2.110902 19 H 5.993589 3.648967 3.437889 2.110669 1.088332 20 H 5.644856 4.632927 3.731545 3.246027 2.135605 21 H 6.513104 5.665158 3.683008 3.193873 2.123613 22 H 4.632970 5.644936 3.246047 3.731578 3.343067 23 H 5.665164 6.513114 3.193849 3.682970 3.328313 11 12 13 14 15 11 C 0.000000 12 C 1.510749 0.000000 13 C 2.596092 1.560051 0.000000 14 H 4.370751 3.977973 3.402393 0.000000 15 H 3.365072 3.402406 3.977938 2.722864 0.000000 16 H 1.088332 2.222869 3.576675 5.121978 3.539902 17 H 2.110902 3.498760 4.017485 5.108755 4.392540 18 H 3.405366 4.017484 3.498760 4.392559 5.108767 19 H 3.945137 3.576675 2.222869 3.539924 5.121981 20 H 3.343037 2.195296 1.098795 2.728169 3.707689 21 H 3.328345 2.189631 1.099203 4.340932 5.010284 22 H 2.135608 1.098795 2.195295 3.707780 2.728230 23 H 2.123609 1.099204 2.189632 5.010328 4.340972 16 17 18 19 20 16 H 0.000000 17 H 2.436449 0.000000 18 H 4.302820 2.499189 0.000000 19 H 5.032822 4.302819 2.436449 0.000000 20 H 4.246883 4.794594 4.147516 2.526608 0.000000 21 H 4.242836 4.744268 4.094244 2.536148 1.736711 22 H 2.526596 4.147535 4.794633 4.246917 2.315290 23 H 2.536162 4.094223 4.744224 4.242801 2.887670 21 22 23 21 H 0.000000 22 H 2.887637 0.000000 23 H 2.298795 1.736711 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): 1.1433739 0.7107725 0.5757160 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 779.2076256958 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= 0.000332 0.000000 0.000061 Rot= 1.000000 0.000000 -0.000008 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) = -612.707548971 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= 2.28D-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= 1.39D-01 1.27D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.92D-03 8.66D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.16D-05 6.40D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.16D-08 3.28D-05. 50 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.55D-11 8.66D-07. 14 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.86D-14 2.40D-08. 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 -0.000985659 -0.000011847 -0.000563489 2 6 -0.000985639 0.000011822 -0.000563488 3 6 -0.000416209 0.000009591 -0.000166935 4 8 -0.000171236 0.000000004 0.000014510 5 6 -0.000416226 -0.000009597 -0.000166927 6 8 -0.000235590 -0.000020455 0.000015062 7 8 -0.000235612 0.000020457 0.000015097 8 6 0.000385762 0.000008378 0.000084288 9 6 0.000385868 -0.000008383 0.000084360 10 6 0.000620323 -0.000008949 0.000291033 11 6 0.000620219 0.000008953 0.000290972 12 6 0.000640495 0.000001112 0.000307793 13 6 0.000640253 -0.000001093 0.000307565 14 1 -0.000115297 0.000006402 -0.000056390 15 1 -0.000115294 -0.000006404 -0.000056390 16 1 0.000061208 -0.000000373 0.000030784 17 1 0.000025511 -0.000000114 0.000001101 18 1 0.000025531 0.000000112 0.000001119 19 1 0.000061225 0.000000377 0.000030796 20 1 0.000051539 0.000002273 0.000027460 21 1 0.000053590 -0.000001107 0.000022064 22 1 0.000051620 -0.000002239 0.000027469 23 1 0.000053619 0.000001082 0.000022144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000985659 RMS 0.000280796 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 = 0.000000035 at pt 45 Maximum DWI gradient std dev = 0.005911056 at pt 95 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27514 NET REACTION COORDINATE UP TO THIS POINT = 7.97868 # 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 -0.770869 -0.668506 -1.448351 2 6 0 -0.770864 0.668494 -1.448352 3 6 0 -1.584222 1.133686 -0.292924 4 8 0 -2.037155 0.000001 0.382539 5 6 0 -1.584227 -1.133690 -0.292920 6 8 0 -1.869646 2.246048 0.051579 7 8 0 -1.869655 -2.246049 0.051588 8 6 0 1.087228 0.731770 1.462651 9 6 0 1.087242 -0.731768 1.462659 10 6 0 1.782558 -1.428789 0.549148 11 6 0 1.782543 1.428794 0.549140 12 6 0 2.663430 0.780045 -0.492748 13 6 0 2.663408 -0.780038 -0.492769 14 1 0 -0.302481 -1.361394 -2.134375 15 1 0 -0.302473 1.361377 -2.134379 16 1 0 1.751245 2.516678 0.552736 17 1 0 0.484309 1.249640 2.203848 18 1 0 0.484341 -1.249640 2.203869 19 1 0 1.751277 -2.516674 0.552755 20 1 0 2.375672 -1.157220 -1.483965 21 1 0 3.688192 -1.149709 -0.346466 22 1 0 2.375764 1.157261 -1.483951 23 1 0 3.688215 1.149685 -0.346373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337000 0.000000 3 C 2.290076 1.487605 0.000000 4 O 2.324336 2.324336 1.395221 0.000000 5 C 1.487605 2.290076 2.267376 1.395222 0.000000 6 O 3.457127 2.438399 1.198957 2.276472 3.409219 7 O 2.438399 3.457127 3.409219 2.276472 1.198957 8 C 3.726557 3.454048 3.221836 3.385838 3.701168 9 C 3.454064 3.726564 3.701177 3.385853 3.221855 10 C 3.329868 3.861162 4.313998 4.081594 3.483017 11 C 3.861158 3.329852 3.482996 4.081580 4.313992 12 C 3.847841 3.566511 4.267029 4.844595 4.663143 13 C 3.566488 3.847806 4.663115 4.844577 4.267015 14 H 1.081716 2.193275 3.355476 3.346243 2.255144 15 H 2.193275 1.081716 2.255145 3.346243 3.355476 16 H 4.528885 3.712300 3.708523 4.551330 5.016542 17 H 4.311996 3.905350 3.244401 3.352096 4.024047 18 H 3.905378 4.312018 4.024074 3.352132 3.244438 19 H 3.712326 4.528898 5.016558 4.551356 3.708557 20 H 3.184467 3.638020 4.727324 4.929101 4.135207 21 H 4.618325 4.939959 5.745877 5.884971 5.272715 22 H 3.638130 3.184561 4.135286 4.929188 4.727424 23 H 4.940000 4.618365 5.272732 5.884977 5.745895 6 7 8 9 10 6 O 0.000000 7 O 4.492097 0.000000 8 C 3.609331 4.427377 0.000000 9 C 4.427383 3.609351 1.463538 0.000000 10 C 5.204864 3.775466 2.446628 1.343059 0.000000 11 C 3.775441 5.204861 1.343059 2.446628 2.857583 12 C 4.795231 5.477446 2.512037 2.931479 2.596235 13 C 5.477417 4.795225 2.931480 2.512038 1.510751 14 H 4.499782 2.831445 4.387621 3.907226 3.399004 15 H 2.831446 4.499782 3.907210 4.387624 4.397010 16 H 3.665413 6.003802 2.110630 3.438206 3.945593 17 H 3.341587 4.732147 1.086772 2.199742 3.405505 18 H 4.732171 3.341623 2.199742 1.086772 2.110821 19 H 6.003814 3.665455 3.438206 2.110630 1.088340 20 H 5.653570 4.643950 3.729734 3.244019 2.135201 21 H 6.525272 5.678915 3.684818 3.195708 2.124018 22 H 4.644009 5.653670 3.244045 3.729776 3.342610 23 H 5.678926 6.525282 3.195678 3.684769 3.328966 11 12 13 14 15 11 C 0.000000 12 C 1.510751 0.000000 13 C 2.596235 1.560083 0.000000 14 H 4.397013 4.009654 3.439381 0.000000 15 H 3.398986 3.439401 4.009612 2.722771 0.000000 16 H 1.088340 2.222838 3.576794 5.145658 3.573942 17 H 2.110821 3.498674 4.017438 5.124130 4.410410 18 H 3.405505 4.017437 3.498674 4.410435 5.124147 19 H 3.945593 3.576794 2.222838 3.573970 5.145664 20 H 3.342572 2.195065 1.098875 2.763553 3.733474 21 H 3.329007 2.189860 1.099201 4.378002 5.042578 22 H 2.135205 1.098875 2.195064 3.733587 2.763634 23 H 2.124013 1.099202 2.189861 5.042631 4.378055 16 17 18 19 20 16 H 0.000000 17 H 2.436530 0.000000 18 H 4.303073 2.499280 0.000000 19 H 5.033351 4.303072 2.436530 0.000000 20 H 4.246832 4.792723 4.145575 2.527095 0.000000 21 H 4.242961 4.746139 4.096200 2.535514 1.736856 22 H 2.527080 4.145599 4.792773 4.246876 2.314481 23 H 2.535532 4.096173 4.746083 4.242917 2.887680 21 22 23 21 H 0.000000 22 H 2.887637 0.000000 23 H 2.299394 1.736856 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): 1.1419226 0.7051255 0.5723544 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 777.9709682367 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= 0.000354 0.000000 0.000067 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) = -612.707730355 A.U. after 11 cycles NFock= 11 Conv=0.35D-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= 2.28D-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= 1.40D-01 1.30D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.94D-03 8.67D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.16D-05 6.45D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.18D-08 3.32D-05. 49 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.57D-11 8.65D-07. 14 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.91D-14 2.44D-08. InvSVY: IOpt=1 It= 1 EMax= 1.17D-15 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 -0.000843556 -0.000012063 -0.000462027 2 6 -0.000843534 0.000012031 -0.000462025 3 6 -0.000366666 0.000008755 -0.000139991 4 8 -0.000159876 0.000000004 0.000011953 5 6 -0.000366688 -0.000008764 -0.000139982 6 8 -0.000228722 -0.000018317 0.000003216 7 8 -0.000228755 0.000018317 0.000003253 8 6 0.000340354 0.000006982 0.000063499 9 6 0.000340498 -0.000006987 0.000063599 10 6 0.000536859 -0.000005058 0.000239879 11 6 0.000536714 0.000005065 0.000239790 12 6 0.000570278 0.000000604 0.000265709 13 6 0.000569951 -0.000000579 0.000265404 14 1 -0.000099356 0.000006136 -0.000045385 15 1 -0.000099352 -0.000006139 -0.000045385 16 1 0.000052383 -0.000000467 0.000025234 17 1 0.000022450 -0.000000176 -0.000000291 18 1 0.000022476 0.000000173 -0.000000266 19 1 0.000052407 0.000000472 0.000025251 20 1 0.000048442 0.000001682 0.000023637 21 1 0.000047551 -0.000000835 0.000020584 22 1 0.000048554 -0.000001636 0.000023652 23 1 0.000047588 0.000000801 0.000020692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843556 RMS 0.000242421 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 = 0.000000042 at pt 16 Maximum DWI gradient std dev = 0.006473267 at pt 95 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27513 NET REACTION COORDINATE UP TO THIS POINT = 8.25381 # 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 -0.787384 -0.668457 -1.457553 2 6 0 -0.787378 0.668445 -1.457555 3 6 0 -1.591618 1.133604 -0.295501 4 8 0 -2.039888 0.000001 0.383009 5 6 0 -1.591624 -1.133607 -0.295497 6 8 0 -1.873354 2.246017 0.051672 7 8 0 -1.873364 -2.246018 0.051682 8 6 0 1.093960 0.731913 1.463855 9 6 0 1.093978 -0.731910 1.463866 10 6 0 1.793332 -1.428965 0.553684 11 6 0 1.793312 1.428970 0.553673 12 6 0 2.674998 0.780058 -0.487436 13 6 0 2.674968 -0.780050 -0.487465 14 1 0 -0.323803 -1.361357 -2.146881 15 1 0 -0.323793 1.361340 -2.146884 16 1 0 1.763694 2.516905 0.558391 17 1 0 0.489431 1.249683 2.203828 18 1 0 0.489472 -1.249684 2.203856 19 1 0 1.763734 -2.516900 0.558415 20 1 0 2.387010 -1.156859 -1.478817 21 1 0 3.699677 -1.149977 -0.341295 22 1 0 2.387137 1.156914 -1.478798 23 1 0 3.699710 1.149941 -0.341168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336902 0.000000 3 C 2.290105 1.487798 0.000000 4 O 2.324494 2.324494 1.395126 0.000000 5 C 1.487798 2.290105 2.267211 1.395127 0.000000 6 O 3.457059 2.438410 1.198903 2.276424 3.409070 7 O 2.438410 3.457059 3.409070 2.276424 1.198903 8 C 3.746347 3.475356 3.235586 3.394838 3.713199 9 C 3.475376 3.746358 3.713211 3.394857 3.235610 10 C 3.359098 3.886422 4.329637 4.094465 3.502323 11 C 3.886415 3.359077 3.502298 4.094447 4.329629 12 C 3.876521 3.597450 4.285540 4.857604 4.680066 13 C 3.597416 3.876475 4.680030 4.857578 4.285518 14 H 1.081753 2.193210 3.355562 3.346429 2.255407 15 H 2.193210 1.081753 2.255408 3.346429 3.355561 16 H 4.551764 3.740162 3.728374 4.564296 5.031255 17 H 4.326111 3.920945 3.254364 3.357758 4.032058 18 H 3.920982 4.326141 4.032094 3.357805 3.254412 19 H 3.740197 4.551784 5.031276 4.564329 3.728417 20 H 3.211817 3.661821 4.740880 4.939853 4.150942 21 H 4.648829 4.968537 5.763215 5.898277 5.291525 22 H 3.661968 3.211947 4.151051 4.939972 4.741015 23 H 4.968591 4.648884 5.291551 5.898286 5.763237 6 7 8 9 10 6 O 0.000000 7 O 4.492035 0.000000 8 C 3.618249 4.434785 0.000000 9 C 4.434794 3.618273 1.463823 0.000000 10 C 5.215563 3.790018 2.446819 1.342912 0.000000 11 C 3.789988 5.215558 1.342912 2.446819 2.857935 12 C 4.809073 5.489570 2.511879 2.931425 2.596353 13 C 5.489534 4.809061 2.931427 2.511880 1.510750 14 H 4.499766 2.831509 4.407861 3.929860 3.432183 15 H 2.831509 4.499766 3.929840 4.407867 4.422792 16 H 3.682155 6.014181 2.110594 3.438488 3.945984 17 H 3.347717 4.736503 1.086785 2.199939 3.405626 18 H 4.736535 3.347764 2.199939 1.086785 2.110749 19 H 6.014198 3.682205 3.438489 2.110594 1.088348 20 H 5.663274 4.656123 3.728104 3.242206 2.134844 21 H 6.538033 5.693375 3.686439 3.197352 2.124376 22 H 4.656207 5.663407 3.242243 3.728162 3.342208 23 H 5.693396 6.538044 3.197310 3.686375 3.329534 11 12 13 14 15 11 C 0.000000 12 C 1.510750 0.000000 13 C 2.596354 1.560108 0.000000 14 H 4.422792 4.041315 3.476235 0.000000 15 H 3.432160 3.476264 4.041261 2.722697 0.000000 16 H 1.088348 2.222806 3.576890 5.168854 3.607139 17 H 2.110749 3.498593 4.017393 5.138828 4.427471 18 H 3.405626 4.017391 3.498594 4.427505 5.138851 19 H 3.945984 3.576890 2.222805 3.607176 5.168865 20 H 3.342156 2.194863 1.098947 2.799399 3.759800 21 H 3.329589 2.190059 1.099200 4.415112 5.074956 22 H 2.134849 1.098947 2.194861 3.759949 2.799513 23 H 2.124371 1.099201 2.190060 5.075025 4.415188 16 17 18 19 20 16 H 0.000000 17 H 2.436608 0.000000 18 H 4.303300 2.499367 0.000000 19 H 5.033805 4.303299 2.436608 0.000000 20 H 4.246797 4.791047 4.143833 2.527549 0.000000 21 H 4.243051 4.747810 4.097945 2.534923 1.736980 22 H 2.527527 4.143866 4.791115 4.246855 2.313773 23 H 2.534947 4.097908 4.747735 4.242992 2.887690 21 22 23 21 H 0.000000 22 H 2.887632 0.000000 23 H 2.299918 1.736980 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): 1.1406397 0.6994516 0.5689176 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 776.7385068005 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= 0.000381 0.000000 0.000074 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) = -612.707886065 A.U. after 11 cycles NFock= 11 Conv=0.35D-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= 2.28D-01 1.25D-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= 1.40D-01 1.32D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.96D-03 8.67D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.17D-05 6.49D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.21D-08 3.36D-05. 49 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.59D-11 8.64D-07. 14 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.93D-14 2.43D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 -0.000712096 -0.000011567 -0.000371214 2 6 -0.000712068 0.000011522 -0.000371211 3 6 -0.000320202 0.000007937 -0.000114973 4 8 -0.000152423 0.000000004 0.000008068 5 6 -0.000320233 -0.000007950 -0.000114962 6 8 -0.000218630 -0.000016162 -0.000003908 7 8 -0.000218678 0.000016160 -0.000003866 8 6 0.000294881 0.000005934 0.000042596 9 6 0.000295091 -0.000005937 0.000042746 10 6 0.000459335 -0.000001840 0.000193039 11 6 0.000459127 0.000001851 0.000192899 12 6 0.000506299 0.000000466 0.000228233 13 6 0.000505820 -0.000000429 0.000227793 14 1 -0.000084266 0.000005724 -0.000035653 15 1 -0.000084262 -0.000005728 -0.000035654 16 1 0.000044229 -0.000000537 0.000020121 17 1 0.000019231 -0.000000236 -0.000001917 18 1 0.000019268 0.000000231 -0.000001879 19 1 0.000044264 0.000000545 0.000020147 20 1 0.000045596 0.000001216 0.000020322 21 1 0.000041954 -0.000000598 0.000019384 22 1 0.000045761 -0.000001152 0.000020351 23 1 0.000042002 0.000000546 0.000019540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000712096 RMS 0.000207219 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 = 0.000000052 at pt 16 Maximum DWI gradient std dev = 0.007067958 at pt 95 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27513 NET REACTION COORDINATE UP TO THIS POINT = 8.52894 # OF POINTS ALONG THE PATH = 56 # 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 -0.803651 -0.668416 -1.466201 2 6 0 -0.803645 0.668402 -1.466203 3 6 0 -1.599197 1.133526 -0.297950 4 8 0 -2.042955 0.000001 0.383475 5 6 0 -1.599204 -1.133530 -0.297945 6 8 0 -1.877478 2.245985 0.051682 7 8 0 -1.877489 -2.245986 0.051692 8 6 0 1.100727 0.732042 1.464733 9 6 0 1.100751 -0.732039 1.464749 10 6 0 1.804142 -1.429110 0.557893 11 6 0 1.804116 1.429115 0.557878 12 6 0 2.687075 0.780067 -0.482063 13 6 0 2.687029 -0.780058 -0.482106 14 1 0 -0.344740 -1.361329 -2.158685 15 1 0 -0.344728 1.361310 -2.158688 16 1 0 1.776000 2.517094 0.563590 17 1 0 0.494416 1.249727 2.203327 18 1 0 0.494473 -1.249728 2.203368 19 1 0 1.776053 -2.517089 0.563624 20 1 0 2.399435 -1.156549 -1.473755 21 1 0 3.711593 -1.150211 -0.335493 22 1 0 2.399623 1.156628 -1.473726 23 1 0 3.711644 1.150155 -0.335306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336819 0.000000 3 C 2.290131 1.487971 0.000000 4 O 2.324642 2.324642 1.395042 0.000000 5 C 1.487970 2.290131 2.267056 1.395042 0.000000 6 O 3.456994 2.438413 1.198852 2.276382 3.408929 7 O 2.438412 3.456994 3.408929 2.276382 1.198852 8 C 3.765411 3.495865 3.249281 3.404077 3.725187 9 C 3.495893 3.765427 3.725206 3.404104 3.249314 10 C 3.387654 3.911148 4.345375 4.107668 3.521731 11 C 3.911136 3.387625 3.521698 4.107645 4.345362 12 C 3.905356 3.628516 4.304760 4.871432 4.697652 13 C 3.628465 3.905290 4.697600 4.871394 4.304724 14 H 1.081786 2.193156 3.355637 3.346600 2.255642 15 H 2.193157 1.081786 2.255643 3.346600 3.355637 16 H 4.574071 3.767265 3.748128 4.577403 5.045918 17 H 4.339320 3.935525 3.263909 3.363321 4.039743 18 H 3.935579 4.339365 4.039795 3.363387 3.263977 19 H 3.767314 4.574101 5.045950 4.577447 3.748186 20 H 3.240076 3.686493 4.755630 4.951944 4.167993 21 H 4.679537 4.997323 5.781121 5.912253 5.310956 22 H 3.686707 3.240270 4.168158 4.952119 4.755828 23 H 4.997401 4.679620 5.310998 5.912268 5.781151 6 7 8 9 10 6 O 0.000000 7 O 4.491971 0.000000 8 C 3.627456 4.442421 0.000000 9 C 4.442436 3.627489 1.464081 0.000000 10 C 5.226557 3.804988 2.446984 1.342779 0.000000 11 C 3.804950 5.226548 1.342779 2.446983 2.858224 12 C 4.823789 5.502466 2.511737 2.931376 2.596447 13 C 5.502416 4.823765 2.931379 2.511738 1.510747 14 H 4.499747 2.831555 4.427272 3.951547 3.464402 15 H 2.831556 4.499747 3.951519 4.427281 4.447910 16 H 3.699115 6.024694 2.110560 3.438737 3.946308 17 H 3.353802 4.740831 1.086799 2.200123 3.405731 18 H 4.740877 3.353869 2.200122 1.086799 2.110687 19 H 6.024719 3.699181 3.438737 2.110560 1.088357 20 H 5.674168 4.669683 3.726679 3.240617 2.134539 21 H 6.551471 5.708631 3.687860 3.198787 2.124686 22 H 4.669813 5.674360 3.240671 3.726764 3.341873 23 H 5.708667 6.551484 3.198726 3.687765 3.330011 11 12 13 14 15 11 C 0.000000 12 C 1.510747 0.000000 13 C 2.596448 1.560125 0.000000 14 H 4.447906 4.072903 3.512893 0.000000 15 H 3.464370 3.512940 4.072829 2.722639 0.000000 16 H 1.088357 2.222770 3.576962 5.191385 3.639247 17 H 2.110687 3.498522 4.017354 5.152567 4.443399 18 H 3.405731 4.017351 3.498523 4.443448 5.152602 19 H 3.946308 3.576962 2.222770 3.639300 5.191404 20 H 3.341795 2.194692 1.099011 2.835764 3.786711 21 H 3.330090 2.190227 1.099200 4.452239 5.107399 22 H 2.134547 1.099010 2.194690 3.786925 2.835935 23 H 2.124678 1.099201 2.190229 5.107495 4.452355 16 17 18 19 20 16 H 0.000000 17 H 2.436681 0.000000 18 H 4.303502 2.499456 0.000000 19 H 5.034182 4.303502 2.436680 0.000000 20 H 4.246775 4.789593 4.142318 2.527961 0.000000 21 H 4.243111 4.749268 4.099461 2.534379 1.737078 22 H 2.527929 4.142367 4.789694 4.246861 2.313178 23 H 2.534413 4.099406 4.749157 4.243025 2.887705 21 22 23 21 H 0.000000 22 H 2.887620 0.000000 23 H 2.300366 1.737078 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): 1.1395591 0.6937556 0.5654013 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 775.5126145897 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= 9.65D-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= 0.000414 0.000000 0.000081 Rot= 1.000000 0.000000 -0.000015 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) = -612.708018559 A.U. after 10 cycles NFock= 10 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= 2.28D-01 1.25D-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= 1.41D-01 1.34D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.98D-03 8.66D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.18D-05 6.53D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.23D-08 3.40D-05. 49 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.61D-11 8.64D-07. 14 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.94D-14 2.42D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-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 -0.000594181 -0.000010257 -0.000292817 2 6 -0.000594143 0.000010190 -0.000292812 3 6 -0.000277476 0.000007169 -0.000092513 4 8 -0.000146654 0.000000004 0.000004121 5 6 -0.000277522 -0.000007194 -0.000092499 6 8 -0.000205500 -0.000014109 -0.000007166 7 8 -0.000205574 0.000014104 -0.000007111 8 6 0.000249836 0.000005248 0.000021761 9 6 0.000250165 -0.000005247 0.000022003 10 6 0.000389135 0.000000504 0.000151641 11 6 0.000388814 -0.000000485 0.000151409 12 6 0.000449637 0.000000671 0.000196571 13 6 0.000448877 -0.000000604 0.000195881 14 1 -0.000070468 0.000005215 -0.000027322 15 1 -0.000070462 -0.000005222 -0.000027324 16 1 0.000036850 -0.000000556 0.000015542 17 1 0.000015904 -0.000000321 -0.000003839 18 1 0.000015960 0.000000311 -0.000003776 19 1 0.000036905 0.000000568 0.000015584 20 1 0.000042937 0.000000864 0.000017606 21 1 0.000036849 -0.000000389 0.000018575 22 1 0.000043201 -0.000000767 0.000017667 23 1 0.000036910 0.000000302 0.000018820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000594181 RMS 0.000175849 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 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 = 0.007665615 at pt 95 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27511 NET REACTION COORDINATE UP TO THIS POINT = 8.80405 # OF POINTS ALONG THE PATH = 57 # 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 -0.819600 -0.668382 -1.474242 2 6 0 -0.819592 0.668366 -1.474244 3 6 0 -1.606951 1.133453 -0.300245 4 8 0 -2.046419 0.000001 0.383923 5 6 0 -1.606959 -1.133458 -0.300240 6 8 0 -1.882009 2.245952 0.051647 7 8 0 -1.882022 -2.245953 0.051659 8 6 0 1.107391 0.732159 1.465150 9 6 0 1.107428 -0.732156 1.465176 10 6 0 1.814955 -1.429225 0.561719 11 6 0 1.814917 1.429231 0.561695 12 6 0 2.699770 0.780074 -0.476560 13 6 0 2.699693 -0.780062 -0.476630 14 1 0 -0.365156 -1.361309 -2.169699 15 1 0 -0.365141 1.361286 -2.169702 16 1 0 1.788103 2.517247 0.568254 17 1 0 0.499027 1.249773 2.202126 18 1 0 0.499116 -1.249775 2.202190 19 1 0 1.788183 -2.517241 0.568307 20 1 0 2.413178 -1.156288 -1.468753 21 1 0 3.724020 -1.150419 -0.328861 22 1 0 2.413487 1.156414 -1.468705 23 1 0 3.724104 1.150321 -0.328556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336748 0.000000 3 C 2.290153 1.488124 0.000000 4 O 2.324779 2.324779 1.394966 0.000000 5 C 1.488123 2.290153 2.266911 1.394967 0.000000 6 O 3.456934 2.438412 1.198807 2.276342 3.408795 7 O 2.438410 3.456934 3.408795 2.276342 1.198807 8 C 3.783495 3.515305 3.262715 3.413448 3.736954 9 C 3.515350 3.783524 3.736986 3.413490 3.262765 10 C 3.415392 3.935210 4.361163 4.121227 3.541180 11 C 3.935188 3.415348 3.541130 4.121191 4.361140 12 C 3.934382 3.659749 4.324790 4.886231 4.715995 13 C 3.659663 3.934279 4.715913 4.886168 4.324727 14 H 1.081816 2.193114 3.355704 3.346758 2.255851 15 H 2.193114 1.081816 2.255853 3.346759 3.355704 16 H 4.595665 3.793446 3.767701 4.590650 5.060472 17 H 4.351296 3.948732 3.272695 3.368544 4.046827 18 H 3.948821 4.351370 4.046909 3.368648 3.272803 19 H 3.793524 4.595716 5.060523 4.590717 3.767788 20 H 3.269394 3.712169 4.771768 4.965624 4.186580 21 H 4.710493 5.026359 5.799667 5.927014 5.331083 22 H 3.712514 3.269713 4.186854 4.965912 4.772086 23 H 5.026483 4.710633 5.331157 5.927040 5.799714 6 7 8 9 10 6 O 0.000000 7 O 4.491905 0.000000 8 C 3.636766 4.450135 0.000000 9 C 4.450160 3.636815 1.464315 0.000000 10 C 5.237809 3.820321 2.447124 1.342659 0.000000 11 C 3.820267 5.237792 1.342659 2.447123 2.858456 12 C 4.839473 5.516219 2.511614 2.931336 2.596521 13 C 5.516143 4.839426 2.931340 2.511616 1.510742 14 H 4.499727 2.831591 4.445574 3.971983 3.495446 15 H 2.831592 4.499727 3.971940 4.445593 4.472185 16 H 3.716209 6.035293 2.110529 3.438954 3.946568 17 H 3.359504 4.744892 1.086813 2.200293 3.405823 18 H 4.744966 3.359609 2.200293 1.086813 2.110635 19 H 6.035334 3.716306 3.438955 2.110528 1.088366 20 H 5.686430 4.684845 3.725467 3.239261 2.134288 21 H 6.565644 5.724744 3.689081 3.200010 2.124945 22 H 4.685066 5.686739 3.239349 3.725606 3.341615 23 H 5.724812 6.565660 3.199911 3.688928 3.330390 11 12 13 14 15 11 C 0.000000 12 C 1.510742 0.000000 13 C 2.596522 1.560136 0.000000 14 H 4.472174 4.104389 3.549314 0.000000 15 H 3.495397 3.549397 4.104275 2.722594 0.000000 16 H 1.088366 2.222733 3.577014 5.213070 3.670029 17 H 2.110635 3.498462 4.017325 5.165018 4.457814 18 H 3.405823 4.017321 3.498464 4.457894 5.165077 19 H 3.946568 3.577014 2.222732 3.670113 5.213106 20 H 3.341489 2.194557 1.099065 2.872717 3.814259 21 H 3.330519 2.190366 1.099202 4.489378 5.139902 22 H 2.134300 1.099064 2.194554 3.814600 2.873002 23 H 2.124932 1.099204 2.190370 5.140052 4.489572 16 17 18 19 20 16 H 0.000000 17 H 2.436748 0.000000 18 H 4.303683 2.499548 0.000000 19 H 5.034488 4.303683 2.436747 0.000000 20 H 4.246761 4.788367 4.141038 2.528325 0.000000 21 H 4.243154 4.750515 4.100743 2.533886 1.737151 22 H 2.528274 4.141119 4.788531 4.246901 2.312702 23 H 2.533941 4.100654 4.750336 4.243014 2.887736 21 22 23 21 H 0.000000 22 H 2.887597 0.000000 23 H 2.300740 1.737151 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): 1.1387177 0.6880541 0.5618084 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 774.2982849505 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= 0.000450 0.000000 0.000086 Rot= 1.000000 0.000000 -0.000008 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) = -612.708130697 A.U. after 10 cycles NFock= 10 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= 2.28D-01 1.25D-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= 1.41D-01 1.36D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.00D-03 8.65D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.18D-05 6.57D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.25D-08 3.43D-05. 49 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.64D-11 8.64D-07. 14 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.96D-14 2.41D-08. 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 -0.000491674 -0.000008462 -0.000227856 2 6 -0.000491617 0.000008349 -0.000227846 3 6 -0.000239064 0.000006362 -0.000073057 4 8 -0.000140493 0.000000002 0.000001037 5 6 -0.000239137 -0.000006403 -0.000073034 6 8 -0.000189773 -0.000012179 -0.000007596 7 8 -0.000189894 0.000012162 -0.000007513 8 6 0.000206269 0.000005019 0.000001366 9 6 0.000206838 -0.000005011 0.000001789 10 6 0.000327340 0.000002122 0.000116785 11 6 0.000326803 -0.000002083 0.000116363 12 6 0.000400684 0.000001220 0.000171264 13 6 0.000399356 -0.000001079 0.000170082 14 1 -0.000058414 0.000004682 -0.000020497 15 1 -0.000058407 -0.000004693 -0.000020501 16 1 0.000030386 -0.000000530 0.000011640 17 1 0.000012610 -0.000000460 -0.000006027 18 1 0.000012701 0.000000440 -0.000005910 19 1 0.000030480 0.000000551 0.000011714 20 1 0.000040113 0.000000656 0.000015551 21 1 0.000032131 -0.000000190 0.000018065 22 1 0.000040566 -0.000000503 0.000015695 23 1 0.000032197 0.000000027 0.000018485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000491674 RMS 0.000148726 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000059 at pt 87 Maximum DWI gradient std dev = 0.008276951 at pt 95 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27510 NET REACTION COORDINATE UP TO THIS POINT = 9.07915 # OF POINTS ALONG THE PATH = 58 # 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 -0.835162 -0.668355 -1.481650 2 6 0 -0.835150 0.668333 -1.481652 3 6 0 -1.614847 1.133385 -0.302367 4 8 0 -2.050291 0.000001 0.384348 5 6 0 -1.614858 -1.133392 -0.302361 6 8 0 -1.886905 2.245918 0.051607 7 8 0 -1.886922 -2.245920 0.051622 8 6 0 1.113765 0.732265 1.464957 9 6 0 1.113831 -0.732261 1.465004 10 6 0 1.825726 -1.429314 0.565130 11 6 0 1.825660 1.429323 0.565087 12 6 0 2.713172 0.780081 -0.470835 13 6 0 2.713031 -0.780065 -0.470965 14 1 0 -0.384945 -1.361296 -2.179877 15 1 0 -0.384924 1.361266 -2.179881 16 1 0 1.799944 2.517370 0.572337 17 1 0 0.502967 1.249821 2.199979 18 1 0 0.503124 -1.249824 2.200096 19 1 0 1.800082 -2.517363 0.572432 20 1 0 2.428387 -1.156056 -1.463767 21 1 0 3.737004 -1.150618 -0.321238 22 1 0 2.428953 1.156283 -1.463676 23 1 0 3.737161 1.150432 -0.320683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336687 0.000000 3 C 2.290171 1.488259 0.000000 4 O 2.324906 2.324907 1.394900 0.000000 5 C 1.488257 2.290171 2.266776 1.394901 0.000000 6 O 3.456881 2.438411 1.198767 2.276302 3.408670 7 O 2.438409 3.456880 3.408670 2.276303 1.198767 8 C 3.800335 3.533393 3.275615 3.422744 3.748263 9 C 3.533472 3.800391 3.748322 3.422819 3.275703 10 C 3.442193 3.958497 4.376931 4.135109 3.560580 11 C 3.958454 3.442115 3.560497 4.135047 4.376887 12 C 3.963633 3.691183 4.345683 4.902086 4.735146 13 C 3.691021 3.963449 4.735002 4.901969 4.345560 14 H 1.081843 2.193079 3.355762 3.346903 2.256035 15 H 2.193080 1.081843 2.256037 3.346903 3.355762 16 H 4.616436 3.818577 3.786993 4.603997 5.074843 17 H 4.361694 3.960188 3.280309 3.373083 4.052973 18 H 3.960350 4.361831 4.053123 3.373267 3.280502 19 H 3.818716 4.616532 5.074936 4.604114 3.787143 20 H 3.299837 3.738902 4.789377 4.981019 4.206805 21 H 4.741712 5.055664 5.818878 5.942606 5.351924 22 H 3.739527 3.300422 4.207313 4.981546 4.789955 23 H 5.055884 4.741972 5.352067 5.942656 5.818960 6 7 8 9 10 6 O 0.000000 7 O 4.491837 0.000000 8 C 3.645919 4.457716 0.000000 9 C 4.457764 3.646002 1.464527 0.000000 10 C 5.249254 3.835921 2.447244 1.342553 0.000000 11 C 3.835834 5.249221 1.342553 2.447243 2.858637 12 C 4.856164 5.530869 2.511510 2.931305 2.596577 13 C 5.530738 4.856068 2.931312 2.511514 1.510738 14 H 4.499711 2.831623 4.462505 3.990886 3.525161 15 H 2.831624 4.499711 3.990809 4.462545 4.495486 16 H 3.733323 6.045912 2.110500 3.439144 3.946775 17 H 3.364402 4.748390 1.086828 2.200453 3.405904 18 H 4.748521 3.364590 2.200452 1.086828 2.110594 19 H 6.045988 3.733487 3.439144 2.110500 1.088375 20 H 5.700134 4.701713 3.724435 3.238110 2.134079 21 H 6.580564 5.741713 3.690139 3.201050 2.125160 22 H 4.702129 5.700692 3.238272 3.724689 3.341444 23 H 5.741847 6.580588 3.200872 3.689861 3.330667 11 12 13 14 15 11 C 0.000000 12 C 1.510738 0.000000 13 C 2.596579 1.560146 0.000000 14 H 4.495459 4.135777 3.585480 0.000000 15 H 3.525076 3.585640 4.135579 2.722562 0.000000 16 H 1.088375 2.222694 3.577049 5.233782 3.699314 17 H 2.110594 3.498416 4.017307 5.175853 4.470341 18 H 3.405904 4.017300 3.498418 4.470487 5.175965 19 H 3.946775 3.577049 2.222692 3.699465 5.233855 20 H 3.341214 2.194458 1.099112 2.910288 3.842453 21 H 3.330902 2.190482 1.099204 4.526521 5.172466 22 H 2.134103 1.099109 2.194452 3.843067 2.910819 23 H 2.125137 1.099208 2.190490 5.172730 4.526881 16 17 18 19 20 16 H 0.000000 17 H 2.436812 0.000000 18 H 4.303846 2.499645 0.000000 19 H 5.034733 4.303845 2.436810 0.000000 20 H 4.246730 4.787329 4.139966 2.528642 0.000000 21 H 4.243208 4.751593 4.101823 2.533438 1.737205 22 H 2.528549 4.140114 4.787629 4.246986 2.312339 23 H 2.533538 4.101661 4.751268 4.242953 2.887805 21 22 23 21 H 0.000000 22 H 2.887552 0.000000 23 H 2.301050 1.737204 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): 1.1381480 0.6823773 0.5581524 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 773.1030803843 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= 9.72D-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= 0.000486 0.000000 0.000089 Rot= 1.000000 0.000000 0.000007 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) = -612.708225503 A.U. after 10 cycles NFock= 10 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= 2.28D-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= 1.42D-01 1.37D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.01D-03 8.62D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.19D-05 6.62D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.27D-08 3.45D-05. 49 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.66D-11 8.64D-07. 14 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.98D-14 2.40D-08. 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 -0.000405207 -0.000006532 -0.000176100 2 6 -0.000405097 0.000006322 -0.000176080 3 6 -0.000205048 0.000005639 -0.000056944 4 8 -0.000132450 -0.000000003 -0.000000755 5 6 -0.000205176 -0.000005720 -0.000056898 6 8 -0.000172122 -0.000010526 -0.000006369 7 8 -0.000172336 0.000010484 -0.000006221 8 6 0.000165560 0.000005306 -0.000017640 9 6 0.000166644 -0.000005287 -0.000016827 10 6 0.000274349 0.000003333 0.000089113 11 6 0.000273362 -0.000003245 0.000088265 12 6 0.000358970 0.000002139 0.000152004 13 6 0.000356431 -0.000001790 0.000149788 14 1 -0.000048269 0.000004201 -0.000015118 15 1 -0.000048261 -0.000004225 -0.000015125 16 1 0.000024921 -0.000000472 0.000008495 17 1 0.000009642 -0.000000712 -0.000008441 18 1 0.000009800 0.000000663 -0.000008202 19 1 0.000025098 0.000000511 0.000008640 20 1 0.000036573 0.000000636 0.000014039 21 1 0.000027597 0.000000005 0.000017590 22 1 0.000037404 -0.000000381 0.000014410 23 1 0.000027615 -0.000000345 0.000018375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000405207 RMS 0.000125887 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 95 Maximum DWI gradient std dev = 0.008914237 at pt 143 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27508 NET REACTION COORDINATE UP TO THIS POINT = 9.35423 # OF POINTS ALONG THE PATH = 59 # 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 -0.850286 -0.668334 -1.488440 2 6 0 -0.850267 0.668299 -1.488441 3 6 0 -1.622828 1.133321 -0.304307 4 8 0 -2.054526 0.000002 0.384758 5 6 0 -1.622846 -1.133333 -0.304299 6 8 0 -1.892090 2.245882 0.051590 7 8 0 -1.892118 -2.245887 0.051613 8 6 0 1.119653 0.732362 1.464032 9 6 0 1.119785 -0.732356 1.464127 10 6 0 1.836418 -1.429383 0.568139 11 6 0 1.836287 1.429397 0.568051 12 6 0 2.727324 0.780092 -0.464794 13 6 0 2.727033 -0.780064 -0.465060 14 1 0 -0.404047 -1.361293 -2.189234 15 1 0 -0.404012 1.361245 -2.189239 16 1 0 1.811476 2.517471 0.575844 17 1 0 0.505936 1.249868 2.196675 18 1 0 0.506253 -1.249875 2.196915 19 1 0 1.811750 -2.517460 0.576039 20 1 0 2.444987 -1.155799 -1.458747 21 1 0 3.750522 -1.150858 -0.312622 22 1 0 2.446144 1.156258 -1.458558 23 1 0 3.750843 1.150469 -0.311485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336633 0.000000 3 C 2.290186 1.488379 0.000000 4 O 2.325023 2.325024 1.394843 0.000000 5 C 1.488375 2.290185 2.266653 1.394845 0.000000 6 O 3.456835 2.438414 1.198732 2.276262 3.408555 7 O 2.438411 3.456834 3.408554 2.276264 1.198732 8 C 3.815717 3.549899 3.287703 3.431705 3.758871 9 C 3.550061 3.815835 3.758994 3.431857 3.287877 10 C 3.468010 3.980963 4.392607 4.149243 3.579846 11 C 3.980867 3.467852 3.579685 4.149120 4.392514 12 C 3.993130 3.722836 4.367419 4.918981 4.755096 13 C 3.722500 3.992761 4.754806 4.918740 4.367161 14 H 1.081866 2.193050 3.355812 3.347034 2.256195 15 H 2.193051 1.081866 2.256199 3.347035 3.355812 16 H 4.636334 3.842601 3.805914 4.617373 5.088967 17 H 4.370230 3.969583 3.286355 3.376563 4.057860 18 H 3.969916 4.370514 4.058168 3.376937 3.286749 19 H 3.842886 4.636536 5.089158 4.617606 3.806212 20 H 3.331266 3.766552 4.808318 4.998000 4.228536 21 H 4.773134 5.085188 5.838701 5.958976 5.373403 22 H 3.767822 3.332465 4.229581 4.999077 4.809493 23 H 5.085633 4.773670 5.373703 5.959081 5.838865 6 7 8 9 10 6 O 0.000000 7 O 4.491769 0.000000 8 C 3.654631 4.464936 0.000000 9 C 4.465037 3.654795 1.464718 0.000000 10 C 5.260815 3.851682 2.447349 1.342462 0.000000 11 C 3.851515 5.260743 1.342462 2.447347 2.858781 12 C 4.873826 5.546392 2.511424 2.931283 2.596622 13 C 5.546132 4.873617 2.931296 2.511431 1.510732 14 H 4.499698 2.831653 4.477880 4.008076 3.553509 15 H 2.831656 4.499697 4.007922 4.477970 4.517773 16 H 3.750333 6.056484 2.110476 3.439311 3.946941 17 H 3.368080 4.751027 1.086843 2.200602 3.405979 18 H 4.751294 3.368463 2.200601 1.086842 2.110562 19 H 6.056641 3.750654 3.439312 2.110476 1.088384 20 H 5.715137 4.720165 3.723479 3.237075 2.133886 21 H 6.596178 5.759438 3.691136 3.201992 2.125349 22 H 4.721028 5.716268 3.237406 3.724000 3.341378 23 H 5.759727 6.596217 3.201630 3.690569 3.330826 11 12 13 14 15 11 C 0.000000 12 C 1.510733 0.000000 13 C 2.596626 1.560156 0.000000 14 H 4.517706 4.167099 3.621363 0.000000 15 H 3.553341 3.621701 4.166707 2.722538 0.000000 16 H 1.088384 2.222654 3.577075 5.253476 3.727054 17 H 2.110564 3.498381 4.017304 5.184827 4.480698 18 H 3.405979 4.017290 3.498385 4.481001 5.185064 19 H 3.946941 3.577074 2.222650 3.727360 5.253638 20 H 3.340908 2.194387 1.099154 2.948361 3.871166 21 H 3.331306 2.190584 1.099206 4.563595 5.205046 22 H 2.133934 1.099150 2.194375 3.872408 2.949459 23 H 2.125303 1.099215 2.190600 5.205574 4.564342 16 17 18 19 20 16 H 0.000000 17 H 2.436872 0.000000 18 H 4.303996 2.499743 0.000000 19 H 5.034931 4.303994 2.436869 0.000000 20 H 4.246623 4.786362 4.139010 2.528925 0.000000 21 H 4.243337 4.752619 4.102787 2.533013 1.737253 22 H 2.528734 4.139311 4.786976 4.247145 2.312058 23 H 2.533218 4.102459 4.751957 4.242816 2.887965 21 22 23 21 H 0.000000 22 H 2.887448 0.000000 23 H 2.301328 1.737253 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): 1.1378666 0.6767633 0.5544568 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 771.9355004571 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= 9.75D-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= 0.000517 0.000000 0.000088 Rot= 1.000000 -0.000001 0.000031 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) = -612.708305805 A.U. after 10 cycles NFock= 10 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= 2.28D-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= 1.42D-01 1.38D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.03D-03 8.58D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.20D-05 6.68D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.30D-08 3.47D-05. 49 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.69D-11 8.65D-07. 14 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.01D-14 2.40D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-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 -0.000333644 -0.000004927 -0.000136070 2 6 -0.000333397 0.000004490 -0.000136025 3 6 -0.000175069 0.000004968 -0.000044119 4 8 -0.000121939 -0.000000018 -0.000001436 5 6 -0.000175321 -0.000005149 -0.000044015 6 8 -0.000153317 -0.000009168 -0.000004603 7 8 -0.000153740 0.000009063 -0.000004296 8 6 0.000129323 0.000006176 -0.000034025 9 6 0.000131587 -0.000006147 -0.000032328 10 6 0.000229693 0.000004606 0.000068706 11 6 0.000227704 -0.000004389 0.000066831 12 6 0.000322471 0.000003496 0.000137495 13 6 0.000317224 -0.000002549 0.000132992 14 1 -0.000039776 0.000003809 -0.000010944 15 1 -0.000039761 -0.000003867 -0.000010956 16 1 0.000020394 -0.000000407 0.000006088 17 1 0.000007309 -0.000001122 -0.000010946 18 1 0.000007593 0.000000984 -0.000010398 19 1 0.000020763 0.000000486 0.000006397 20 1 0.000032138 0.000000786 0.000012843 21 1 0.000023113 0.000000118 0.000016691 22 1 0.000033789 -0.000000347 0.000013848 23 1 0.000022866 -0.000000893 0.000018271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000333644 RMS 0.000106822 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000045 at pt 125 Maximum DWI gradient std dev = 0.010051027 at pt 191 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27507 NET REACTION COORDINATE UP TO THIS POINT = 9.62930 # OF POINTS ALONG THE PATH = 60 # 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 -0.864956 -0.668327 -1.494660 2 6 0 -0.864915 0.668257 -1.494662 3 6 0 -1.630832 1.133258 -0.306077 4 8 0 -2.059053 0.000002 0.385156 5 6 0 -1.630868 -1.133283 -0.306063 6 8 0 -1.897479 2.245845 0.051606 7 8 0 -1.897532 -2.245855 0.051648 8 6 0 1.124903 0.732451 1.462308 9 6 0 1.125206 -0.732442 1.462529 10 6 0 1.847037 -1.429435 0.570817 11 6 0 1.846736 1.429463 0.570613 12 6 0 2.742231 0.780116 -0.458336 13 6 0 2.741570 -0.780054 -0.458945 14 1 0 -0.422448 -1.361306 -2.197827 15 1 0 -0.422379 1.361211 -2.197835 16 1 0 1.822647 2.517559 0.578810 17 1 0 0.507713 1.249910 2.192084 18 1 0 0.508439 -1.249932 2.192639 19 1 0 1.823277 -2.517536 0.579262 20 1 0 2.462541 -1.155386 -1.453683 21 1 0 3.764433 -1.151248 -0.303331 22 1 0 2.465169 1.156428 -1.453243 23 1 0 3.765158 1.150361 -0.300740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336584 0.000000 3 C 2.290198 1.488485 0.000000 4 O 2.325132 2.325133 1.394792 0.000000 5 C 1.488478 2.290195 2.266541 1.394798 0.000000 6 O 3.456796 2.438424 1.198702 2.276219 3.408447 7 O 2.438417 3.456793 3.408446 2.276223 1.198701 8 C 3.829540 3.564712 3.298774 3.440104 3.768604 9 C 3.565084 3.829820 3.768893 3.440453 3.299172 10 C 3.492906 4.002650 4.408165 4.163569 3.598951 11 C 4.002418 3.492542 3.598584 4.163285 4.407943 12 C 4.022903 3.754729 4.389940 4.936839 4.775801 13 C 3.753960 4.022071 4.775148 4.936292 4.389346 14 H 1.081886 2.193022 3.355855 3.347153 2.256334 15 H 2.193024 1.081886 2.256341 3.347153 3.355853 16 H 4.655358 3.865513 3.824373 4.630679 5.102785 17 H 4.376749 3.976747 3.290560 3.378690 4.061265 18 H 3.977519 4.377413 4.061977 3.379549 3.291467 19 H 3.866176 4.655837 5.103234 4.631216 3.825058 20 H 3.363204 3.794644 4.828105 5.016080 4.251296 21 H 4.804552 5.114757 5.858998 5.975983 5.395331 22 H 3.797523 3.365930 4.253675 5.018527 4.830767 23 H 5.115762 4.805773 5.396019 5.976220 5.859364 6 7 8 9 10 6 O 0.000000 7 O 4.491700 0.000000 8 C 3.662682 4.471620 0.000000 9 C 4.471859 3.663052 1.464893 0.000000 10 C 5.272444 3.867542 2.447444 1.342382 0.000000 11 C 3.867169 5.272271 1.342382 2.447438 2.858898 12 C 4.892372 5.562732 2.511353 2.931267 2.596660 13 C 5.562149 4.891886 2.931296 2.511367 1.510727 14 H 4.499688 2.831684 4.491626 4.023544 3.580586 15 H 2.831692 4.499687 4.023192 4.491845 4.539096 16 H 3.767109 6.066939 2.110456 3.439461 3.947077 17 H 3.370234 4.752583 1.086858 2.200742 3.406051 18 H 4.753201 3.371114 2.200739 1.086857 2.110539 19 H 6.067309 3.767838 3.439464 2.110456 1.088393 20 H 5.730972 4.739766 3.722393 3.235991 2.133670 21 H 6.612372 5.777718 3.692278 3.202995 2.125542 22 H 4.741739 5.733532 3.236743 3.723581 3.341496 23 H 5.778380 6.612451 3.202176 3.690990 3.330787 11 12 13 14 15 11 C 0.000000 12 C 1.510728 0.000000 13 C 2.596668 1.560170 0.000000 14 H 4.538926 4.198417 3.656853 0.000000 15 H 3.580203 3.657634 4.197539 2.722517 0.000000 16 H 1.088393 2.222614 3.577094 5.272168 3.753271 17 H 2.110543 3.498357 4.017315 5.191817 4.488747 18 H 3.406048 4.017286 3.498365 4.489449 5.192375 19 H 3.947079 3.577093 2.222607 3.753980 5.272563 20 H 3.340425 2.194336 1.099198 2.986522 3.899973 21 H 3.331877 2.190683 1.099204 4.600349 5.237461 22 H 2.133776 1.099188 2.194308 3.902783 2.989027 23 H 2.125440 1.099225 2.190721 5.238649 4.602053 16 17 18 19 20 16 H 0.000000 17 H 2.436932 0.000000 18 H 4.304134 2.499842 0.000000 19 H 5.035095 4.304132 2.436925 0.000000 20 H 4.246295 4.785229 4.138009 2.529225 0.000000 21 H 4.243683 4.753827 4.103791 2.532548 1.737311 22 H 2.528784 4.138692 4.786629 4.247483 2.311816 23 H 2.533019 4.103051 4.752321 4.242496 2.888348 21 22 23 21 H 0.000000 22 H 2.887171 0.000000 23 H 2.301610 1.737317 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): 1.1378662 0.6712455 0.5507483 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 770.8018893048 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= 0.000542 0.000000 0.000086 Rot= 1.000000 -0.000002 0.000060 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) = -612.708373889 A.U. after 10 cycles NFock= 10 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= 2.28D-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= 1.42D-01 1.38D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.05D-03 8.53D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.21D-05 6.73D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.32D-08 3.49D-05. 49 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.72D-11 8.65D-07. 14 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.04D-14 2.39D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-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 -0.000274604 -0.000003890 -0.000105220 2 6 -0.000273990 0.000002880 -0.000105107 3 6 -0.000148324 0.000004269 -0.000034248 4 8 -0.000109448 -0.000000060 -0.000001609 5 6 -0.000148881 -0.000004716 -0.000033993 6 8 -0.000133994 -0.000008097 -0.000003197 7 8 -0.000134946 0.000007822 -0.000002483 8 6 0.000098477 0.000007535 -0.000046714 9 6 0.000103667 -0.000007532 -0.000042861 10 6 0.000192198 0.000006279 0.000055130 11 6 0.000187786 -0.000005704 0.000050588 12 6 0.000288868 0.000005417 0.000126250 13 6 0.000277217 -0.000002707 0.000116330 14 1 -0.000032424 0.000003423 -0.000007680 15 1 -0.000032362 -0.000003569 -0.000007690 16 1 0.000016548 -0.000000334 0.000004233 17 1 0.000005819 -0.000001740 -0.000013421 18 1 0.000006341 0.000001319 -0.000012038 19 1 0.000017391 0.000000518 0.000004961 20 1 0.000027283 0.000001055 0.000011525 21 1 0.000018845 -0.000000088 0.000014722 22 1 0.000030954 -0.000000267 0.000014376 23 1 0.000017578 -0.000001813 0.000018145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000288868 RMS 0.000090587 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 152 Maximum DWI gradient std dev = 0.012328877 at pt 288 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27508 NET REACTION COORDINATE UP TO THIS POINT = 9.90438 # OF POINTS ALONG THE PATH = 61 # 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 -0.879180 -0.668354 -1.500370 2 6 0 -0.879077 0.668183 -1.500372 3 6 0 -1.638805 1.133189 -0.307701 4 8 0 -2.063808 0.000004 0.385539 5 6 0 -1.638894 -1.133250 -0.307672 6 8 0 -1.902987 2.245802 0.051638 7 8 0 -1.903119 -2.245829 0.051736 8 6 0 1.129393 0.732531 1.459750 9 6 0 1.130186 -0.732522 1.460328 10 6 0 1.857682 -1.429465 0.573298 11 6 0 1.856883 1.429534 0.572762 12 6 0 2.757981 0.780179 -0.451273 13 6 0 2.756308 -0.780009 -0.452836 14 1 0 -0.440153 -1.361361 -2.205712 15 1 0 -0.439981 1.361132 -2.205729 16 1 0 1.833255 2.517646 0.581171 17 1 0 0.508068 1.249931 2.186074 18 1 0 0.509959 -1.250007 2.187526 19 1 0 1.834921 -2.517591 0.582357 20 1 0 2.479945 -1.154461 -1.448705 21 1 0 3.778401 -1.152073 -0.294365 22 1 0 2.486626 1.157127 -1.447553 23 1 0 3.780211 1.149834 -0.287735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336537 0.000000 3 C 2.290207 1.488583 0.000000 4 O 2.325231 2.325233 1.394746 0.000000 5 C 1.488565 2.290200 2.266439 1.394761 0.000000 6 O 3.456763 2.438443 1.198676 2.276172 3.408348 7 O 2.438424 3.456756 3.408345 2.276183 1.198674 8 C 3.841765 3.577767 3.308675 3.447762 3.777344 9 C 3.578743 3.842506 3.778110 3.448676 3.309714 10 C 3.517073 4.023690 4.423661 4.178124 3.617996 11 C 4.023065 3.516108 3.617025 4.177371 4.423062 12 C 4.053121 3.786996 4.413270 4.955661 4.797326 13 C 3.785045 4.051002 4.795666 4.954272 4.411763 14 H 1.081902 2.192991 3.355890 3.347260 2.256451 15 H 2.192997 1.081902 2.256468 3.347260 3.355884 16 H 4.673405 3.887168 3.842136 4.643694 5.116141 17 H 4.381112 3.981518 3.292659 3.379170 4.062975 18 H 3.983542 4.382860 4.064845 3.381415 3.295028 19 H 3.888930 4.674687 5.117340 4.645117 3.843948 20 H 3.394508 3.822006 4.847611 5.034176 4.274019 21 H 4.835442 5.143918 5.879517 5.993410 5.417344 22 H 3.829336 3.401442 4.280072 5.040397 4.854386 23 H 5.146476 4.838537 5.419078 5.993994 5.880439 6 7 8 9 10 6 O 0.000000 7 O 4.491630 0.000000 8 C 3.669891 4.477640 0.000000 9 C 4.478276 3.670854 1.465053 0.000000 10 C 5.284160 3.883569 2.447535 1.342313 0.000000 11 C 3.882588 5.283690 1.342312 2.447519 2.858999 12 C 4.911781 5.579927 2.511289 2.931245 2.596691 13 C 5.578446 4.910548 2.931316 2.511320 1.510719 14 H 4.499682 2.831717 4.503718 4.037482 3.606603 15 H 2.831737 4.499676 4.036559 4.504307 4.559569 16 H 3.783359 6.077128 2.110441 3.439596 3.947194 17 H 3.370573 4.752847 1.086874 2.200876 3.406122 18 H 4.754472 3.372864 2.200867 1.086871 2.110520 19 H 6.078119 3.785282 3.439605 2.110440 1.088402 20 H 5.746556 4.759586 3.720731 3.234557 2.133386 21 H 6.628985 5.796185 3.694035 3.204375 2.125781 22 H 4.764608 5.753072 3.236475 3.723772 3.342134 23 H 5.797850 6.629178 3.202293 3.690748 3.330206 11 12 13 14 15 11 C 0.000000 12 C 1.510723 0.000000 13 C 2.596709 1.560189 0.000000 14 H 4.559100 4.229930 3.691600 0.000000 15 H 3.605589 3.693586 4.227692 2.722493 0.000000 16 H 1.088402 2.222578 3.577112 5.289783 3.777821 17 H 2.110530 3.498339 4.017348 5.196707 4.494341 18 H 3.406113 4.017277 3.498356 4.496182 5.198184 19 H 3.947198 3.577110 2.222559 3.779704 5.290850 20 H 3.339395 2.194312 1.099248 3.023713 3.927754 21 H 3.332992 2.190770 1.099190 4.636082 5.269180 22 H 2.133648 1.099225 2.194239 3.934924 3.030095 23 H 2.125529 1.099247 2.190874 5.272211 4.640406 16 17 18 19 20 16 H 0.000000 17 H 2.436994 0.000000 18 H 4.304265 2.499939 0.000000 19 H 5.035238 4.304262 2.436978 0.000000 20 H 4.245347 4.783411 4.136684 2.529702 0.000000 21 H 4.244643 4.755763 4.105129 2.531876 1.737382 22 H 2.528562 4.138423 4.786993 4.248388 2.311597 23 H 2.533090 4.103251 4.751915 4.241606 2.889346 21 22 23 21 H 0.000000 22 H 2.886335 0.000000 23 H 2.301917 1.737410 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): 1.1381214 0.6658454 0.5470498 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 769.7051047623 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= 9.81D-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= 0.000561 0.000001 0.000083 Rot= 1.000000 -0.000005 0.000089 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) = -612.708431434 A.U. after 10 cycles NFock= 10 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= 2.28D-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= 1.43D-01 1.39D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.06D-03 8.47D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.21D-05 6.77D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.34D-08 3.50D-05. 49 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.75D-11 8.65D-07. 14 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.07D-14 2.38D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-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 -0.000225369 -0.000003814 -0.000081030 2 6 -0.000223717 0.000001229 -0.000080722 3 6 -0.000123956 0.000003357 -0.000026805 4 8 -0.000096098 -0.000000187 -0.000001833 5 6 -0.000125383 -0.000004587 -0.000026137 6 8 -0.000114463 -0.000007347 -0.000002763 7 8 -0.000116932 0.000006583 -0.000000916 8 6 0.000071622 0.000008984 -0.000056244 9 6 0.000084921 -0.000009184 -0.000046502 10 6 0.000161620 0.000008548 0.000048377 11 6 0.000150681 -0.000006892 0.000036086 12 6 0.000260008 0.000009155 0.000119148 13 6 0.000231397 -0.000000866 0.000094854 14 1 -0.000026075 0.000002927 -0.000005138 15 1 -0.000025831 -0.000003317 -0.000005121 16 1 0.000012880 -0.000000206 0.000002487 17 1 0.000005123 -0.000002767 -0.000016198 18 1 0.000006094 0.000001386 -0.000012308 19 1 0.000015031 0.000000695 0.000004408 20 1 0.000021601 0.000001776 0.000009113 21 1 0.000015376 -0.000001128 0.000010592 22 1 0.000031154 -0.000000311 0.000017860 23 1 0.000010318 -0.000004032 0.000018793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260008 RMS 0.000076368 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 177 Maximum DWI gradient std dev = 0.017618982 at pt 70 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27505 NET REACTION COORDINATE UP TO THIS POINT = 10.17942 # OF POINTS ALONG THE PATH = 62 # 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 -0.892916 -0.668497 -1.505588 2 6 0 -0.892598 0.667994 -1.505582 3 6 0 -1.646613 1.133082 -0.309202 4 8 0 -2.068715 0.000011 0.385894 5 6 0 -1.646887 -1.133263 -0.309123 6 8 0 -1.908458 2.245741 0.051632 7 8 0 -1.908861 -2.245821 0.051912 8 6 0 1.132752 0.732593 1.456172 9 6 0 1.135154 -0.732606 1.457929 10 6 0 1.868685 -1.429443 0.575889 11 6 0 1.866213 1.429643 0.574246 12 6 0 2.775092 0.780371 -0.442945 13 6 0 2.770222 -0.779829 -0.447572 14 1 0 -0.457122 -1.361572 -2.212885 15 1 0 -0.456586 1.360891 -2.212918 16 1 0 1.842350 2.517761 0.582358 17 1 0 0.506199 1.249868 2.178111 18 1 0 0.511896 -1.250158 2.182498 19 1 0 1.847481 -2.517601 0.585980 20 1 0 2.493678 -1.151744 -1.444425 21 1 0 3.791377 -1.154340 -0.289129 22 1 0 2.513296 1.159618 -1.440952 23 1 0 3.796561 1.147845 -0.269535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336491 0.000000 3 C 2.290215 1.488680 0.000000 4 O 2.325320 2.325324 1.394697 0.000000 5 C 1.488626 2.290195 2.266345 1.394740 0.000000 6 O 3.456739 2.438477 1.198655 2.276119 3.408259 7 O 2.438422 3.456717 3.408249 2.276150 1.198650 8 C 3.852065 3.588621 3.316897 3.454209 3.784716 9 C 3.591602 3.854329 3.787053 3.456988 3.320053 10 C 3.540907 4.044310 4.439284 4.193156 3.637336 11 C 4.042362 3.537914 3.634333 4.190821 4.437420 12 C 4.084447 3.820180 4.437766 4.975782 4.820145 13 C 3.814495 4.078214 4.815269 4.971734 4.433389 14 H 1.081914 2.192955 3.355919 3.347356 2.256541 15 H 2.192970 1.081914 2.256589 3.347354 3.355899 16 H 4.689716 3.906543 3.858119 4.655545 5.128303 17 H 4.382612 3.983065 3.291651 3.377035 4.062195 18 H 3.989210 4.387920 4.067869 3.383823 3.298815 19 H 3.911984 4.693685 5.132011 4.659936 3.863704 20 H 3.421445 3.844744 4.863247 5.048964 4.293429 21 H 4.863992 5.171101 5.899529 6.010729 5.438342 22 H 3.866324 3.441800 4.311195 5.067236 4.883182 23 H 5.178621 4.873015 5.443338 6.012368 5.902215 6 7 8 9 10 6 O 0.000000 7 O 4.491562 0.000000 8 C 3.675773 4.482667 0.000000 9 C 4.484618 3.678687 1.465202 0.000000 10 C 5.296096 3.900113 2.447630 1.342252 0.000000 11 C 3.897086 5.294625 1.342251 2.447583 2.859088 12 C 4.932297 5.598405 2.511217 2.931180 2.596705 13 C 5.594044 4.928736 2.931378 2.511297 1.510709 14 H 4.499680 2.831739 4.513890 4.050409 3.631976 15 H 2.831798 4.499659 4.047589 4.515693 4.579333 16 H 3.797924 6.086434 2.110428 3.439714 3.947297 17 H 3.368122 4.751114 1.086894 2.201011 3.406199 18 H 4.756050 3.375027 2.200979 1.086882 2.110500 19 H 6.089502 3.803841 3.439743 2.110429 1.088411 20 H 5.758463 4.776859 3.717030 3.231860 2.132933 21 H 6.645660 5.813808 3.697956 3.207115 2.126190 22 H 4.791595 5.777641 3.237527 3.726029 3.344609 23 H 5.818571 6.646212 3.200997 3.688267 3.327741 11 12 13 14 15 11 C 0.000000 12 C 1.510726 0.000000 13 C 2.596751 1.560215 0.000000 14 H 4.577867 4.262372 3.724313 0.000000 15 H 3.628830 3.730087 4.255752 2.722463 0.000000 16 H 1.088410 2.222561 3.577122 5.305674 3.799608 17 H 2.110530 3.498319 4.017423 5.198890 4.496712 18 H 3.406168 4.017220 3.498359 4.502311 5.203385 19 H 3.947306 3.577117 2.222506 3.805423 5.308979 20 H 3.336511 2.194362 1.099323 3.056433 3.950693 21 H 3.335962 2.190800 1.099145 4.668355 5.298353 22 H 2.133695 1.099265 2.194144 3.971859 3.075165 23 H 2.125470 1.099321 2.191118 5.307316 4.680959 16 17 18 19 20 16 H 0.000000 17 H 2.437064 0.000000 18 H 4.304389 2.500036 0.000000 19 H 5.035366 4.304386 2.437021 0.000000 20 H 4.242327 4.779182 4.134213 2.530945 0.000000 21 H 4.247649 4.760240 4.107690 2.530420 1.737452 22 H 2.527549 4.139348 4.789782 4.251317 2.311448 23 H 2.534034 4.102178 4.748885 4.238669 2.892400 21 22 23 21 H 0.000000 22 H 2.883503 0.000000 23 H 2.302274 1.737562 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): 1.1385965 0.6606118 0.5434055 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 768.6529985462 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= 9.84D-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= 0.000571 0.000002 0.000080 Rot= 1.000000 -0.000015 0.000114 -0.000003 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) = -612.708480056 A.U. after 10 cycles NFock= 10 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= 2.29D-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= 1.43D-01 1.40D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.08D-03 8.41D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.22D-05 6.58D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.37D-08 3.52D-05. 49 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.78D-11 8.64D-07. 15 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.10D-14 2.38D-08. InvSVY: IOpt=1 It= 1 EMax= 7.77D-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 -0.000185117 -0.000005784 -0.000062209 2 6 -0.000180334 -0.000001627 -0.000061338 3 6 -0.000101193 0.000001567 -0.000021526 4 8 -0.000082963 -0.000000612 -0.000002032 5 6 -0.000105479 -0.000005353 -0.000019581 6 8 -0.000094153 -0.000007209 -0.000004024 7 8 -0.000101622 0.000004847 0.000001385 8 6 0.000041186 0.000008954 -0.000067394 9 6 0.000080715 -0.000010096 -0.000038698 10 6 0.000143594 0.000011670 0.000052008 11 6 0.000112344 -0.000006350 0.000013380 12 6 0.000253035 0.000021271 0.000123593 13 6 0.000170971 0.000006912 0.000054359 14 1 -0.000020949 0.000002108 -0.000003361 15 1 -0.000020040 -0.000003249 -0.000003211 16 1 0.000008238 -0.000000069 -0.000000334 17 1 0.000005059 -0.000005364 -0.000021636 18 1 0.000006878 0.000000406 -0.000009067 19 1 0.000014567 0.000001570 0.000005575 20 1 0.000011183 0.000005656 0.000005351 21 1 0.000011415 -0.000003273 0.000000042 22 1 0.000041450 -0.000002983 0.000035911 23 1 -0.000008785 -0.000012991 0.000022810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253035 RMS 0.000065003 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 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 6 Maximum DWI gradient std dev = 0.049006128 at pt 117 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27445 NET REACTION COORDINATE UP TO THIS POINT = 10.45387 # OF POINTS ALONG THE PATH = 63 # 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 -0.905102 -0.669013 -1.509939 2 6 0 -0.904063 0.667437 -1.509889 3 6 0 -1.653314 1.132848 -0.310508 4 8 0 -2.073220 0.000031 0.386188 5 6 0 -1.654206 -1.133419 -0.310279 6 8 0 -1.913063 2.245625 0.051436 7 8 0 -1.914360 -2.245879 0.052289 8 6 0 1.133431 0.732595 1.451063 9 6 0 1.141162 -0.732711 1.456767 10 6 0 1.880441 -1.429265 0.579387 11 6 0 1.872362 1.429887 0.573983 12 6 0 2.794339 0.780953 -0.431634 13 6 0 2.779108 -0.779174 -0.446303 14 1 0 -0.472162 -1.362280 -2.218811 15 1 0 -0.470387 1.360146 -2.218854 16 1 0 1.846062 2.517971 0.580157 17 1 0 0.499346 1.249517 2.166700 18 1 0 0.517577 -1.250541 2.180865 19 1 0 1.862763 -2.517472 0.591993 20 1 0 2.491241 -1.143040 -1.443180 21 1 0 3.799113 -1.161230 -0.299292 22 1 0 2.553132 1.167907 -1.431985 23 1 0 3.815050 1.140911 -0.237226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336450 0.000000 3 C 2.290232 1.488792 0.000000 4 O 2.325385 2.325396 1.394625 0.000000 5 C 1.488628 2.290166 2.266268 1.394758 0.000000 6 O 3.456731 2.438544 1.198643 2.276049 3.408194 7 O 2.438373 3.456662 3.408162 2.276146 1.198625 8 C 3.858453 3.594839 3.321037 3.457343 3.788833 9 C 3.604524 3.865800 3.796402 3.466309 3.331230 10 C 3.564059 4.063828 4.454634 4.208520 3.656878 11 C 4.057390 3.554207 3.647047 4.200877 4.448498 12 C 4.117160 3.854049 4.463196 4.997179 4.844491 13 C 3.836256 4.097517 4.829145 4.984505 4.449524 14 H 1.081922 2.192911 3.355951 3.347431 2.256568 15 H 2.192948 1.081920 2.256716 3.347421 3.355883 16 H 4.700455 3.918668 3.867491 4.662447 5.135894 17 H 4.378460 3.978151 3.283918 3.368907 4.056057 18 H 3.998028 4.395608 4.074341 3.390727 3.306986 19 H 3.936496 4.713479 5.148024 4.676766 3.885713 20 H 3.429913 3.848424 4.862094 5.048514 4.297474 21 H 4.882374 5.189357 5.915394 6.025172 5.453400 22 H 3.916598 3.494101 4.353520 5.106155 4.925040 23 H 5.213008 4.910588 5.468861 6.030089 5.923738 6 7 8 9 10 6 O 0.000000 7 O 4.491505 0.000000 8 C 3.678225 4.485188 0.000000 9 C 4.491517 3.687608 1.465338 0.000000 10 C 5.307939 3.917295 2.447751 1.342206 0.000000 11 C 3.907419 5.303083 1.342201 2.447609 2.859168 12 C 4.953610 5.618518 2.511076 2.930910 2.596621 13 C 5.604786 4.942516 2.931501 2.511315 1.510716 14 H 4.499688 2.831709 4.520443 4.063132 3.656383 15 H 2.831890 4.499618 4.053929 4.526292 4.597538 16 H 3.805882 6.092101 2.110423 3.439806 3.947386 17 H 3.359507 4.744946 1.086926 2.201173 3.406297 18 H 4.760847 3.381694 2.201072 1.086887 2.110467 19 H 6.102144 3.825140 3.439893 2.110430 1.088424 20 H 5.754548 4.781422 3.706521 3.225023 2.132083 21 H 6.660227 5.826134 3.708932 3.214355 2.127257 22 H 4.827930 5.815109 3.242995 3.735090 3.353123 23 H 5.840804 6.661855 3.195015 3.678281 3.318942 11 12 13 14 15 11 C 0.000000 12 C 1.510768 0.000000 13 C 2.596751 1.560271 0.000000 14 H 4.592677 4.296216 3.748673 0.000000 15 H 3.645994 3.766703 4.275259 2.722427 0.000000 16 H 1.088420 2.222652 3.577060 5.316459 3.813261 17 H 2.110558 3.498269 4.017547 5.195962 4.492850 18 H 3.406201 4.016935 3.498388 4.511011 5.210498 19 H 3.947412 3.577046 2.222483 3.832357 5.327323 20 H 3.327448 2.194731 1.099559 3.071062 3.954598 21 H 3.344976 2.190699 1.099085 4.687084 5.317018 22 H 2.134476 1.099370 2.194028 4.021610 3.130141 23 H 2.124994 1.099643 2.191715 5.345356 4.726508 16 17 18 19 20 16 H 0.000000 17 H 2.437158 0.000000 18 H 4.304512 2.500165 0.000000 19 H 5.035485 4.304511 2.437038 0.000000 20 H 4.232393 4.766887 4.128027 2.534951 0.000000 21 H 4.257271 4.772974 4.114320 2.526506 1.737624 22 H 2.524151 4.144301 4.800528 4.260883 2.311803 23 H 2.537976 4.096895 4.737039 4.228806 2.902280 21 22 23 21 H 0.000000 22 H 2.874081 0.000000 23 H 2.303033 1.737991 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): 1.1391908 0.6560449 0.5401828 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 767.7421168376 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= 9.88D-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= 0.000518 0.000007 0.000072 Rot= 1.000000 -0.000046 0.000122 -0.000012 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) = -612.708525770 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= 2.29D-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= 1.43D-01 1.40D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.09D-03 8.35D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.23D-05 5.97D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.39D-08 3.53D-05. 49 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.82D-11 8.64D-07. 14 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.14D-14 2.36D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-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 -0.000160158 -0.000012349 -0.000051027 2 6 -0.000147087 -0.000009512 -0.000049310 3 6 -0.000080493 -0.000003435 -0.000019237 4 8 -0.000072506 -0.000001925 -0.000000109 5 6 -0.000094064 -0.000008018 -0.000013746 6 8 -0.000071157 -0.000008474 -0.000008507 7 8 -0.000095130 0.000000657 0.000008124 8 6 -0.000018283 -0.000004294 -0.000092677 9 6 0.000108160 0.000000233 -0.000000482 10 6 0.000174156 0.000012497 0.000068508 11 6 0.000074768 0.000004613 -0.000055774 12 6 0.000350873 0.000069502 0.000143757 13 6 0.000092585 0.000021408 -0.000073363 14 1 -0.000017740 0.000000466 -0.000002997 15 1 -0.000014630 -0.000003775 -0.000002264 16 1 -0.000000513 -0.000002823 -0.000007514 17 1 0.000005476 -0.000014564 -0.000037881 18 1 0.000011395 -0.000001317 0.000002078 19 1 0.000019833 0.000007127 0.000011631 20 1 -0.000007185 0.000040221 0.000044118 21 1 -0.000043569 0.000012892 -0.000038382 22 1 0.000094894 -0.000035074 0.000144942 23 1 -0.000109626 -0.000064057 0.000030113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350873 RMS 0.000073634 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 8 Maximum DWI gradient std dev = 0.271045680 at pt 132 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26890 NET REACTION COORDINATE UP TO THIS POINT = 10.72277 # OF POINTS ALONG THE PATH = 64 # 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 -0.912901 -0.669922 -1.512578 2 6 0 -0.910650 0.666499 -1.512421 3 6 0 -1.657065 1.132435 -0.311336 4 8 0 -2.075945 -0.000013 0.386387 5 6 0 -1.658939 -1.133786 -0.310893 6 8 0 -1.915393 2.245393 0.051064 7 8 0 -1.918061 -2.246085 0.052833 8 6 0 1.130530 0.732559 1.445165 9 6 0 1.148012 -0.732726 1.458308 10 6 0 1.891079 -1.428843 0.583798 11 6 0 1.872730 1.430310 0.571226 12 6 0 2.812391 0.781779 -0.418252 13 6 0 2.778040 -0.777752 -0.451542 14 1 0 -0.481914 -1.363482 -2.222357 15 1 0 -0.478035 1.358900 -2.222328 16 1 0 1.841309 2.518288 0.573355 17 1 0 0.487379 1.248833 2.153180 18 1 0 0.528547 -1.250978 2.185669 19 1 0 1.879205 -2.517084 0.600704 20 1 0 2.463631 -1.126472 -1.446463 21 1 0 3.796575 -1.173193 -0.331723 22 1 0 2.603988 1.182633 -1.420671 23 1 0 3.832015 1.127160 -0.190946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336423 0.000000 3 C 2.290252 1.488904 0.000000 4 O 2.325407 2.325429 1.394531 0.000000 5 C 1.488553 2.290117 2.266222 1.394825 0.000000 6 O 3.456737 2.438627 1.198642 2.275975 3.408172 7 O 2.438268 3.456594 3.408098 2.276187 1.198603 8 C 3.858861 3.594175 3.319018 3.455308 3.787892 9 C 3.616279 3.875712 3.805118 3.475598 3.342139 10 C 3.582326 4.078514 4.466625 4.221115 3.672895 11 C 4.063613 3.559802 3.650630 4.203811 4.452574 12 C 4.145212 3.882207 4.484465 5.015424 4.865564 13 C 3.841935 4.100945 4.831006 4.986800 4.453462 14 H 1.081925 2.192863 3.355977 3.347466 2.256512 15 H 2.192936 1.081916 2.256831 3.347439 3.355831 16 H 4.701220 3.918273 3.865473 4.660652 5.135297 17 H 4.368088 3.966135 3.268949 3.354371 4.044158 18 H 4.011537 4.407252 4.085657 3.403779 3.321393 19 H 3.959018 4.731150 5.162946 4.693058 3.906787 20 H 3.407899 3.821631 4.834388 5.023545 4.276115 21 H 4.881276 5.190036 5.921023 6.031461 5.455696 22 H 3.976042 3.553518 4.403375 5.154210 4.976942 23 H 5.243133 4.944833 5.490402 6.042170 5.939431 6 7 8 9 10 6 O 0.000000 7 O 4.491479 0.000000 8 C 3.675572 4.483839 0.000000 9 C 4.498219 3.696812 1.465448 0.000000 10 C 5.317241 3.931838 2.447866 1.342198 0.000000 11 C 3.909579 5.306101 1.342195 2.447623 2.859240 12 C 4.971355 5.636227 2.510658 2.930079 2.596107 13 C 5.605384 4.946085 2.931352 2.511284 1.510811 14 H 4.499699 2.831607 4.521513 4.074532 3.675578 15 H 2.831992 4.499549 4.053429 4.534976 4.610700 16 H 3.802640 6.091227 2.110471 3.439897 3.947459 17 H 3.344449 4.734136 1.086953 2.201331 3.406359 18 H 4.770114 3.394866 2.201170 1.086912 2.110479 19 H 6.114104 3.846145 3.440030 2.110465 1.088437 20 H 5.726074 4.764520 3.687095 3.213034 2.131010 21 H 6.667821 5.827181 3.727870 3.226935 2.129425 22 H 4.870346 5.863125 3.253714 3.751930 3.368374 23 H 5.860181 6.670950 3.182859 3.658290 3.301608 11 12 13 14 15 11 C 0.000000 12 C 1.510835 0.000000 13 C 2.596378 1.560264 0.000000 14 H 4.599318 4.325434 3.755817 0.000000 15 H 3.651731 3.796665 4.278199 2.722384 0.000000 16 H 1.088433 2.223005 3.576557 5.318036 3.813054 17 H 2.110619 3.498012 4.017306 5.187393 4.482099 18 H 3.406254 4.016025 3.498435 4.523758 5.220642 19 H 3.947510 3.576535 2.222702 3.856858 5.343158 20 H 3.310192 2.195512 1.100148 3.055228 3.928414 21 H 3.360762 2.190438 1.099156 4.681471 5.315841 22 H 2.136289 1.099526 2.193766 4.080219 3.189450 23 H 2.124053 1.100268 2.192593 5.379583 4.770403 16 17 18 19 20 16 H 0.000000 17 H 2.437312 0.000000 18 H 4.304679 2.500360 0.000000 19 H 5.035588 4.304589 2.437092 0.000000 20 H 4.213220 4.743952 4.117334 2.542882 0.000000 21 H 4.274255 4.794969 4.125933 2.520272 1.738265 22 H 2.518292 4.154133 4.820332 4.277753 2.313510 23 H 2.546037 4.086113 4.713464 4.209595 2.920215 21 22 23 21 H 0.000000 22 H 2.856218 0.000000 23 H 2.304928 1.738779 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): 1.1396805 0.6533156 0.5382477 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 767.2067743124 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= 9.94D-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 0.000013 0.000054 Rot= 1.000000 -0.000087 0.000080 -0.000031 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) = -612.708592783 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= 2.28D-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= 1.44D-01 1.41D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.10D-03 8.31D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.24D-05 6.01D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.42D-08 3.53D-05. 48 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.84D-11 8.66D-07. 14 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.16D-14 2.35D-08. 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 -0.000160985 -0.000022558 -0.000051353 2 6 -0.000135944 -0.000022765 -0.000050589 3 6 -0.000068210 -0.000011443 -0.000019319 4 8 -0.000068140 -0.000002846 0.000005953 5 6 -0.000097486 -0.000012173 -0.000010201 6 8 -0.000048955 -0.000010935 -0.000014247 7 8 -0.000101366 -0.000005669 0.000020744 8 6 -0.000113228 -0.000039153 -0.000140559 9 6 0.000173470 0.000035586 0.000075652 10 6 0.000294796 0.000004139 0.000069116 11 6 0.000045298 0.000030068 -0.000174219 12 6 0.000613265 0.000131675 0.000176798 13 6 0.000022339 0.000009430 -0.000336611 14 1 -0.000017515 -0.000001386 -0.000004588 15 1 -0.000011167 -0.000004240 -0.000002788 16 1 -0.000014761 -0.000013250 -0.000018986 17 1 -0.000003222 -0.000025720 -0.000058621 18 1 0.000031383 0.000005899 0.000010672 19 1 0.000034046 0.000018971 0.000022322 20 1 -0.000012298 0.000143320 0.000219819 21 1 -0.000248706 0.000084338 -0.000118942 22 1 0.000193577 -0.000117811 0.000362709 23 1 -0.000306191 -0.000173476 0.000037235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000613265 RMS 0.000136585 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000402 at pt 9 Maximum DWI gradient std dev = 0.393724194 at pt 124 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27111 NET REACTION COORDINATE UP TO THIS POINT = 10.99388 # OF POINTS ALONG THE PATH = 65 # 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 -0.917791 -0.670811 -1.514205 2 6 0 -0.914395 0.665589 -1.513936 3 6 0 -1.659034 1.131994 -0.311817 4 8 0 -2.077412 -0.000108 0.386577 5 6 0 -1.661811 -1.134197 -0.311197 6 8 0 -1.916372 2.245126 0.050765 7 8 0 -1.920287 -2.246345 0.053381 8 6 0 1.126467 0.732575 1.439365 9 6 0 1.154728 -0.732503 1.461111 10 6 0 1.900034 -1.428331 0.588187 11 6 0 1.870644 1.430743 0.567319 12 6 0 2.828006 0.781975 -0.404942 13 6 0 2.771409 -0.775859 -0.459550 14 1 0 -0.488130 -1.364619 -2.224547 15 1 0 -0.482218 1.357716 -2.224363 16 1 0 1.833519 2.518531 0.564661 17 1 0 0.474522 1.248110 2.139844 18 1 0 0.541259 -1.250934 2.193452 19 1 0 1.894457 -2.516526 0.609881 20 1 0 2.424749 -1.106229 -1.450599 21 1 0 3.787438 -1.185928 -0.373201 22 1 0 2.655867 1.197639 -1.408024 23 1 0 3.845508 1.109294 -0.142106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336404 0.000000 3 C 2.290258 1.488997 0.000000 4 O 2.325411 2.325449 1.394435 0.000000 5 C 1.488462 2.290074 2.266193 1.394909 0.000000 6 O 3.456730 2.438685 1.198646 2.275913 3.408173 7 O 2.438162 3.456539 3.408049 2.276244 1.198583 8 C 3.856431 3.590487 3.314391 3.451091 3.784679 9 C 3.626520 3.884178 3.812726 3.483928 3.351913 10 C 3.596391 4.089552 4.475738 4.230903 3.685396 11 C 4.065051 3.559990 3.649761 4.203231 4.452970 12 C 4.167979 3.904995 4.501635 5.030038 4.882516 13 C 3.838428 4.095687 4.826028 4.982849 4.450151 14 H 1.081926 2.192810 3.355984 3.347488 2.256441 15 H 2.192936 1.081907 2.256918 3.347438 3.355782 16 H 4.697158 3.912160 3.858578 4.655173 5.130972 17 H 4.355786 3.952029 3.252105 3.338317 4.030745 18 H 4.026424 4.420035 4.098293 3.418596 3.337725 19 H 3.978334 4.746167 5.175762 4.707225 3.925080 20 H 3.371381 3.780639 4.794137 4.986800 4.242521 21 H 4.868924 5.180408 5.919509 6.031575 5.449847 22 H 4.034032 3.611242 4.452454 5.201838 5.028203 23 H 5.266920 4.973477 5.507204 6.049070 5.949151 6 7 8 9 10 6 O 0.000000 7 O 4.491474 0.000000 8 C 3.670816 4.480806 0.000000 9 C 4.504110 3.705285 1.465512 0.000000 10 C 5.324289 3.943351 2.447942 1.342256 0.000000 11 C 3.907881 5.306248 1.342275 2.447659 2.859301 12 C 4.985740 5.650405 2.509809 2.928422 2.594782 13 C 5.600184 4.943424 2.930373 2.510871 1.510883 14 H 4.499687 2.831514 4.519889 4.084437 3.690374 15 H 2.832049 4.499491 4.049886 4.542172 4.620349 16 H 3.794801 6.087406 2.110609 3.440001 3.947493 17 H 3.327862 4.722251 1.086959 2.201406 3.406326 18 H 4.780532 3.410272 2.201232 1.086939 2.110595 19 H 6.124406 3.864578 3.440132 2.110575 1.088425 20 H 5.686036 4.737210 3.663145 3.198544 2.129725 21 H 6.669732 5.821047 3.747908 3.240595 2.131976 22 H 4.912297 5.910831 3.265420 3.769722 3.384060 23 H 5.875931 6.674048 3.167988 3.633568 3.279899 11 12 13 14 15 11 C 0.000000 12 C 1.510871 0.000000 13 C 2.595174 1.559818 0.000000 14 H 4.601345 4.349205 3.753191 0.000000 15 H 3.651683 3.820911 4.272329 2.722341 0.000000 16 H 1.088425 2.223682 3.575144 5.314940 3.806414 17 H 2.110769 3.497442 4.016091 5.176965 4.469192 18 H 3.406312 4.014172 3.498240 4.537761 5.231601 19 H 3.947570 3.575120 2.223206 3.877833 5.356423 20 H 3.288655 2.195753 1.100680 3.025000 3.888469 21 H 3.377224 2.189557 1.099058 4.662606 5.303479 22 H 2.138432 1.099355 2.192635 4.137220 3.246477 23 H 2.122899 1.100695 2.192775 5.407145 4.809025 16 17 18 19 20 16 H 0.000000 17 H 2.437631 0.000000 18 H 4.304853 2.500509 0.000000 19 H 5.035629 4.304589 2.437327 0.000000 20 H 4.189238 4.715674 4.104580 2.552591 0.000000 21 H 4.291900 4.818231 4.138793 2.514024 1.738983 22 H 2.512468 4.165114 4.841250 4.294962 2.315823 23 H 2.556085 4.073096 4.684396 4.185529 2.939261 21 22 23 21 H 0.000000 22 H 2.834203 0.000000 23 H 2.307558 1.739425 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): 1.1401525 0.6517903 0.5371790 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 766.9381013038 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= 1.00D-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= 0.000141 0.000015 0.000054 Rot= 1.000000 -0.000099 0.000034 -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) = -612.708707132 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= 2.28D-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= 1.44D-01 1.41D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.11D-03 8.30D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.25D-05 6.04D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.44D-08 3.54D-05. 48 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.86D-11 8.69D-07. 14 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.16D-14 2.34D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-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 -0.000177793 -0.000031201 -0.000059325 2 6 -0.000133818 -0.000036985 -0.000055558 3 6 -0.000064435 -0.000016449 -0.000019436 4 8 -0.000065643 -0.000002084 0.000011394 5 6 -0.000107287 -0.000015851 -0.000009036 6 8 -0.000031299 -0.000013370 -0.000017239 7 8 -0.000110388 -0.000009399 0.000032698 8 6 -0.000197126 -0.000050659 -0.000218326 9 6 0.000265045 0.000059283 0.000149899 10 6 0.000411292 0.000004048 0.000100248 11 6 -0.000004597 0.000042758 -0.000259747 12 6 0.000849570 0.000110729 0.000323602 13 6 -0.000137598 0.000013781 -0.000564955 14 1 -0.000019804 -0.000002450 -0.000006283 15 1 -0.000011392 -0.000003559 -0.000004254 16 1 -0.000028953 -0.000017489 -0.000032296 17 1 -0.000021999 -0.000026851 -0.000073272 18 1 0.000056260 0.000013305 0.000019029 19 1 0.000051311 0.000023283 0.000034231 20 1 -0.000027819 0.000215648 0.000323639 21 1 -0.000379940 0.000113582 -0.000191608 22 1 0.000253631 -0.000137507 0.000440838 23 1 -0.000367220 -0.000232563 0.000075755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000849570 RMS 0.000191898 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000799 at pt 13 Maximum DWI gradient std dev = 0.279006472 at pt 56 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27457 NET REACTION COORDINATE UP TO THIS POINT = 11.26845 # OF POINTS ALONG THE PATH = 66 # 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 -0.921587 -0.671590 -1.515473 2 6 0 -0.917073 0.664787 -1.515073 3 6 0 -1.660311 1.131619 -0.312149 4 8 0 -2.078380 -0.000147 0.386779 5 6 0 -1.663980 -1.134541 -0.311391 6 8 0 -1.916785 2.244923 0.050532 7 8 0 -1.921966 -2.246541 0.053925 8 6 0 1.122265 0.732618 1.433580 9 6 0 1.161384 -0.732095 1.464313 10 6 0 1.908088 -1.427839 0.592346 11 6 0 1.868119 1.431078 0.562980 12 6 0 2.842397 0.781310 -0.391762 13 6 0 2.762489 -0.773698 -0.468305 14 1 0 -0.493056 -1.365613 -2.226288 15 1 0 -0.485146 1.356699 -2.225851 16 1 0 1.825333 2.518610 0.555200 17 1 0 0.461791 1.247389 2.126605 18 1 0 0.554612 -1.250413 2.202322 19 1 0 1.908876 -2.515910 0.618981 20 1 0 2.382408 -1.084104 -1.454033 21 1 0 3.774762 -1.198179 -0.417377 22 1 0 2.707181 1.211185 -1.394194 23 1 0 3.856675 1.088704 -0.093370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336384 0.000000 3 C 2.290254 1.489081 0.000000 4 O 2.325417 2.325469 1.394336 0.000000 5 C 1.488384 2.290044 2.266163 1.394998 0.000000 6 O 3.456709 2.438724 1.198650 2.275855 3.408178 7 O 2.438081 3.456500 3.407996 2.276300 1.198563 8 C 3.853057 3.585813 3.309004 3.446283 3.780790 9 C 3.636146 3.892043 3.819844 3.491833 3.361215 10 C 3.608583 4.099003 4.483571 4.239397 3.696273 11 C 4.064927 3.558482 3.647649 4.201702 4.452263 12 C 4.188224 3.925432 4.517016 5.042900 4.897385 13 C 3.831371 4.087070 4.818276 4.976300 4.443924 14 H 1.081927 2.192748 3.355977 3.347516 2.256388 15 H 2.192959 1.081900 2.256973 3.347425 3.355754 16 H 4.691549 3.904290 3.850423 4.648814 5.125603 17 H 4.342919 3.937322 3.234848 3.322019 4.017004 18 H 4.041807 4.433156 4.111268 3.433949 3.354747 19 H 3.996115 4.759937 5.187540 4.720296 3.941963 20 H 3.330214 3.734825 4.749411 4.945925 4.204929 21 H 4.851681 5.166129 5.914309 6.028367 5.440147 22 H 4.089927 3.667202 4.500237 5.247930 5.077592 23 H 5.287041 4.998961 5.521490 6.053182 5.955501 6 7 8 9 10 6 O 0.000000 7 O 4.491468 0.000000 8 C 3.665477 4.477295 0.000000 9 C 4.509605 3.713460 1.465557 0.000000 10 C 5.330328 3.953414 2.448012 1.342369 0.000000 11 C 3.905182 5.305540 1.342419 2.447691 2.859347 12 C 4.998760 5.662655 2.508605 2.925955 2.592631 13 C 5.592574 4.938229 2.928564 2.510036 1.510920 14 H 4.499654 2.831464 4.517352 4.093782 3.703250 15 H 2.832040 4.499462 4.045329 4.548783 4.628547 16 H 3.785901 6.082778 2.110835 3.440116 3.947491 17 H 3.311008 4.710185 1.086968 2.201458 3.406255 18 H 4.791177 3.426561 2.201273 1.086961 2.110783 19 H 6.133869 3.881648 3.440241 2.110765 1.088398 20 H 5.641737 4.706679 3.636859 3.183010 2.128567 21 H 6.668403 5.811531 3.766929 3.253881 2.134656 22 H 4.953474 5.956670 3.276780 3.786408 3.398431 23 H 5.889856 6.673698 3.152043 3.606422 3.255792 11 12 13 14 15 11 C 0.000000 12 C 1.510943 0.000000 13 C 2.593161 1.558940 0.000000 14 H 4.601808 4.370356 3.746924 0.000000 15 H 3.649789 3.842850 4.263179 2.722324 0.000000 16 H 1.088401 2.224718 3.572831 5.310254 3.797709 17 H 2.111024 3.496668 4.013921 5.165965 4.455615 18 H 3.406338 4.011375 3.497746 4.552303 5.242790 19 H 3.947596 3.572775 2.223994 3.897180 5.368567 20 H 3.264808 2.195399 1.101124 2.990638 3.843968 21 H 3.392548 2.188227 1.098851 4.638368 5.286284 22 H 2.140772 1.099066 2.190911 4.192110 3.302087 23 H 2.121880 1.101040 2.192341 5.430762 4.844658 16 17 18 19 20 16 H 0.000000 17 H 2.438147 0.000000 18 H 4.305029 2.500673 0.000000 19 H 5.035618 4.304580 2.437721 0.000000 20 H 4.162559 4.684613 4.091141 2.563531 0.000000 21 H 4.308213 4.840292 4.151496 2.508383 1.739632 22 H 2.507419 4.176015 4.860858 4.310616 2.318925 23 H 2.567417 4.059398 4.652450 4.158679 2.957357 21 22 23 21 H 0.000000 22 H 2.810505 0.000000 23 H 2.311174 1.740253 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): 1.1407025 0.6507367 0.5364604 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 766.7883103170 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= 1.02D-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= 0.000064 0.000015 0.000066 Rot= 1.000000 -0.000097 0.000011 0.000021 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) = -612.708872420 A.U. after 11 cycles NFock= 11 Conv=0.42D-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= 2.28D-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= 1.44D-01 1.40D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.11D-03 8.30D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.25D-05 6.07D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.45D-08 3.54D-05. 48 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.88D-11 8.71D-07. 14 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.15D-14 2.32D-08. 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 -0.000203528 -0.000037832 -0.000071534 2 6 -0.000137485 -0.000049513 -0.000061175 3 6 -0.000062495 -0.000020014 -0.000020118 4 8 -0.000063609 -0.000000456 0.000015401 5 6 -0.000116705 -0.000018005 -0.000010588 6 8 -0.000015911 -0.000014248 -0.000017692 7 8 -0.000118168 -0.000010824 0.000041022 8 6 -0.000263523 -0.000050159 -0.000302230 9 6 0.000358355 0.000076267 0.000213469 10 6 0.000494447 0.000008575 0.000143237 11 6 -0.000047373 0.000044792 -0.000328541 12 6 0.001028319 0.000052642 0.000519837 13 6 -0.000333656 0.000038491 -0.000742433 14 1 -0.000022618 -0.000003587 -0.000007612 15 1 -0.000011934 -0.000003635 -0.000005715 16 1 -0.000039520 -0.000018844 -0.000046070 17 1 -0.000038313 -0.000026867 -0.000088323 18 1 0.000077825 0.000018300 0.000030021 19 1 0.000067377 0.000024774 0.000045215 20 1 -0.000035023 0.000254565 0.000359535 21 1 -0.000439556 0.000118917 -0.000238398 22 1 0.000297008 -0.000122889 0.000463293 23 1 -0.000373915 -0.000260448 0.000109400 ------------------------------------------------------------------- Cartesian Forces: Max 0.001028319 RMS 0.000236331 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001095 at pt 13 Maximum DWI gradient std dev = 0.205216175 at pt 27 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27501 NET REACTION COORDINATE UP TO THIS POINT = 11.54346 # OF POINTS ALONG THE PATH = 67 # 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 -0.925117 -0.672330 -1.516704 2 6 0 -0.919371 0.664016 -1.516105 3 6 0 -1.661288 1.131282 -0.312432 4 8 0 -2.079130 -0.000138 0.386990 5 6 0 -1.665936 -1.134843 -0.311572 6 8 0 -1.916890 2.244764 0.050340 7 8 0 -1.923456 -2.246687 0.054476 8 6 0 1.117997 0.732637 1.427640 9 6 0 1.168181 -0.731552 1.467659 10 6 0 1.915657 -1.427336 0.596135 11 6 0 1.865572 1.431332 0.558421 12 6 0 2.856195 0.779954 -0.378382 13 6 0 2.752720 -0.771189 -0.477106 14 1 0 -0.497726 -1.366571 -2.227992 15 1 0 -0.487614 1.355737 -2.227166 16 1 0 1.817034 2.518536 0.545107 17 1 0 0.448899 1.246539 2.113019 18 1 0 0.568652 -1.249551 2.211818 19 1 0 1.923009 -2.515208 0.627888 20 1 0 2.340529 -1.060750 -1.456627 21 1 0 3.760102 -1.209213 -0.461319 22 1 0 2.758123 1.223454 -1.378914 23 1 0 3.866082 1.066250 -0.044880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336358 0.000000 3 C 2.290247 1.489164 0.000000 4 O 2.325433 2.325492 1.394235 0.000000 5 C 1.488313 2.290011 2.266129 1.395089 0.000000 6 O 3.456686 2.438762 1.198657 2.275794 3.408181 7 O 2.438009 3.456458 3.407935 2.276353 1.198543 8 C 3.849338 3.580672 3.303209 3.441152 3.776588 9 C 3.645796 3.899786 3.826848 3.499692 3.370538 10 C 3.619961 4.107638 4.490718 4.247229 3.706385 11 C 4.064417 3.556451 3.645155 4.199901 4.451257 12 C 4.207520 3.944966 4.531604 5.054876 4.911271 13 C 3.823221 4.077202 4.809363 4.968698 4.436684 14 H 1.081927 2.192681 3.355967 3.347553 2.256342 15 H 2.192993 1.081897 2.257011 3.347407 3.355731 16 H 4.685305 3.895607 3.841689 4.642070 5.119781 17 H 4.329534 3.921994 3.216983 3.305194 4.002767 18 H 4.057882 4.446725 4.124661 3.449896 3.372542 19 H 4.013390 4.773185 5.198872 4.732941 3.958348 20 H 3.289213 3.688537 4.704118 4.904815 4.167542 21 H 4.832531 5.149663 5.906907 6.023133 5.428614 22 H 4.144785 3.722332 4.547205 5.292883 5.125727 23 H 5.305140 5.022634 5.534223 6.055513 5.959795 6 7 8 9 10 6 O 0.000000 7 O 4.491457 0.000000 8 C 3.659784 4.473520 0.000000 9 C 4.514965 3.721685 1.465595 0.000000 10 C 5.335787 3.962766 2.448090 1.342531 0.000000 11 C 3.902158 5.304575 1.342604 2.447679 2.859355 12 C 5.011168 5.673886 2.507047 2.922654 2.589676 13 C 5.583854 4.932169 2.926067 2.508873 1.510976 14 H 4.499618 2.831426 4.514519 4.103210 3.715347 15 H 2.832002 4.499443 4.040278 4.555235 4.635971 16 H 3.776498 6.077774 2.111150 3.440230 3.947434 17 H 3.293638 4.697690 1.086983 2.201522 3.406159 18 H 4.802098 3.443690 2.201314 1.086983 2.111034 19 H 6.142941 3.898230 3.440370 2.111021 1.088361 20 H 5.596695 4.676692 3.609684 3.167684 2.128082 21 H 6.664832 5.800451 3.784133 3.266063 2.137233 22 H 4.994155 6.001139 3.287500 3.801702 3.411342 23 H 5.902603 6.671144 3.135535 3.577503 3.230020 11 12 13 14 15 11 C 0.000000 12 C 1.511035 0.000000 13 C 2.590453 1.557722 0.000000 14 H 4.601906 4.390605 3.739717 0.000000 15 H 3.647286 3.864012 4.252797 2.722327 0.000000 16 H 1.088368 2.226062 3.569694 5.304927 3.788008 17 H 2.111370 3.495690 4.010930 5.154495 4.441417 18 H 3.406297 4.007603 3.497041 4.567578 5.254313 19 H 3.947570 3.569525 2.225093 3.916041 5.380210 20 H 3.239827 2.194702 1.101458 2.957063 3.798886 21 H 3.406111 2.186484 1.098605 4.612483 5.266904 22 H 2.143158 1.098806 2.189038 4.246142 3.357356 23 H 2.121154 1.101390 2.191478 5.452285 4.878611 16 17 18 19 20 16 H 0.000000 17 H 2.438877 0.000000 18 H 4.305214 2.500913 0.000000 19 H 5.035540 4.304573 2.438238 0.000000 20 H 4.134281 4.652335 4.078319 2.575845 0.000000 21 H 4.322559 4.860247 4.163249 2.503380 1.740077 22 H 2.502946 4.186483 4.878821 4.324612 2.323363 23 H 2.579886 4.045512 4.618296 4.129769 2.973965 21 22 23 21 H 0.000000 22 H 2.786362 0.000000 23 H 2.315682 1.741244 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): 1.1413724 0.6498624 0.5358808 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 766.6954961215 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= 1.04D-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= 0.000036 0.000017 0.000085 Rot= 1.000000 -0.000094 0.000012 0.000040 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) = -612.709077386 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= 2.28D-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= 1.45D-01 1.40D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.11D-03 8.30D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.26D-05 6.10D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.47D-08 3.53D-05. 47 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.89D-11 8.73D-07. 16 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.14D-14 2.31D-08. InvSVY: IOpt=1 It= 1 EMax= 9.44D-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 -0.000237182 -0.000045211 -0.000087009 2 6 -0.000144522 -0.000060187 -0.000070124 3 6 -0.000060562 -0.000023657 -0.000022696 4 8 -0.000061493 0.000000399 0.000017913 5 6 -0.000128162 -0.000020193 -0.000014315 6 8 0.000000379 -0.000015445 -0.000018172 7 8 -0.000126057 -0.000012079 0.000048064 8 6 -0.000311842 -0.000049690 -0.000371042 9 6 0.000431351 0.000089679 0.000254641 10 6 0.000540078 0.000015584 0.000161649 11 6 -0.000070075 0.000043251 -0.000377194 12 6 0.001145915 0.000009685 0.000688173 13 6 -0.000467588 0.000077817 -0.000832831 14 1 -0.000026289 -0.000005052 -0.000009014 15 1 -0.000012075 -0.000006637 -0.000006630 16 1 -0.000046379 -0.000021087 -0.000057728 17 1 -0.000049042 -0.000029044 -0.000102372 18 1 0.000094762 0.000022827 0.000037698 19 1 0.000079544 0.000026753 0.000051342 20 1 -0.000056911 0.000268831 0.000355567 21 1 -0.000448327 0.000118007 -0.000250481 22 1 0.000329954 -0.000110722 0.000481975 23 1 -0.000375480 -0.000273829 0.000122588 ------------------------------------------------------------------- Cartesian Forces: Max 0.001145915 RMS 0.000266865 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000915 at pt 15 Maximum DWI gradient std dev = 0.174818807 at pt 12 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27509 NET REACTION COORDINATE UP TO THIS POINT = 11.81854 # OF POINTS ALONG THE PATH = 68 # 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 -0.928763 -0.673134 -1.518051 2 6 0 -0.921545 0.663169 -1.517172 3 6 0 -1.662105 1.130926 -0.312739 4 8 0 -2.079778 -0.000121 0.387189 5 6 0 -1.667895 -1.135157 -0.311791 6 8 0 -1.916778 2.244597 0.050138 7 8 0 -1.924893 -2.246836 0.055052 8 6 0 1.113658 0.732624 1.421482 9 6 0 1.175136 -0.730874 1.471017 10 6 0 1.922958 -1.426745 0.599552 11 6 0 1.863162 1.431565 0.553785 12 6 0 2.869700 0.778139 -0.364592 13 6 0 2.742729 -0.768229 -0.485660 14 1 0 -0.502627 -1.367634 -2.229841 15 1 0 -0.489855 1.354641 -2.228505 16 1 0 1.808713 2.518359 0.534548 17 1 0 0.435702 1.245490 2.098912 18 1 0 0.583233 -1.248394 2.221621 19 1 0 1.937129 -2.514342 0.636525 20 1 0 2.299976 -1.036310 -1.458247 21 1 0 3.744268 -1.218769 -0.504035 22 1 0 2.809010 1.234737 -1.361976 23 1 0 3.873986 1.042479 0.003358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336322 0.000000 3 C 2.290241 1.489256 0.000000 4 O 2.325451 2.325521 1.394137 0.000000 5 C 1.488236 2.289969 2.266091 1.395180 0.000000 6 O 3.456666 2.438824 1.198666 2.275726 3.408177 7 O 2.437923 3.456403 3.407874 2.276408 1.198521 8 C 3.845581 3.575270 3.297124 3.435799 3.772251 9 C 3.655715 3.907518 3.833800 3.507584 3.380040 10 C 3.631044 4.115757 4.497404 4.254674 3.716153 11 C 4.064124 3.554418 3.642630 4.198125 4.450353 12 C 4.226698 3.964239 4.545812 5.066379 4.924760 13 C 3.815066 4.066917 4.799923 4.960689 4.429275 14 H 1.081927 2.192612 3.355960 3.347587 2.256282 15 H 2.193002 1.081890 2.257073 3.347401 3.355691 16 H 4.678949 3.886592 3.832682 4.635172 5.113832 17 H 4.315704 3.906056 3.198434 3.287732 3.987993 18 H 4.074580 4.460605 4.138319 3.466259 3.390955 19 H 4.030581 4.786126 5.209949 4.745421 3.974627 20 H 3.249650 3.642787 4.659097 4.864316 4.131360 21 H 4.812812 5.132050 5.898011 6.016551 5.416221 22 H 4.199437 3.777276 4.593750 5.337106 5.173196 23 H 5.322068 5.045096 5.545813 6.056537 5.962706 6 7 8 9 10 6 O 0.000000 7 O 4.491442 0.000000 8 C 3.653791 4.469576 0.000000 9 C 4.520205 3.730050 1.465626 0.000000 10 C 5.340804 3.971774 2.448145 1.342732 0.000000 11 C 3.899054 5.303652 1.342822 2.447619 2.859302 12 C 5.023233 5.684602 2.505157 2.918584 2.586002 13 C 5.574514 4.925987 2.922947 2.507455 1.511077 14 H 4.499592 2.831355 4.511720 4.112992 3.727254 15 H 2.832021 4.499400 4.034918 4.561582 4.642810 16 H 3.766814 6.072629 2.111540 3.440336 3.947294 17 H 3.275645 4.684668 1.087000 2.201597 3.406003 18 H 4.813146 3.461445 2.201365 1.087006 2.111346 19 H 6.151744 3.914702 3.440501 2.111343 1.088317 20 H 5.551629 4.648114 3.581803 3.152641 2.128172 21 H 6.659538 5.788686 3.799428 3.277089 2.139702 22 H 5.034575 6.044763 3.297570 3.815628 3.422888 23 H 5.914408 6.667028 3.118732 3.547196 3.202971 11 12 13 14 15 11 C 0.000000 12 C 1.511127 0.000000 13 C 2.587118 1.556288 0.000000 14 H 4.602287 4.410905 3.732800 0.000000 15 H 3.644687 3.884988 4.241896 2.722305 0.000000 16 H 1.088327 2.227670 3.565792 5.299536 3.777846 17 H 2.111796 3.494513 4.007175 5.142662 4.426636 18 H 3.406181 4.002907 3.496191 4.583538 5.266016 19 H 3.947468 3.565439 2.226478 3.934896 5.391445 20 H 3.213952 2.193830 1.101737 2.925700 3.754078 21 H 3.417867 2.184481 1.098364 4.586576 5.246335 22 H 2.145579 1.098608 2.187280 4.300287 3.412881 23 H 2.120795 1.101750 2.190329 5.472711 4.911391 16 17 18 19 20 16 H 0.000000 17 H 2.439793 0.000000 18 H 4.305397 2.501255 0.000000 19 H 5.035372 4.304555 2.438891 0.000000 20 H 4.104661 4.619038 4.066155 2.589268 0.000000 21 H 4.334877 4.877962 4.173993 2.499026 1.740629 22 H 2.499016 4.196481 4.895118 4.337024 2.329386 23 H 2.593403 4.031669 4.582340 4.099181 2.989173 21 22 23 21 H 0.000000 22 H 2.762329 0.000000 23 H 2.321103 1.742203 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): 1.1421762 0.6490460 0.5353510 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 766.6333184990 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= 1.06D-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= 0.000023 0.000020 0.000104 Rot= 1.000000 -0.000089 0.000029 0.000042 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) = -612.709309128 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= 2.28D-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= 1.45D-01 1.40D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.12D-03 8.30D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.26D-05 6.13D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.48D-08 3.52D-05. 47 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.90D-11 8.76D-07. 16 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.13D-14 2.31D-08. InvSVY: IOpt=1 It= 1 EMax= 7.77D-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 -0.000272432 -0.000057120 -0.000103909 2 6 -0.000155292 -0.000070537 -0.000082867 3 6 -0.000056991 -0.000027925 -0.000027251 4 8 -0.000059776 0.000000267 0.000017823 5 6 -0.000143744 -0.000024162 -0.000018269 6 8 0.000020183 -0.000018521 -0.000022064 7 8 -0.000136695 -0.000014493 0.000056297 8 6 -0.000341910 -0.000050093 -0.000422093 9 6 0.000479169 0.000101291 0.000273550 10 6 0.000565624 0.000024256 0.000158096 11 6 -0.000069565 0.000041409 -0.000401418 12 6 0.001226627 -0.000007552 0.000806176 13 6 -0.000536424 0.000123143 -0.000864049 14 1 -0.000030694 -0.000006608 -0.000010686 15 1 -0.000013480 -0.000009573 -0.000008412 16 1 -0.000049687 -0.000023655 -0.000066410 17 1 -0.000054876 -0.000032162 -0.000113689 18 1 0.000105923 0.000026548 0.000041635 19 1 0.000087350 0.000029005 0.000052928 20 1 -0.000090560 0.000283291 0.000349388 21 1 -0.000439316 0.000116758 -0.000247117 22 1 0.000346301 -0.000120969 0.000504934 23 1 -0.000379736 -0.000282599 0.000127408 ------------------------------------------------------------------- Cartesian Forces: Max 0.001226627 RMS 0.000286563 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000632 at pt 11 Maximum DWI gradient std dev = 0.150561516 at pt 70 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27510 NET REACTION COORDINATE UP TO THIS POINT = 12.09364 # OF POINTS ALONG THE PATH = 69 # 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 -0.932613 -0.674057 -1.519545 2 6 0 -0.923738 0.662195 -1.518369 3 6 0 -1.662823 1.130525 -0.313126 4 8 0 -2.080364 -0.000113 0.387354 5 6 0 -1.669918 -1.135514 -0.312050 6 8 0 -1.916466 2.244399 0.049877 7 8 0 -1.926337 -2.247012 0.055669 8 6 0 1.109372 0.732585 1.415166 9 6 0 1.182127 -0.730068 1.474287 10 6 0 1.930100 -1.426045 0.602680 11 6 0 1.861116 1.431811 0.549249 12 6 0 2.883019 0.775991 -0.350416 13 6 0 2.732654 -0.764771 -0.493859 14 1 0 -0.507880 -1.368873 -2.231864 15 1 0 -0.492113 1.353332 -2.230050 16 1 0 1.800741 2.518116 0.523878 17 1 0 0.422441 1.244263 2.084431 18 1 0 0.597970 -1.246943 2.231407 19 1 0 1.951248 -2.513291 0.644818 20 1 0 2.259940 -1.010409 -1.458560 21 1 0 3.727417 -1.227004 -0.545879 22 1 0 2.859570 1.244801 -1.343479 23 1 0 3.880544 1.017698 0.050989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336281 0.000000 3 C 2.290233 1.489360 0.000000 4 O 2.325466 2.325558 1.394043 0.000000 5 C 1.488155 2.289923 2.266050 1.395266 0.000000 6 O 3.456651 2.438909 1.198675 2.275651 3.408165 7 O 2.437821 3.456340 3.407815 2.276465 1.198497 8 C 3.841988 3.569890 3.290959 3.430402 3.767959 9 C 3.665828 3.915234 3.840623 3.515409 3.389623 10 C 3.642039 4.123589 4.503759 4.261862 3.725757 11 C 4.064420 3.552853 3.640413 4.196651 4.449853 12 C 4.246004 3.983524 4.559798 5.077579 4.938072 13 C 3.807157 4.056483 4.790097 4.952412 4.421894 14 H 1.081928 2.192544 3.355956 3.347613 2.256208 15 H 2.192981 1.081878 2.257167 3.347411 3.355638 16 H 4.672983 3.877886 3.823906 4.628508 5.108156 17 H 4.301717 3.889881 3.179551 3.269951 3.972962 18 H 4.091519 4.474509 4.151889 3.482612 3.409532 19 H 4.047704 4.798816 5.220781 4.757756 3.990828 20 H 3.210802 3.596802 4.613424 4.823519 4.095598 21 H 4.792667 5.113516 5.887852 6.008869 5.403172 22 H 4.253665 3.831897 4.639690 5.380385 5.219771 23 H 5.338080 5.066596 5.556458 6.056526 5.964541 6 7 8 9 10 6 O 0.000000 7 O 4.491426 0.000000 8 C 3.647642 4.465619 0.000000 9 C 4.525226 3.738468 1.465654 0.000000 10 C 5.345449 3.980617 2.448145 1.342962 0.000000 11 C 3.896126 5.303033 1.343074 2.447538 2.859187 12 C 5.035029 5.695029 2.502996 2.913896 2.581745 13 C 5.564627 4.919880 2.919161 2.505781 1.511216 14 H 4.499577 2.831246 4.509153 4.123076 3.739205 15 H 2.832110 4.499332 4.029601 4.567904 4.649345 16 H 3.757290 6.067682 2.111991 3.440444 3.947068 17 H 3.257326 4.671364 1.087016 2.201676 3.405755 18 H 4.823995 3.479382 2.201434 1.087028 2.111729 19 H 6.160259 3.931115 3.440625 2.111742 1.088268 20 H 5.505591 4.620280 3.552483 3.137175 2.128440 21 H 6.652743 5.776436 3.813116 3.287328 2.142231 22 H 5.074560 6.087304 3.306914 3.828019 3.432910 23 H 5.925380 6.661698 3.101881 3.515952 3.174976 11 12 13 14 15 11 C 0.000000 12 C 1.511218 0.000000 13 C 2.583143 1.554714 0.000000 14 H 4.603321 4.431534 3.726482 0.000000 15 H 3.642574 3.906132 4.230821 2.722252 0.000000 16 H 1.088277 2.229510 3.561124 5.294576 3.768026 17 H 2.112284 3.493165 4.002609 5.130730 4.411695 18 H 3.406012 3.997439 3.495203 4.599844 5.277719 19 H 3.947288 3.560627 2.228116 3.953771 5.402375 20 H 3.186658 2.192586 1.102018 2.896089 3.708944 21 H 3.428073 2.182477 1.098143 4.560747 5.224845 22 H 2.148093 1.098412 2.185485 4.354336 3.468655 23 H 2.120812 1.102091 2.188997 5.492305 4.943270 16 17 18 19 20 16 H 0.000000 17 H 2.440847 0.000000 18 H 4.305575 2.501703 0.000000 19 H 5.035110 4.304526 2.439726 0.000000 20 H 4.073255 4.583965 4.053881 2.603487 0.000000 21 H 4.345387 4.893727 4.184156 2.495410 1.741662 22 H 2.495891 4.205968 4.909525 4.347601 2.336401 23 H 2.607770 4.018046 4.545120 4.067271 3.003050 21 22 23 21 H 0.000000 22 H 2.738457 0.000000 23 H 2.327743 1.743131 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): 1.1431040 0.6482431 0.5348404 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 766.5921306707 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= 0.000001 0.000025 0.000118 Rot= 1.000000 -0.000084 0.000045 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) = -612.709559467 A.U. after 11 cycles NFock= 11 Conv=0.42D-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= 2.28D-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= 1.46D-01 1.40D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.13D-03 8.31D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.27D-05 6.15D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.49D-08 3.50D-05. 47 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.92D-11 8.79D-07. 16 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.12D-14 2.32D-08. 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 -0.000310136 -0.000072401 -0.000121869 2 6 -0.000176334 -0.000082856 -0.000100756 3 6 -0.000054429 -0.000032879 -0.000035103 4 8 -0.000058178 -0.000000302 0.000016361 5 6 -0.000160765 -0.000029264 -0.000021488 6 8 0.000043124 -0.000022646 -0.000029224 7 8 -0.000150001 -0.000017928 0.000065939 8 6 -0.000354673 -0.000050024 -0.000462299 9 6 0.000513316 0.000111719 0.000280603 10 6 0.000589004 0.000033724 0.000147613 11 6 -0.000044380 0.000041851 -0.000400156 12 6 0.001295157 -0.000023903 0.000898371 13 6 -0.000591799 0.000172656 -0.000883669 14 1 -0.000035460 -0.000008102 -0.000012317 15 1 -0.000015729 -0.000010263 -0.000011639 16 1 -0.000049083 -0.000024950 -0.000071919 17 1 -0.000058099 -0.000034446 -0.000122141 18 1 0.000112750 0.000029192 0.000044210 19 1 0.000092867 0.000030782 0.000052694 20 1 -0.000096290 0.000303727 0.000361900 21 1 -0.000441871 0.000118267 -0.000248006 22 1 0.000332103 -0.000139521 0.000516523 23 1 -0.000381095 -0.000292433 0.000136371 ------------------------------------------------------------------- Cartesian Forces: Max 0.001295157 RMS 0.000302500 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000656 at pt 23 Maximum DWI gradient std dev = 0.141721931 at pt 70 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27510 NET REACTION COORDINATE UP TO THIS POINT = 12.36874 # OF POINTS ALONG THE PATH = 70 # 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 -0.936783 -0.675119 -1.521218 2 6 0 -0.926141 0.661076 -1.519802 3 6 0 -1.663504 1.130073 -0.313631 4 8 0 -2.080910 -0.000107 0.387492 5 6 0 -1.672063 -1.135918 -0.312338 6 8 0 -1.915943 2.244177 0.049535 7 8 0 -1.927848 -2.247213 0.056352 8 6 0 1.105244 0.732493 1.408753 9 6 0 1.189182 -0.729177 1.477436 10 6 0 1.937208 -1.425248 0.605545 11 6 0 1.859679 1.432074 0.545036 12 6 0 2.896215 0.773572 -0.335907 13 6 0 2.722512 -0.760775 -0.501713 14 1 0 -0.513621 -1.370324 -2.234097 15 1 0 -0.494682 1.351808 -2.231963 16 1 0 1.793479 2.517820 0.513426 17 1 0 0.409271 1.242827 2.069676 18 1 0 0.612836 -1.245255 2.241091 19 1 0 1.965512 -2.512069 0.652756 20 1 0 2.220176 -0.982720 -1.457440 21 1 0 3.709498 -1.234048 -0.587312 22 1 0 2.908982 1.253458 -1.323593 23 1 0 3.885939 0.992049 0.097647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336239 0.000000 3 C 2.290221 1.489466 0.000000 4 O 2.325477 2.325602 1.393954 0.000000 5 C 1.488074 2.289881 2.266008 1.395344 0.000000 6 O 3.456633 2.439002 1.198683 2.275574 3.408147 7 O 2.437707 3.456273 3.407760 2.276525 1.198472 8 C 3.838747 3.564836 3.284911 3.425092 3.763847 9 C 3.676218 3.923115 3.847408 3.523212 3.399331 10 C 3.653168 4.131419 4.509953 4.268940 3.735379 11 C 4.065694 3.552293 3.638864 4.195737 4.450042 12 C 4.265623 4.003082 4.573688 5.088581 4.951350 13 C 3.799627 4.046089 4.779939 4.943902 4.414621 14 H 1.081929 2.192482 3.355951 3.347628 2.256123 15 H 2.192953 1.081869 2.257279 3.347437 3.355587 16 H 4.667865 3.870122 3.815834 4.622414 5.103103 17 H 4.287762 3.873772 3.160579 3.252020 3.957824 18 H 4.108691 4.488526 4.165394 3.498927 3.428223 19 H 4.064955 4.811498 5.231525 4.770099 4.007137 20 H 3.172550 3.550390 4.566746 4.782117 4.060080 21 H 4.772055 5.094133 5.876489 6.000140 5.389475 22 H 4.306782 3.885561 4.684322 5.422016 5.264763 23 H 5.353393 5.087416 5.566373 6.055714 5.965543 6 7 8 9 10 6 O 0.000000 7 O 4.491410 0.000000 8 C 3.641460 4.461758 0.000000 9 C 4.530070 3.746970 1.465689 0.000000 10 C 5.349823 3.989473 2.448092 1.343225 0.000000 11 C 3.893630 5.302954 1.343351 2.447436 2.859014 12 C 5.046593 5.705312 2.500620 2.908682 2.576982 13 C 5.554176 4.913938 2.914667 2.503823 1.511373 14 H 4.499566 2.831100 4.506985 4.133531 3.751419 15 H 2.832232 4.499255 4.024690 4.574444 4.655919 16 H 3.748318 6.063227 2.112502 3.440564 3.946762 17 H 3.238872 4.657894 1.087032 2.201774 3.405421 18 H 4.834643 3.497438 2.201532 1.087051 2.112195 19 H 6.168585 3.947669 3.440752 2.112224 1.088214 20 H 5.458143 4.593105 3.521376 3.121014 2.128805 21 H 6.644487 5.763721 3.825401 3.296979 2.144872 22 H 5.113405 6.128121 3.315206 3.838531 3.441132 23 H 5.935652 6.655422 3.085227 3.484097 3.146242 11 12 13 14 15 11 C 0.000000 12 C 1.511321 0.000000 13 C 2.578517 1.553024 0.000000 14 H 4.605384 4.452683 3.720922 0.000000 15 H 3.641591 3.927794 4.219847 2.722198 0.000000 16 H 1.088221 2.231545 3.555670 5.290487 3.759313 17 H 2.112824 3.491692 3.997192 5.118861 4.396943 18 H 3.405776 3.991291 3.494056 4.616476 5.289569 19 H 3.947033 3.555151 2.229996 3.972857 5.413289 20 H 3.157705 2.190759 1.102277 2.868289 3.663382 21 H 3.436895 2.180636 1.097933 4.534888 5.202563 22 H 2.150515 1.098170 2.183436 4.407659 3.524165 23 H 2.121204 1.102386 2.187507 5.511257 4.974570 16 17 18 19 20 16 H 0.000000 17 H 2.442038 0.000000 18 H 4.305749 2.502274 0.000000 19 H 5.034758 4.304508 2.440770 0.000000 20 H 4.039822 4.546755 4.041237 2.618528 0.000000 21 H 4.354224 4.907748 4.193961 2.492508 1.743091 22 H 2.493511 4.214611 4.921669 4.356064 2.343686 23 H 2.622830 4.004872 4.507004 4.034232 3.015423 21 22 23 21 H 0.000000 22 H 2.714889 0.000000 23 H 2.335767 1.744335 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): 1.1441315 0.6474108 0.5343232 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 766.5623208327 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= -0.000027 0.000029 0.000128 Rot= 1.000000 -0.000082 0.000052 0.000045 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) = -612.709821162 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= 2.28D-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= 1.47D-01 1.39D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.14D-03 8.31D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.28D-05 6.17D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.50D-08 3.47D-05. 46 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.94D-11 8.83D-07. 16 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.14D-14 2.40D-08. InvSVY: IOpt=1 It= 1 EMax= 9.44D-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 -0.000352189 -0.000088791 -0.000141277 2 6 -0.000207070 -0.000096088 -0.000123624 3 6 -0.000055383 -0.000038325 -0.000045874 4 8 -0.000056491 -0.000000846 0.000015208 5 6 -0.000178314 -0.000034684 -0.000023989 6 8 0.000067143 -0.000026664 -0.000038084 7 8 -0.000164659 -0.000021602 0.000076883 8 6 -0.000348371 -0.000051677 -0.000484251 9 6 0.000540066 0.000116836 0.000279153 10 6 0.000605270 0.000045115 0.000129210 11 6 0.000001013 0.000044530 -0.000368078 12 6 0.001321910 -0.000057492 0.000969652 13 6 -0.000636407 0.000230133 -0.000883448 14 1 -0.000040749 -0.000009718 -0.000014182 15 1 -0.000016995 -0.000010677 -0.000014446 16 1 -0.000044007 -0.000024948 -0.000072386 17 1 -0.000058121 -0.000036610 -0.000127334 18 1 0.000117224 0.000031069 0.000044937 19 1 0.000097279 0.000032816 0.000050894 20 1 -0.000070942 0.000308424 0.000374980 21 1 -0.000451516 0.000123655 -0.000245939 22 1 0.000306562 -0.000137728 0.000505300 23 1 -0.000375252 -0.000296724 0.000136697 ------------------------------------------------------------------- Cartesian Forces: Max 0.001321910 RMS 0.000311477 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000737 at pt 31 Maximum DWI gradient std dev = 0.135005710 at pt 70 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27510 NET REACTION COORDINATE UP TO THIS POINT = 12.64384 # OF POINTS ALONG THE PATH = 71 # 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 -0.941482 -0.676359 -1.523142 2 6 0 -0.928932 0.659780 -1.521540 3 6 0 -1.664210 1.129557 -0.314274 4 8 0 -2.081449 -0.000102 0.387624 5 6 0 -1.674441 -1.136382 -0.312655 6 8 0 -1.915193 2.243927 0.049108 7 8 0 -1.929505 -2.247444 0.057146 8 6 0 1.101353 0.732315 1.402306 9 6 0 1.196457 -0.728241 1.480467 10 6 0 1.944368 -1.424324 0.608041 11 6 0 1.858974 1.432373 0.541325 12 6 0 2.909321 0.770952 -0.321083 13 6 0 2.712411 -0.756175 -0.509274 14 1 0 -0.520114 -1.372033 -2.236626 15 1 0 -0.497669 1.350031 -2.234282 16 1 0 1.787106 2.517496 0.503424 17 1 0 0.396258 1.241099 2.054725 18 1 0 0.628102 -1.243425 2.250722 19 1 0 1.980107 -2.510640 0.660225 20 1 0 2.181505 -0.953576 -1.455132 21 1 0 3.690681 -1.239781 -0.628059 22 1 0 2.957054 1.261118 -1.302354 23 1 0 3.890292 0.965520 0.143315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336199 0.000000 3 C 2.290203 1.489569 0.000000 4 O 2.325484 2.325650 1.393871 0.000000 5 C 1.487994 2.289844 2.265962 1.395414 0.000000 6 O 3.456609 2.439091 1.198690 2.275499 3.408125 7 O 2.437582 3.456204 3.407708 2.276588 1.198445 8 C 3.836115 3.560364 3.279144 3.419978 3.760073 9 C 3.687159 3.931403 3.854339 3.531171 3.409387 10 C 3.664631 4.139379 4.516061 4.276003 3.745179 11 C 4.068332 3.553130 3.638211 4.195539 4.451158 12 C 4.285830 4.023138 4.587573 5.099468 4.964762 13 C 3.792787 4.035962 4.769572 4.935298 4.407685 14 H 1.081930 2.192428 3.355942 3.347634 2.256029 15 H 2.192931 1.081866 2.257401 3.347478 3.355546 16 H 4.663997 3.863735 3.808752 4.617080 5.098933 17 H 4.274028 3.857944 3.141676 3.234012 3.942676 18 H 4.126404 4.502944 4.179108 3.515488 3.447327 19 H 4.082567 4.824331 5.242302 4.782609 4.023779 20 H 3.136005 3.504590 4.520014 4.741060 4.025791 21 H 4.751374 5.074196 5.864050 5.990485 5.375379 22 H 4.359031 3.938342 4.727547 5.461979 5.308319 23 H 5.368322 5.107851 5.575732 6.054239 5.965916 6 7 8 9 10 6 O 0.000000 7 O 4.491401 0.000000 8 C 3.635335 4.458085 0.000000 9 C 4.534858 3.755724 1.465735 0.000000 10 C 5.353940 3.998488 2.447983 1.343514 0.000000 11 C 3.891687 5.303590 1.343637 2.447279 2.858752 12 C 5.057927 5.715593 2.498060 2.902940 2.571700 13 C 5.543204 4.908370 2.909509 2.501593 1.511524 14 H 4.499554 2.830922 4.505470 4.144619 3.764112 15 H 2.832365 4.499180 4.020350 4.581336 4.662552 16 H 3.740088 6.059457 2.113082 3.440682 3.946343 17 H 3.220398 4.644290 1.087047 2.201906 3.404999 18 H 4.845315 3.515848 2.201665 1.087077 2.112743 19 H 6.176789 3.964598 3.440879 2.112782 1.088155 20 H 5.410147 4.567438 3.489113 3.104648 2.129441 21 H 6.634801 5.750772 3.836165 3.305860 2.147465 22 H 5.150840 6.167391 3.322415 3.847252 3.447715 23 H 5.945321 6.648353 3.068814 3.451601 3.116720 11 12 13 14 15 11 C 0.000000 12 C 1.511441 0.000000 13 C 2.573296 1.551227 0.000000 14 H 4.608879 4.474675 3.716483 0.000000 15 H 3.642052 3.950094 4.209082 2.722157 0.000000 16 H 1.088160 2.233740 3.549460 5.287681 3.752094 17 H 2.113411 3.490126 3.990959 5.107239 4.382528 18 H 3.405435 3.984452 3.492755 4.633706 5.301758 19 H 3.946665 3.548978 2.232072 3.992403 5.424235 20 H 3.127718 2.188556 1.102486 2.843341 3.618239 21 H 3.444273 2.178945 1.097724 4.509521 5.179706 22 H 2.152733 1.097923 2.181352 4.460611 3.579317 23 H 2.121937 1.102645 2.185752 5.529915 5.005499 16 17 18 19 20 16 H 0.000000 17 H 2.443396 0.000000 18 H 4.305911 2.503004 0.000000 19 H 5.034281 4.304503 2.442014 0.000000 20 H 4.004976 4.508082 4.028701 2.634340 0.000000 21 H 4.361305 4.919890 4.203188 2.490145 1.744584 22 H 2.491606 4.222328 4.931644 4.362602 2.351528 23 H 2.638503 3.992205 4.467940 3.999962 3.026205 21 22 23 21 H 0.000000 22 H 2.692095 0.000000 23 H 2.344827 1.745930 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): 1.1452344 0.6464960 0.5337666 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 766.5303238928 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= -0.000043 0.000033 0.000140 Rot= 1.000000 -0.000087 0.000051 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) = -612.710083398 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= 2.28D-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= 1.47D-01 1.39D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.15D-03 8.32D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.29D-05 6.15D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.52D-08 3.43D-05. 47 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.96D-11 8.88D-07. 16 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.14D-14 2.38D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-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 -0.000395072 -0.000103953 -0.000160847 2 6 -0.000243611 -0.000107209 -0.000146766 3 6 -0.000058749 -0.000043613 -0.000057268 4 8 -0.000056177 -0.000001542 0.000014457 5 6 -0.000197439 -0.000040076 -0.000025948 6 8 0.000090375 -0.000030237 -0.000047463 7 8 -0.000180823 -0.000025075 0.000088859 8 6 -0.000319382 -0.000054656 -0.000474859 9 6 0.000551733 0.000114814 0.000264854 10 6 0.000593983 0.000058920 0.000095507 11 6 0.000055305 0.000047391 -0.000310277 12 6 0.001289795 -0.000089199 0.000996447 13 6 -0.000635623 0.000289256 -0.000839995 14 1 -0.000046208 -0.000011387 -0.000016282 15 1 -0.000018250 -0.000012458 -0.000015739 16 1 -0.000035665 -0.000024142 -0.000067456 17 1 -0.000053429 -0.000038828 -0.000127292 18 1 0.000118904 0.000032144 0.000042111 19 1 0.000098609 0.000035348 0.000045466 20 1 -0.000031633 0.000286924 0.000367344 21 1 -0.000445727 0.000129847 -0.000225764 22 1 0.000286990 -0.000125479 0.000487723 23 1 -0.000367907 -0.000286790 0.000113186 ------------------------------------------------------------------- Cartesian Forces: Max 0.001289795 RMS 0.000307992 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= -0.0000225077 Current lowest Hessian eigenvalue = 0.0000049687 Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000777 at pt 16 Maximum DWI gradient std dev = 0.131161173 at pt 70 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27508 NET REACTION COORDINATE UP TO THIS POINT = 12.91892 # OF POINTS ALONG THE PATH = 72 # 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 -0.947003 -0.677830 -1.525417 2 6 0 -0.932343 0.658253 -1.523670 3 6 0 -1.665021 1.128946 -0.315076 4 8 0 -2.082035 -0.000108 0.387774 5 6 0 -1.677216 -1.136935 -0.313013 6 8 0 -1.914187 2.243635 0.048596 7 8 0 -1.931425 -2.247725 0.058100 8 6 0 1.097796 0.732056 1.395891 9 6 0 1.204076 -0.727258 1.483352 10 6 0 1.951565 -1.423202 0.609988 11 6 0 1.859059 1.432748 0.538192 12 6 0 2.922470 0.768209 -0.305855 13 6 0 2.702698 -0.750934 -0.516489 14 1 0 -0.527749 -1.374064 -2.239603 15 1 0 -0.501258 1.347928 -2.237076 16 1 0 1.781679 2.517186 0.493960 17 1 0 0.383487 1.239043 2.039649 18 1 0 0.643941 -1.241519 2.260254 19 1 0 1.995009 -2.508934 0.666947 20 1 0 2.145342 -0.923732 -1.452084 21 1 0 3.671577 -1.244016 -0.667107 22 1 0 3.004433 1.268279 -1.279607 23 1 0 3.893722 0.938165 0.188258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336164 0.000000 3 C 2.290178 1.489654 0.000000 4 O 2.325490 2.325693 1.393795 0.000000 5 C 1.487922 2.289809 2.265915 1.395477 0.000000 6 O 3.456576 2.439154 1.198696 2.275434 3.408104 7 O 2.437455 3.456134 3.407659 2.276653 1.198416 8 C 3.834453 3.556789 3.273849 3.415215 3.756884 9 C 3.698957 3.940318 3.861549 3.539430 3.420030 10 C 3.676579 4.147514 4.522045 4.283048 3.755254 11 C 4.072715 3.555705 3.638612 4.196180 4.453432 12 C 4.307108 4.044099 4.601661 5.110430 4.978627 13 C 3.787294 4.026629 4.759357 4.926977 4.401596 14 H 1.081932 2.192389 3.355928 3.347636 2.255937 15 H 2.192907 1.081866 2.257516 3.347521 3.355509 16 H 4.661729 3.859064 3.802826 4.612628 5.095857 17 H 4.260787 3.842651 3.123017 3.216051 3.927695 18 H 4.144895 4.517951 4.193177 3.532453 3.467046 19 H 4.100590 4.837278 5.253033 4.795251 4.040784 20 H 3.102973 3.461206 4.474946 4.702008 3.994357 21 H 4.731653 5.054543 5.850996 5.980312 5.361570 22 H 4.411531 3.991228 4.770066 5.501011 5.351373 23 H 5.383376 5.128347 5.584743 6.052258 5.965958 6 7 8 9 10 6 O 0.000000 7 O 4.491403 0.000000 8 C 3.629342 4.454769 0.000000 9 C 4.539637 3.764908 1.465791 0.000000 10 C 5.357695 4.007746 2.447795 1.343816 0.000000 11 C 3.890325 5.305105 1.343927 2.447030 2.858349 12 C 5.069099 5.726135 2.495332 2.896647 2.565874 13 C 5.531943 4.903635 2.903819 2.499158 1.511654 14 H 4.499535 2.830729 4.504993 4.156678 3.777510 15 H 2.832482 4.499103 4.016805 4.588698 4.669183 16 H 3.732641 6.056525 2.113732 3.440776 3.945755 17 H 3.202001 4.630649 1.087059 2.202084 3.404460 18 H 4.856105 3.534748 2.201841 1.087102 2.113354 19 H 6.184746 3.981935 3.440983 2.113400 1.088093 20 H 5.363211 4.544628 3.456870 3.088911 2.130531 21 H 6.623949 5.738204 3.845149 3.313619 2.149772 22 H 5.187318 6.206000 3.328827 3.854529 3.452994 23 H 5.954458 6.640721 3.052549 3.418347 3.086402 11 12 13 14 15 11 C 0.000000 12 C 1.511578 0.000000 13 C 2.567595 1.549342 0.000000 14 H 4.614238 4.498080 3.713920 0.000000 15 H 3.644228 3.973361 4.198925 2.722122 0.000000 16 H 1.088095 2.236074 3.542582 5.286554 3.746668 17 H 2.114051 3.488483 3.984042 5.096144 4.368639 18 H 3.404954 3.976885 3.491340 4.651789 5.314385 19 H 3.946127 3.542061 2.234258 4.012514 5.435078 20 H 3.097766 2.186420 1.102653 2.822836 3.575073 21 H 3.450077 2.177319 1.097517 4.485978 5.157086 22 H 2.154837 1.097715 2.179589 4.514408 3.634964 23 H 2.122950 1.102889 2.183634 5.548902 5.036467 16 17 18 19 20 16 H 0.000000 17 H 2.444943 0.000000 18 H 4.306054 2.503934 0.000000 19 H 5.033619 4.304491 2.443430 0.000000 20 H 3.969793 4.469221 4.017045 2.650614 0.000000 21 H 4.366513 4.929873 4.211416 2.488091 1.745900 22 H 2.490067 4.229382 4.939799 4.367533 2.360656 23 H 2.654710 3.979940 4.427783 3.964434 3.035492 21 22 23 21 H 0.000000 22 H 2.670555 0.000000 23 H 2.354339 1.747695 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): 1.1463998 0.6454224 0.5331184 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 766.4769624932 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= -0.000034 0.000033 0.000159 Rot= 1.000000 -0.000096 0.000052 0.000037 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) = -612.710332071 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= 2.28D-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= 1.49D-01 1.38D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.16D-03 8.32D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.30D-05 6.08D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.54D-08 3.38D-05. 47 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.98D-11 8.95D-07. 16 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.16D-14 2.42D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-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 -0.000432335 -0.000115176 -0.000177807 2 6 -0.000279815 -0.000115981 -0.000166187 3 6 -0.000063981 -0.000047598 -0.000066864 4 8 -0.000058321 -0.000002657 0.000014392 5 6 -0.000216767 -0.000044772 -0.000026967 6 8 0.000110292 -0.000033054 -0.000054837 7 8 -0.000199084 -0.000027659 0.000100076 8 6 -0.000265358 -0.000053921 -0.000431186 9 6 0.000531665 0.000108185 0.000231354 10 6 0.000542412 0.000071213 0.000048727 11 6 0.000112527 0.000047457 -0.000238489 12 6 0.001212342 -0.000092564 0.000957794 13 6 -0.000548248 0.000326317 -0.000746050 14 1 -0.000051116 -0.000012530 -0.000018029 15 1 -0.000023137 -0.000014088 -0.000017283 16 1 -0.000025403 -0.000023082 -0.000058875 17 1 -0.000043305 -0.000040103 -0.000121042 18 1 0.000114568 0.000032006 0.000034585 19 1 0.000093198 0.000037122 0.000035243 20 1 0.000003799 0.000251457 0.000340701 21 1 -0.000410465 0.000132105 -0.000184457 22 1 0.000259407 -0.000124554 0.000476453 23 1 -0.000362874 -0.000258122 0.000068746 ------------------------------------------------------------------- Cartesian Forces: Max 0.001212342 RMS 0.000289618 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000736 at pt 32 Maximum DWI gradient std dev = 0.133130353 at pt 47 Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27505 NET REACTION COORDINATE UP TO THIS POINT = 13.19397 # OF POINTS ALONG THE PATH = 73 # 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 -0.953729 -0.679610 -1.528191 2 6 0 -0.936750 0.656414 -1.526365 3 6 0 -1.666044 1.128203 -0.316087 4 8 0 -2.082727 -0.000135 0.387968 5 6 0 -1.680597 -1.137613 -0.313423 6 8 0 -1.912873 2.243287 0.047983 7 8 0 -1.933800 -2.248070 0.059274 8 6 0 1.094744 0.731762 1.389582 9 6 0 1.212010 -0.726213 1.485963 10 6 0 1.958793 -1.421829 0.611280 11 6 0 1.860111 1.433236 0.535737 12 6 0 2.935931 0.765474 -0.290102 13 6 0 2.694007 -0.745057 -0.523130 14 1 0 -0.537080 -1.376515 -2.243253 15 1 0 -0.506056 1.345413 -2.240658 16 1 0 1.777419 2.516937 0.485180 17 1 0 0.371147 1.236713 2.024523 18 1 0 0.660078 -1.239584 2.269328 19 1 0 2.009981 -2.506919 0.672589 20 1 0 2.112868 -0.893670 -1.448519 21 1 0 3.653144 -1.246710 -0.703415 22 1 0 3.051509 1.275076 -1.255255 23 1 0 3.896514 0.910550 0.232476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336134 0.000000 3 C 2.290148 1.489707 0.000000 4 O 2.325508 2.325724 1.393724 0.000000 5 C 1.487872 2.289775 2.265864 1.395533 0.000000 6 O 3.456532 2.439171 1.198701 2.275387 3.408086 7 O 2.437345 3.456066 3.407610 2.276714 1.198386 8 C 3.834268 3.554630 3.269316 3.411044 3.754638 9 C 3.711835 3.950057 3.869036 3.547967 3.431358 10 C 3.689310 4.156055 4.527926 4.290100 3.765769 11 C 4.079414 3.560639 3.640388 4.197900 4.457236 12 C 4.330195 4.066682 4.616321 5.121803 4.993458 13 C 3.784232 4.019080 4.749949 4.919573 4.397186 14 H 1.081937 2.192366 3.355911 3.347652 2.255870 15 H 2.192884 1.081864 2.257593 3.347546 3.355473 16 H 4.661625 3.856757 3.798428 4.609320 5.094250 17 H 4.248455 3.828335 3.104896 3.198375 3.913192 18 H 4.164023 4.533427 4.207331 3.549469 3.487085 19 H 4.118988 4.850289 5.263530 4.807830 4.058027 20 H 3.075092 3.421841 4.432894 4.666274 3.967157 21 H 4.714354 5.036493 5.838150 5.970367 5.349093 22 H 4.465112 4.045053 4.812371 5.539560 5.394529 23 H 5.399391 5.149617 5.593778 6.050194 5.966335 6 7 8 9 10 6 O 0.000000 7 O 4.491420 0.000000 8 C 3.623584 4.452100 0.000000 9 C 4.544294 3.774601 1.465854 0.000000 10 C 5.360986 4.017420 2.447506 1.344112 0.000000 11 C 3.889666 5.307805 1.344212 2.446668 2.857768 12 C 5.080269 5.737403 2.492477 2.889886 2.559606 13 C 5.520844 4.900494 2.897775 2.496623 1.511770 14 H 4.499504 2.830560 4.506126 4.170043 3.792070 15 H 2.832524 4.499029 4.014695 4.596856 4.676180 16 H 3.726162 6.054737 2.114436 3.440825 3.944955 17 H 3.183811 4.617218 1.087069 2.202311 3.403780 18 H 4.866708 3.553813 2.202065 1.087124 2.113999 19 H 6.192203 3.999571 3.441044 2.114060 1.088025 20 H 5.318516 4.525855 3.425408 3.074211 2.132009 21 H 6.612505 5.726986 3.852324 3.320156 2.151725 22 H 5.223117 6.244506 3.334559 3.860465 3.457062 23 H 5.963155 6.633208 3.036573 3.384788 3.055855 11 12 13 14 15 11 C 0.000000 12 C 1.511721 0.000000 13 C 2.561550 1.547428 0.000000 14 H 4.622122 4.523795 3.714497 0.000000 15 H 3.648949 3.998534 4.190510 2.722106 0.000000 16 H 1.088027 2.238488 3.535170 5.287743 3.743918 17 H 2.114739 3.486785 3.976635 5.086035 4.355809 18 H 3.404319 3.968683 3.489878 4.670688 5.327481 19 H 3.945378 3.534504 2.236469 4.033295 5.445908 20 H 3.068493 2.184519 1.102793 2.808375 3.535498 21 H 3.454356 2.175801 1.097316 4.466086 5.136260 22 H 2.156871 1.097530 2.178245 4.570016 3.692186 23 H 2.124172 1.103112 2.181283 5.569260 5.068346 16 17 18 19 20 16 H 0.000000 17 H 2.446662 0.000000 18 H 4.306169 2.505086 0.000000 19 H 5.032726 4.304449 2.444984 0.000000 20 H 3.934966 4.431044 4.006575 2.666882 0.000000 21 H 4.369913 4.937666 4.218495 2.486263 1.747073 22 H 2.488902 4.235889 4.946225 4.370909 2.371046 23 H 2.671124 3.968127 4.387067 3.928333 3.043410 21 22 23 21 H 0.000000 22 H 2.650641 0.000000 23 H 2.364083 1.749359 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): 1.1476157 0.6440783 0.5322990 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 766.3754931466 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= -0.000009 0.000035 0.000175 Rot= 1.000000 -0.000100 0.000058 0.000030 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) = -612.710553302 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= 2.28D-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= 1.50D-01 1.37D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.18D-03 8.33D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.31D-05 5.93D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.57D-08 3.31D-05. 47 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.02D-11 9.03D-07. 14 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.21D-14 2.47D-08. InvSVY: IOpt=1 It= 1 EMax= 8.33D-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 -0.000458056 -0.000121872 -0.000188670 2 6 -0.000316612 -0.000121717 -0.000183612 3 6 -0.000071848 -0.000049254 -0.000073315 4 8 -0.000060414 -0.000004002 0.000016004 5 6 -0.000231812 -0.000048109 -0.000026289 6 8 0.000123817 -0.000035217 -0.000057961 7 8 -0.000218482 -0.000028347 0.000107404 8 6 -0.000189962 -0.000046393 -0.000360402 9 6 0.000468681 0.000097232 0.000175947 10 6 0.000461308 0.000078451 0.000002354 11 6 0.000172334 0.000044713 -0.000155564 12 6 0.001099625 -0.000065978 0.000853982 13 6 -0.000376139 0.000323658 -0.000612148 14 1 -0.000054847 -0.000012701 -0.000018917 15 1 -0.000030579 -0.000014159 -0.000019759 16 1 -0.000013122 -0.000021569 -0.000047217 17 1 -0.000028272 -0.000039479 -0.000109237 18 1 0.000100688 0.000029510 0.000023063 19 1 0.000080338 0.000036209 0.000022317 20 1 0.000035490 0.000216624 0.000309979 21 1 -0.000352112 0.000129142 -0.000131632 22 1 0.000211081 -0.000133928 0.000456953 23 1 -0.000351103 -0.000212814 0.000016720 ------------------------------------------------------------------- Cartesian Forces: Max 0.001099625 RMS 0.000258589 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000640 at pt 47 Maximum DWI gradient std dev = 0.142879576 at pt 47 Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27495 NET REACTION COORDINATE UP TO THIS POINT = 13.46892 # OF POINTS ALONG THE PATH = 74 # 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 -0.962197 -0.681825 -1.531659 2 6 0 -0.942757 0.654142 -1.529942 3 6 0 -1.667455 1.127276 -0.317401 4 8 0 -2.083575 -0.000189 0.388256 5 6 0 -1.684864 -1.138463 -0.313887 6 8 0 -1.911177 2.242859 0.047243 7 8 0 -1.936922 -2.248495 0.060748 8 6 0 1.092489 0.731492 1.383505 9 6 0 1.220001 -0.725129 1.488004 10 6 0 1.966129 -1.420184 0.611900 11 6 0 1.862595 1.433897 0.534278 12 6 0 2.950059 0.763002 -0.273809 13 6 0 2.687283 -0.738578 -0.528776 14 1 0 -0.548869 -1.379545 -2.247865 15 1 0 -0.513023 1.342346 -2.245572 16 1 0 1.775053 2.516850 0.477704 17 1 0 0.359670 1.234249 2.009559 18 1 0 0.675625 -1.237742 2.277149 19 1 0 2.024690 -2.504620 0.676826 20 1 0 2.085276 -0.863618 -1.444387 21 1 0 3.636669 -1.247883 -0.735968 22 1 0 3.097759 1.281452 -1.229598 23 1 0 3.899326 0.883919 0.275292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336109 0.000000 3 C 2.290121 1.489730 0.000000 4 O 2.325551 2.325747 1.393659 0.000000 5 C 1.487863 2.289748 2.265809 1.395580 0.000000 6 O 3.456483 2.439134 1.198704 2.275363 3.408075 7 O 2.437274 3.456003 3.407556 2.276763 1.198355 8 C 3.836324 3.554769 3.266040 3.407823 3.753873 9 C 3.725886 3.960796 3.876635 3.556488 3.443240 10 C 3.703392 4.165565 4.533882 4.297268 3.777062 11 C 4.089477 3.569177 3.644259 4.201212 4.463282 12 C 4.356083 4.091911 4.632065 5.134030 5.009959 13 C 3.785195 4.014872 4.742345 4.913986 4.395652 14 H 1.081945 2.192360 3.355902 3.347698 2.255854 15 H 2.192875 1.081861 2.257612 3.347549 3.355449 16 H 4.664933 3.858343 3.796573 4.607873 5.094993 17 H 4.237794 3.815876 3.087948 3.181495 3.899780 18 H 4.183124 4.548882 4.220785 3.565480 3.506456 19 H 4.137811 4.863470 5.273622 4.820093 4.075376 20 H 3.054138 3.388200 4.395082 4.635020 3.945571 21 H 4.701395 5.021876 5.826689 5.961696 5.339367 22 H 4.519839 4.099938 4.854187 5.577300 5.437647 23 H 5.417660 5.172759 5.603531 6.048927 5.968278 6 7 8 9 10 6 O 0.000000 7 O 4.491448 0.000000 8 C 3.618264 4.450543 0.000000 9 C 4.548519 3.784688 1.465921 0.000000 10 C 5.363789 4.027862 2.447107 1.344383 0.000000 11 C 3.890113 5.312303 1.344478 2.446203 2.857013 12 C 5.091627 5.750097 2.489629 2.882988 2.553214 13 C 5.510590 4.900067 2.891591 2.494093 1.511883 14 H 4.499469 2.830452 4.509698 4.184958 3.808558 15 H 2.832448 4.498971 4.015098 4.606237 4.684327 16 H 3.721379 6.054842 2.115152 3.440816 3.943951 17 H 3.166185 4.604531 1.087075 2.202579 3.402966 18 H 4.876332 3.572038 2.202330 1.087138 2.114649 19 H 6.198870 4.017402 3.441049 2.114739 1.087955 20 H 5.277007 4.512360 3.395140 3.060522 2.133606 21 H 6.601311 5.718469 3.857842 3.325598 2.153401 22 H 5.257763 6.282796 3.339442 3.864932 3.459846 23 H 5.971656 6.627204 3.021541 3.352385 3.026458 11 12 13 14 15 11 C 0.000000 12 C 1.511848 0.000000 13 C 2.555356 1.545575 0.000000 14 H 4.633674 4.553010 3.720051 0.000000 15 H 3.657802 4.026962 4.185642 2.722129 0.000000 16 H 1.087957 2.240846 3.527460 5.292563 3.745796 17 H 2.115442 3.485105 3.969002 5.077698 4.345046 18 H 3.403549 3.960229 3.488431 4.689909 5.340857 19 H 3.944428 3.526666 2.238618 4.054974 5.457064 20 H 3.040276 2.182657 1.102901 2.801870 3.501333 21 H 3.457283 2.174554 1.097111 4.452178 5.119389 22 H 2.158733 1.097332 2.177191 4.627706 3.751488 23 H 2.125517 1.103287 2.179007 5.592498 5.102327 16 17 18 19 20 16 H 0.000000 17 H 2.448459 0.000000 18 H 4.306240 2.506426 0.000000 19 H 5.031613 4.304371 2.446628 0.000000 20 H 3.901055 4.394144 3.997113 2.682555 0.000000 21 H 4.371708 4.943442 4.224542 2.484724 1.748238 22 H 2.488100 4.241638 4.950792 4.372673 2.381718 23 H 2.687000 3.957218 4.347542 3.893288 3.049911 21 22 23 21 H 0.000000 22 H 2.632799 0.000000 23 H 2.374072 1.750782 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): 1.1488474 0.6423009 0.5311922 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 766.1861153219 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= 0.000023 0.000044 0.000180 Rot= 1.000000 -0.000099 0.000065 0.000022 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) = -612.710737093 A.U. after 11 cycles NFock= 11 Conv=0.42D-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= 2.28D-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= 1.52D-01 1.35D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.21D-03 8.33D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.33D-05 5.80D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.61D-08 3.22D-05. 46 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.07D-11 9.13D-07. 14 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.29D-14 2.57D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-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 -0.000468579 -0.000123953 -0.000189974 2 6 -0.000350856 -0.000123548 -0.000199024 3 6 -0.000081748 -0.000047533 -0.000076693 4 8 -0.000058686 -0.000005343 0.000019007 5 6 -0.000238598 -0.000049686 -0.000023632 6 8 0.000127976 -0.000037923 -0.000057521 7 8 -0.000235945 -0.000026698 0.000108530 8 6 -0.000102360 -0.000031417 -0.000273097 9 6 0.000366795 0.000079722 0.000102803 10 6 0.000369436 0.000078882 -0.000032050 11 6 0.000231477 0.000042426 -0.000058713 12 6 0.000954187 -0.000021263 0.000702396 13 6 -0.000165558 0.000287266 -0.000453441 14 1 -0.000056941 -0.000011638 -0.000018265 15 1 -0.000035914 -0.000013866 -0.000021924 16 1 0.000001121 -0.000017706 -0.000031624 17 1 -0.000010351 -0.000036115 -0.000092738 18 1 0.000076563 0.000023248 0.000010609 19 1 0.000062770 0.000031536 0.000010173 20 1 0.000066962 0.000179128 0.000274172 21 1 -0.000278460 0.000118996 -0.000077986 22 1 0.000145676 -0.000134509 0.000407708 23 1 -0.000318972 -0.000160010 -0.000028716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000954187 RMS 0.000220296 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 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 15 Maximum DWI gradient std dev = 0.158164475 at pt 70 Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27467 NET REACTION COORDINATE UP TO THIS POINT = 13.74359 # OF POINTS ALONG THE PATH = 75 # 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 -0.973086 -0.684657 -1.536041 2 6 0 -0.951113 0.651249 -1.534808 3 6 0 -1.669474 1.126101 -0.319161 4 8 0 -2.084617 -0.000274 0.388709 5 6 0 -1.690382 -1.139548 -0.314390 6 8 0 -1.909040 2.242312 0.046315 7 8 0 -1.941199 -2.249022 0.062622 8 6 0 1.091529 0.731346 1.378006 9 6 0 1.227498 -0.724102 1.488950 10 6 0 1.973614 -1.418264 0.611789 11 6 0 1.867305 1.434876 0.534534 12 6 0 2.965106 0.761273 -0.257321 13 6 0 2.683874 -0.731618 -0.532835 14 1 0 -0.564040 -1.383400 -2.253728 15 1 0 -0.523149 1.338463 -2.252451 16 1 0 1.776016 2.517185 0.473076 17 1 0 0.349997 1.231915 1.995491 18 1 0 0.688975 -1.236278 2.282387 19 1 0 2.038552 -2.502118 0.679181 20 1 0 2.064811 -0.834526 -1.439846 21 1 0 3.624159 -1.247467 -0.762894 22 1 0 3.141394 1.287553 -1.203678 23 1 0 3.903264 0.860260 0.314934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336087 0.000000 3 C 2.290109 1.489740 0.000000 4 O 2.325628 2.325776 1.393608 0.000000 5 C 1.487908 2.289736 2.265751 1.395606 0.000000 6 O 3.456444 2.439069 1.198704 2.275358 3.408064 7 O 2.437253 3.455954 3.407498 2.276789 1.198323 8 C 3.841792 3.558551 3.264866 3.406154 3.755460 9 C 3.740949 3.972537 3.883937 3.564346 3.455237 10 C 3.719461 4.176696 4.540105 4.304614 3.789507 11 C 4.104573 3.583256 3.651431 4.206971 4.472747 12 C 4.385795 4.120783 4.649329 5.147525 5.028911 13 C 3.792358 4.016142 4.737976 4.911478 4.398664 14 H 1.081959 2.192366 3.355910 3.347785 2.255912 15 H 2.192875 1.081863 2.257602 3.347555 3.355451 16 H 4.673960 3.866594 3.799231 4.609686 5.099776 17 H 4.230309 3.806977 3.073609 3.166605 3.888771 18 H 4.200848 4.563291 4.232160 3.578623 3.523344 19 H 4.156962 4.876839 5.283003 4.831575 4.092521 20 H 3.043112 3.363382 4.364044 4.610569 3.932068 21 H 4.695654 5.013391 5.818357 5.955821 5.334524 22 H 4.574825 4.154894 4.894169 5.612966 5.479755 23 H 5.439822 5.199058 5.614994 6.049849 5.973622 6 7 8 9 10 6 O 0.000000 7 O 4.491479 0.000000 8 C 3.613840 4.450873 0.000000 9 C 4.551778 3.794791 1.465989 0.000000 10 C 5.366058 4.039493 2.446627 1.344605 0.000000 11 C 3.892441 5.319634 1.344704 2.445700 2.856165 12 C 5.103231 5.765073 2.487062 2.876644 2.547310 13 C 5.502230 4.903915 2.885678 2.491727 1.511991 14 H 4.499445 2.830432 4.516918 4.201419 3.827805 15 H 2.832306 4.498941 4.019452 4.617036 4.694384 16 H 3.719854 6.058291 2.115808 3.440758 3.942848 17 H 3.150149 4.593744 1.087073 2.202860 3.402089 18 H 4.883677 3.587594 2.202612 1.087140 2.115257 19 H 6.204322 4.035173 3.441002 2.115390 1.087887 20 H 5.240906 4.506253 3.367420 3.048136 2.135011 21 H 6.591636 5.714700 3.861783 3.329970 2.154814 22 H 5.289701 6.320097 3.343113 3.867816 3.461369 23 H 5.980393 6.624880 3.008752 3.323889 3.000557 11 12 13 14 15 11 C 0.000000 12 C 1.511933 0.000000 13 C 2.549462 1.543931 0.000000 14 H 4.650647 4.586952 3.732993 0.000000 15 H 3.672989 4.059755 4.186563 2.722171 0.000000 16 H 1.087890 2.242910 3.520055 5.303384 3.755534 17 H 2.116084 3.483598 3.961675 5.072593 4.338057 18 H 3.402722 3.952353 3.487088 4.708294 5.353811 19 H 3.943370 3.519269 2.240556 4.077617 5.468714 20 H 3.014526 2.180704 1.102949 2.806158 3.475593 21 H 3.459020 2.173705 1.096888 4.447704 5.109401 22 H 2.160182 1.097105 2.176328 4.686879 3.812006 23 H 2.126861 1.103365 2.177085 5.620394 5.139384 16 17 18 19 20 16 H 0.000000 17 H 2.450142 0.000000 18 H 4.306246 2.507826 0.000000 19 H 5.030389 4.304287 2.448260 0.000000 20 H 3.869967 4.360310 3.988652 2.696632 0.000000 21 H 4.372169 4.947338 4.229559 2.483521 1.749385 22 H 2.487520 4.246136 4.953456 4.372988 2.391240 23 H 2.701036 3.948177 4.312539 3.862047 3.054744 21 22 23 21 H 0.000000 22 H 2.617953 0.000000 23 H 2.383721 1.751915 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): 1.1500015 0.6398789 0.5296452 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 765.8505081755 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= 0.000075 0.000062 0.000170 Rot= 1.000000 -0.000092 0.000071 0.000014 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) = -612.710880535 A.U. after 11 cycles NFock= 11 Conv=0.47D-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= 2.28D-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= 1.54D-01 1.33D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.24D-03 8.30D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.36D-05 5.72D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.67D-08 3.13D-05. 46 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.14D-11 9.24D-07. 14 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.38D-14 2.64D-08. InvSVY: IOpt=1 It= 1 EMax= 7.49D-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 -0.000459424 -0.000122249 -0.000178515 2 6 -0.000369668 -0.000120855 -0.000205498 3 6 -0.000089396 -0.000041637 -0.000076974 4 8 -0.000051684 -0.000006203 0.000020609 5 6 -0.000234951 -0.000049470 -0.000019324 6 8 0.000121261 -0.000042633 -0.000058251 7 8 -0.000247536 -0.000022834 0.000103466 8 6 -0.000012622 -0.000008487 -0.000181112 9 6 0.000247846 0.000054967 0.000024016 10 6 0.000278171 0.000073253 -0.000052320 11 6 0.000273234 0.000041634 0.000045111 12 6 0.000774912 0.000023919 0.000531956 13 6 0.000027612 0.000237799 -0.000283249 14 1 -0.000057007 -0.000009391 -0.000015272 15 1 -0.000038413 -0.000014197 -0.000022615 16 1 0.000014531 -0.000009163 -0.000012756 17 1 0.000006026 -0.000028687 -0.000071505 18 1 0.000045850 0.000012878 0.000001070 19 1 0.000043516 0.000023060 0.000000771 20 1 0.000083684 0.000132642 0.000215824 21 1 -0.000188186 0.000096103 -0.000034993 22 1 0.000085395 -0.000112754 0.000319931 23 1 -0.000253152 -0.000107696 -0.000050370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774912 RMS 0.000180123 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000467 at pt 11 Maximum DWI gradient std dev = 0.168563993 at pt 69 Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27401 NET REACTION COORDINATE UP TO THIS POINT = 14.01760 # OF POINTS ALONG THE PATH = 76 # 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 -0.986549 -0.688220 -1.541277 2 6 0 -0.962108 0.647623 -1.541106 3 6 0 -1.672220 1.124651 -0.321453 4 8 0 -2.085825 -0.000385 0.389391 5 6 0 -1.697280 -1.140894 -0.314854 6 8 0 -1.906568 2.241618 0.045068 7 8 0 -1.946919 -2.249652 0.064942 8 6 0 1.092484 0.731472 1.373791 9 6 0 1.233633 -0.723285 1.488205 10 6 0 1.980887 -1.416141 0.610757 11 6 0 1.874848 1.436358 0.537310 12 6 0 2.980748 0.760864 -0.241616 13 6 0 2.685075 -0.724571 -0.534772 14 1 0 -0.582793 -1.388237 -2.260745 15 1 0 -0.536818 1.333566 -2.261564 16 1 0 1.781786 2.518315 0.473334 17 1 0 0.343654 1.230142 1.983936 18 1 0 0.697967 -1.235633 2.283460 19 1 0 2.050216 -2.499619 0.678895 20 1 0 2.054390 -0.808719 -1.435687 21 1 0 3.618057 -1.245470 -0.781501 22 1 0 3.179485 1.293669 -1.179561 23 1 0 3.909403 0.842058 0.348569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336066 0.000000 3 C 2.290113 1.489755 0.000000 4 O 2.325727 2.325828 1.393584 0.000000 5 C 1.488008 2.289752 2.265694 1.395596 0.000000 6 O 3.456425 2.439011 1.198696 2.275362 3.408040 7 O 2.437278 3.455929 3.407445 2.276788 1.198294 8 C 3.851691 3.567213 3.266807 3.406803 3.760327 9 C 3.756089 3.984645 3.890207 3.570543 3.466363 10 C 3.737217 4.189374 4.546408 4.311787 3.802818 11 C 4.125766 3.604197 3.662830 4.215808 4.486481 12 C 4.419096 4.153024 4.667850 5.162154 5.050346 13 C 3.807256 4.024620 4.738264 4.913248 4.407576 14 H 1.081978 2.192369 3.355937 3.347904 2.256048 15 H 2.192872 1.081873 2.257613 3.347598 3.355489 16 H 4.690864 3.884123 3.808430 4.616201 5.110279 17 H 4.228082 3.803980 3.064261 3.155810 3.882223 18 H 4.214958 4.574911 4.239611 3.586479 3.535169 19 H 4.175197 4.889543 5.290799 4.841158 4.108211 20 H 3.045156 3.351314 4.343623 4.596269 3.929585 21 H 4.700019 5.013852 5.815165 5.954451 5.336806 22 H 4.627587 4.207242 4.929904 5.644438 5.518846 23 H 5.466590 5.228795 5.628792 6.054266 5.983905 6 7 8 9 10 6 O 0.000000 7 O 4.491495 0.000000 8 C 3.611144 4.454005 0.000000 9 C 4.553478 3.804128 1.466060 0.000000 10 C 5.367635 4.052199 2.446165 1.344750 0.000000 11 C 3.897416 5.330638 1.344864 2.445285 2.855414 12 C 5.114751 5.782654 2.485145 2.871827 2.542757 13 C 5.497061 4.913339 2.880802 2.489804 1.512081 14 H 4.499444 2.830494 4.528749 4.218553 3.849513 15 H 2.832194 4.498940 4.029014 4.628812 4.706374 16 H 3.723430 6.066592 2.116311 3.440699 3.941887 17 H 3.137801 4.586745 1.087057 2.203109 3.401318 18 H 4.887257 3.597983 2.202872 1.087138 2.115751 19 H 6.207834 4.051729 3.440942 2.115928 1.087830 20 H 5.214056 4.509839 3.345238 3.038105 2.135953 21 H 6.585171 5.717850 3.864208 3.333124 2.155884 22 H 5.316602 6.354835 3.345332 3.869292 3.461928 23 H 5.989691 6.628395 2.999724 3.302849 2.981171 11 12 13 14 15 11 C 0.000000 12 C 1.511963 0.000000 13 C 2.544689 1.542686 0.000000 14 H 4.674125 4.625401 3.754783 0.000000 15 H 3.695997 4.096516 4.195037 2.722191 0.000000 16 H 1.087835 2.244392 3.514046 5.322365 3.776139 17 H 2.116555 3.482465 3.955634 5.072625 4.337072 18 H 3.402003 3.946277 3.486003 4.723710 5.364953 19 H 3.942425 3.513400 2.242060 4.099925 5.480178 20 H 2.994215 2.178884 1.102947 2.823348 3.462054 21 H 3.459803 2.173250 1.096661 4.455971 5.109305 22 H 2.161038 1.096867 2.175657 4.745135 3.870818 23 H 2.127964 1.103318 2.175682 5.653543 5.179117 16 17 18 19 20 16 H 0.000000 17 H 2.451435 0.000000 18 H 4.306199 2.509043 0.000000 19 H 5.029311 4.304253 2.449667 0.000000 20 H 3.845494 4.333288 3.981733 2.707511 0.000000 21 H 4.371793 4.949546 4.233321 2.482694 1.750361 22 H 2.487043 4.248963 4.954576 4.372430 2.398223 23 H 2.711486 3.942030 4.286482 3.838293 3.057729 21 22 23 21 H 0.000000 22 H 2.607302 0.000000 23 H 2.391592 1.752688 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): 1.1509259 0.6367134 0.5275758 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 765.3233661013 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= 0.000150 0.000083 0.000143 Rot= 1.000000 -0.000081 0.000071 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) = -612.710990805 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= 2.28D-01 1.49D-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= 1.56D-01 1.28D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.28D-03 8.24D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.38D-05 5.64D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.75D-08 3.03D-05. 46 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.24D-11 9.37D-07. 14 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.49D-14 2.71D-08. InvSVY: IOpt=1 It= 1 EMax= 7.77D-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 -0.000427860 -0.000117628 -0.000154846 2 6 -0.000362231 -0.000113293 -0.000195951 3 6 -0.000090650 -0.000032862 -0.000074168 4 8 -0.000040856 -0.000005825 0.000018552 5 6 -0.000219970 -0.000047271 -0.000013684 6 8 0.000105251 -0.000048347 -0.000064415 7 8 -0.000248778 -0.000017598 0.000095409 8 6 0.000062777 0.000017187 -0.000105817 9 6 0.000149131 0.000028891 -0.000040892 10 6 0.000199125 0.000065682 -0.000062384 11 6 0.000278696 0.000039250 0.000128307 12 6 0.000585334 0.000047197 0.000391811 13 6 0.000148159 0.000196967 -0.000129076 14 1 -0.000054881 -0.000006573 -0.000010072 15 1 -0.000039417 -0.000015247 -0.000020542 16 1 0.000022204 0.000001218 0.000004750 17 1 0.000013400 -0.000016931 -0.000047152 18 1 0.000018508 0.000002139 -0.000004348 19 1 0.000026318 0.000012449 -0.000005524 20 1 0.000069523 0.000084122 0.000130960 21 1 -0.000091275 0.000060091 -0.000013996 22 1 0.000051887 -0.000070789 0.000208497 23 1 -0.000154397 -0.000062831 -0.000035421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000585334 RMS 0.000144991 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000200 at pt 9 Maximum DWI gradient std dev = 0.146612430 at pt 92 Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27349 NET REACTION COORDINATE UP TO THIS POINT = 14.29109 # OF POINTS ALONG THE PATH = 77 # 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 -1.001463 -0.692331 -1.546786 2 6 0 -0.974797 0.643447 -1.548268 3 6 0 -1.675487 1.123023 -0.324145 4 8 0 -2.087082 -0.000484 0.390282 5 6 0 -1.705036 -1.142407 -0.315131 6 8 0 -1.904099 2.240826 0.043384 7 8 0 -1.953786 -2.250322 0.067619 8 6 0 1.095364 0.731924 1.371270 9 6 0 1.237980 -0.722771 1.485735 10 6 0 1.987325 -1.413985 0.608666 11 6 0 1.884694 1.438313 0.542494 12 6 0 2.996169 0.761806 -0.227560 13 6 0 2.690413 -0.717904 -0.534900 14 1 0 -0.603579 -1.393827 -2.268110 15 1 0 -0.552852 1.327874 -2.272149 16 1 0 1.791993 2.520285 0.478765 17 1 0 0.341202 1.229165 1.975956 18 1 0 0.701967 -1.235999 2.280202 19 1 0 2.058544 -2.497376 0.675691 20 1 0 2.053673 -0.787650 -1.432823 21 1 0 3.618464 -1.242391 -0.791702 22 1 0 3.210746 1.299929 -1.158745 23 1 0 3.917732 0.829842 0.375130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336045 0.000000 3 C 2.290124 1.489777 0.000000 4 O 2.325823 2.325898 1.393587 0.000000 5 C 1.488139 2.289793 2.265641 1.395549 0.000000 6 O 3.456415 2.438971 1.198677 2.275366 3.407995 7 O 2.437326 3.455924 3.407402 2.276764 1.198269 8 C 3.865260 3.580097 3.271850 3.409797 3.768197 9 C 3.769909 3.996011 3.894985 3.574598 3.475710 10 C 3.754944 4.202328 4.552223 4.318156 3.815847 11 C 4.151462 3.630397 3.677684 4.227092 4.503532 12 C 4.453754 4.186508 4.686595 5.177089 5.072970 13 C 3.828122 4.039054 4.742838 4.918853 4.421366 14 H 1.081996 2.192365 3.355967 3.348019 2.256224 15 H 2.192859 1.081888 2.257652 3.347676 3.355553 16 H 4.714568 3.909797 3.823666 4.627021 5.125895 17 H 4.231383 3.807239 3.060844 3.150073 3.880790 18 H 4.224107 4.582688 4.242628 3.588465 3.540929 19 H 4.190613 4.900196 5.296220 4.847901 4.120947 20 H 3.058746 3.351567 4.334336 4.592297 3.937383 21 H 4.713432 5.022631 5.817190 5.957572 5.345724 22 H 4.675722 4.254582 4.960154 5.670762 5.553522 23 H 5.496294 5.260327 5.644381 6.061968 5.998479 6 7 8 9 10 6 O 0.000000 7 O 4.491489 0.000000 8 C 3.610657 4.459889 0.000000 9 C 4.553674 3.812064 1.466144 0.000000 10 C 5.368461 4.065039 2.445830 1.344822 0.000000 11 C 3.904880 5.344667 1.344953 2.445041 2.854911 12 C 5.125772 5.801905 2.483991 2.868898 2.539903 13 C 5.495275 4.927466 2.877442 2.488484 1.512152 14 H 4.499451 2.830595 4.544261 4.234738 3.871566 15 H 2.832145 4.498957 4.043053 4.640465 4.719045 16 H 3.732124 6.079358 2.116623 3.440688 3.941258 17 H 3.130442 4.584272 1.087038 2.203311 3.400801 18 H 4.887049 3.602415 2.203097 1.087148 2.116095 19 H 6.209100 4.065658 3.440919 2.116298 1.087796 20 H 5.197579 4.522219 3.330226 3.031096 2.136439 21 H 6.582467 5.727505 3.865540 3.335180 2.156638 22 H 5.337794 6.385972 3.346408 3.869935 3.462056 23 H 5.999554 6.637522 2.994603 3.290156 2.969136 11 12 13 14 15 11 C 0.000000 12 C 1.511959 0.000000 13 C 2.541503 1.541910 0.000000 14 H 4.702341 4.665703 3.783025 0.000000 15 H 3.725056 4.134771 4.209752 2.722177 0.000000 16 H 1.087804 2.245258 3.510064 5.348305 3.806268 17 H 2.116819 3.481774 3.951489 5.077873 4.342289 18 H 3.401531 3.942519 3.485275 4.734606 5.373259 19 H 3.941778 3.509597 2.243058 4.119549 5.490145 20 H 2.980830 2.177561 1.102982 2.850639 3.460330 21 H 3.460088 2.173088 1.096499 4.475306 5.118385 22 H 2.161430 1.096689 2.175220 4.799593 3.924936 23 H 2.128730 1.103242 2.174853 5.689787 5.219410 16 17 18 19 20 16 H 0.000000 17 H 2.452216 0.000000 18 H 4.306158 2.509930 0.000000 19 H 5.028594 4.304307 2.450679 0.000000 20 H 3.829502 4.315075 3.976768 2.714594 0.000000 21 H 4.371249 4.950652 4.235869 2.482253 1.751112 22 H 2.486678 4.250369 4.954923 4.371756 2.402483 23 H 2.717923 3.938739 4.270614 3.823257 3.059361 21 22 23 21 H 0.000000 22 H 2.600836 0.000000 23 H 2.396916 1.753163 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): 1.1515695 0.6330474 0.5251379 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 764.6432027451 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= 0.000222 0.000096 0.000110 Rot= 1.000000 -0.000072 0.000062 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) = -612.711080489 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= 2.28D-01 1.50D-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= 1.59D-01 1.22D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.33D-03 8.14D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.41D-05 5.56D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.84D-08 3.04D-05. 46 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.34D-11 9.50D-07. 14 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.61D-14 2.77D-08. InvSVY: IOpt=1 It= 1 EMax= 7.77D-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 -0.000381318 -0.000110428 -0.000126734 2 6 -0.000331875 -0.000103453 -0.000173631 3 6 -0.000085683 -0.000025689 -0.000069438 4 8 -0.000031079 -0.000004011 0.000014878 5 6 -0.000197636 -0.000042994 -0.000006958 6 8 0.000084997 -0.000049923 -0.000073031 7 8 -0.000237886 -0.000012724 0.000089522 8 6 0.000105492 0.000031721 -0.000059808 9 6 0.000089455 0.000012331 -0.000077065 10 6 0.000142801 0.000057928 -0.000071169 11 6 0.000259106 0.000035631 0.000169492 12 6 0.000440283 0.000049172 0.000305506 13 6 0.000186814 0.000167441 -0.000035438 14 1 -0.000050534 -0.000004545 -0.000004982 15 1 -0.000038406 -0.000016243 -0.000016377 16 1 0.000023960 0.000004598 0.000015742 17 1 0.000012211 -0.000006632 -0.000027064 18 1 0.000004900 -0.000001715 -0.000010246 19 1 0.000014984 0.000006065 -0.000009915 20 1 0.000045833 0.000051439 0.000062837 21 1 -0.000026187 0.000030208 -0.000007746 22 1 0.000040408 -0.000033866 0.000120869 23 1 -0.000070641 -0.000034312 -0.000009245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440283 RMS 0.000120978 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000062 at pt 9 Maximum DWI gradient std dev = 0.093104594 at pt 138 Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27420 NET REACTION COORDINATE UP TO THIS POINT = 14.56529 # OF POINTS ALONG THE PATH = 78 # 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 -1.016629 -0.696753 -1.552023 2 6 0 -0.987969 0.638960 -1.555591 3 6 0 -1.678982 1.121328 -0.327047 4 8 0 -2.088335 -0.000516 0.391306 5 6 0 -1.713060 -1.143975 -0.315118 6 8 0 -1.901885 2.240014 0.041219 7 8 0 -1.961258 -2.250960 0.070609 8 6 0 1.099519 0.732585 1.370035 9 6 0 1.241008 -0.722504 1.482041 10 6 0 1.992767 -1.411877 0.605547 11 6 0 1.895837 1.440531 0.549240 12 6 0 3.011135 0.763542 -0.214822 13 6 0 2.697953 -0.711585 -0.534225 14 1 0 -0.624735 -1.399872 -2.275067 15 1 0 -0.569633 1.321703 -2.283167 16 1 0 1.804938 2.522772 0.487731 17 1 0 0.341511 1.228755 1.970762 18 1 0 0.702601 -1.237129 2.274007 19 1 0 2.063981 -2.495407 0.670069 20 1 0 2.058689 -0.769791 -1.431312 21 1 0 3.622692 -1.238835 -0.796913 22 1 0 3.237358 1.306355 -1.140407 23 1 0 3.927395 0.821284 0.396912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336025 0.000000 3 C 2.290130 1.489797 0.000000 4 O 2.325904 2.325971 1.393605 0.000000 5 C 1.488274 2.289844 2.265590 1.395480 0.000000 6 O 3.456400 2.438938 1.198651 2.275368 3.407934 7 O 2.437379 3.455930 3.407365 2.276729 1.198250 8 C 3.880660 3.595227 3.278914 3.414347 3.777806 9 C 3.781949 4.006137 3.898571 3.577079 3.483380 10 C 3.771336 4.214408 4.557258 4.323567 3.827865 11 C 4.179205 3.659121 3.694469 4.239716 4.522270 12 C 4.488146 4.219717 4.705082 5.191895 5.095753 13 C 3.851527 4.056252 4.749743 4.926539 4.437568 14 H 1.082011 2.192355 3.355989 3.348114 2.256399 15 H 2.192839 1.081901 2.257700 3.347765 3.355624 16 H 4.742065 3.940081 3.842604 4.640458 5.144503 17 H 4.238178 3.814517 3.061677 3.148006 3.882829 18 H 4.229216 4.587325 4.242610 3.586516 3.542268 19 H 4.202738 4.908382 5.299508 4.852207 4.130739 20 H 3.078553 3.358891 4.331964 4.594729 3.951202 21 H 4.731527 5.035861 5.822275 5.963315 5.358300 22 H 4.719987 4.297811 4.986600 5.693598 5.584967 23 H 5.526859 5.292099 5.660884 6.071606 6.015311 6 7 8 9 10 6 O 0.000000 7 O 4.491463 0.000000 8 C 3.611996 4.467483 0.000000 9 C 4.553049 3.818747 1.466237 0.000000 10 C 5.368714 4.077319 2.445619 1.344849 0.000000 11 C 3.914071 5.360352 1.344996 2.444921 2.854610 12 C 5.136466 5.821802 2.483345 2.867233 2.538213 13 C 5.495597 4.944062 2.875209 2.487597 1.512209 14 H 4.499451 2.830696 4.561490 4.249198 3.892223 15 H 2.832130 4.498978 4.059435 4.651236 4.731070 16 H 3.744310 6.094812 2.116800 3.440710 3.940891 17 H 3.127076 4.584948 1.087030 2.203487 3.400500 18 H 4.884589 3.602632 2.203289 1.087166 2.116323 19 H 6.208684 4.076966 3.440941 2.116546 1.087783 20 H 5.187814 4.539780 3.320344 3.026296 2.136683 21 H 6.582234 5.740861 3.866337 3.336562 2.157195 22 H 5.355350 6.414566 3.346922 3.870261 3.462102 23 H 6.009977 6.649917 2.991942 3.282904 2.961979 11 12 13 14 15 11 C 0.000000 12 C 1.511951 0.000000 13 C 2.539467 1.541461 0.000000 14 H 4.732641 4.705796 3.813729 0.000000 15 H 3.757020 4.172708 4.227314 2.722145 0.000000 16 H 1.087792 2.245748 3.507554 5.378057 3.841748 17 H 2.116956 3.481392 3.948760 5.086293 4.351407 18 H 3.401249 3.940340 3.484795 4.741558 5.379037 19 H 3.941381 3.507261 2.243717 4.135604 5.497987 20 H 2.972311 2.176720 1.103092 2.882654 3.465268 21 H 3.460225 2.173096 1.096421 4.500168 5.132338 22 H 2.161617 1.096600 2.174971 4.850452 3.974835 23 H 2.129295 1.103216 2.174450 5.726683 5.258946 16 17 18 19 20 16 H 0.000000 17 H 2.452647 0.000000 18 H 4.306133 2.510563 0.000000 19 H 5.028168 4.304427 2.451374 0.000000 20 H 3.819435 4.303138 3.973257 2.719115 0.000000 21 H 4.370838 4.951280 4.237627 2.482054 1.751733 22 H 2.486429 4.251038 4.955050 4.371274 2.405050 23 H 2.721789 3.937207 4.261437 3.814101 3.060390 21 22 23 21 H 0.000000 22 H 2.597010 0.000000 23 H 2.400448 1.753510 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): 1.1520635 0.6292054 0.5225543 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 763.8938263582 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= 0.000266 0.000101 0.000088 Rot= 1.000000 -0.000069 0.000047 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) = -612.711157738 A.U. after 10 cycles NFock= 10 Conv=0.91D-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= 2.28D-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= 1.62D-01 1.14D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.37D-03 8.01D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.44D-05 5.52D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.93D-08 3.04D-05. 46 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.44D-11 9.63D-07. 14 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.72D-14 2.84D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 -0.000330845 -0.000101878 -0.000100369 2 6 -0.000290399 -0.000094252 -0.000147332 3 6 -0.000077332 -0.000021565 -0.000063991 4 8 -0.000025377 -0.000001199 0.000011817 5 6 -0.000173618 -0.000038012 0.000000417 6 8 0.000065880 -0.000046333 -0.000079543 7 8 -0.000218187 -0.000008443 0.000087447 8 6 0.000119565 0.000034101 -0.000035843 9 6 0.000056896 0.000006145 -0.000090212 10 6 0.000104758 0.000050246 -0.000082342 11 6 0.000234415 0.000031628 0.000179557 12 6 0.000354866 0.000044305 0.000253025 13 6 0.000180476 0.000145023 -0.000004889 14 1 -0.000044664 -0.000003604 -0.000001383 15 1 -0.000035039 -0.000016377 -0.000012259 16 1 0.000023332 0.000001852 0.000020357 17 1 0.000010111 -0.000001740 -0.000015823 18 1 0.000001513 -0.000000235 -0.000015985 19 1 0.000008795 0.000005496 -0.000013162 20 1 0.000035013 0.000036528 0.000034860 21 1 -0.000002517 0.000017093 -0.000005300 22 1 0.000034556 -0.000016980 0.000078615 23 1 -0.000032197 -0.000021799 0.000002338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354866 RMS 0.000104732 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000033 at pt 7 Maximum DWI gradient std dev = 0.059330860 at pt 140 Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27488 NET REACTION COORDINATE UP TO THIS POINT = 14.84017 # OF POINTS ALONG THE PATH = 79 # 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 -1.031504 -0.701405 -1.556746 2 6 0 -1.000957 0.634240 -1.562711 3 6 0 -1.682533 1.119616 -0.330066 4 8 0 -2.089625 -0.000440 0.392401 5 6 0 -1.721084 -1.145546 -0.314747 6 8 0 -1.899968 2.239231 0.038556 7 8 0 -1.968991 -2.251524 0.073997 8 6 0 1.104391 0.733330 1.369547 9 6 0 1.243248 -0.722410 1.477496 10 6 0 1.997304 -1.409800 0.601403 11 6 0 1.907713 1.442853 0.556944 12 6 0 3.025840 0.765581 -0.202707 13 6 0 2.706195 -0.705328 -0.533546 14 1 0 -0.645483 -1.406275 -2.281259 15 1 0 -0.586193 1.315159 -2.294048 16 1 0 1.819469 2.525495 0.498845 17 1 0 0.343387 1.228610 1.967211 18 1 0 0.701453 -1.238758 2.266047 19 1 0 2.067356 -2.493601 0.662459 20 1 0 2.066067 -0.753009 -1.430811 21 1 0 3.628293 -1.235073 -0.800299 22 1 0 3.261848 1.312968 -1.123094 23 1 0 3.937665 0.814008 0.416435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336008 0.000000 3 C 2.290131 1.489815 0.000000 4 O 2.325972 2.326044 1.393631 0.000000 5 C 1.488403 2.289899 2.265542 1.395403 0.000000 6 O 3.456379 2.438908 1.198623 2.275369 3.407864 7 O 2.437431 3.455942 3.407332 2.276690 1.198235 8 C 3.896627 3.611156 3.287073 3.419791 3.788183 9 C 3.792303 4.014949 3.901350 3.578647 3.489763 10 C 3.785909 4.225051 4.561445 4.328160 3.838694 11 C 4.207675 3.688788 3.712296 4.253103 4.541787 12 C 4.521892 4.252288 4.723382 5.206624 5.118423 13 C 3.875222 4.073893 4.757390 4.934991 4.454488 14 H 1.082023 2.192345 3.356003 3.348190 2.256561 15 H 2.192817 1.081912 2.257748 3.347853 3.355694 16 H 4.771413 3.972613 3.863626 4.655394 5.164686 17 H 4.246594 3.823727 3.064917 3.148037 3.886643 18 H 4.231505 4.589739 4.240887 3.582471 3.540886 19 H 4.211861 4.914195 5.301143 4.854820 4.138171 20 H 3.100559 3.368752 4.332478 4.600026 3.967644 21 H 4.750865 5.050303 5.828427 5.970046 5.372114 22 H 4.762209 4.338830 5.011306 5.714896 5.614921 23 H 5.557208 5.323469 5.677789 6.082115 6.032903 6 7 8 9 10 6 O 0.000000 7 O 4.491426 0.000000 8 C 3.614616 4.475878 0.000000 9 C 4.552106 3.824459 1.466326 0.000000 10 C 5.368515 4.088784 2.445474 1.344859 0.000000 11 C 3.924460 5.376849 1.345018 2.444851 2.854406 12 C 5.147178 5.841903 2.482940 2.866154 2.537077 13 C 5.496769 4.961572 2.873547 2.486925 1.512255 14 H 4.499443 2.830786 4.579121 4.261832 3.910764 15 H 2.832129 4.498999 4.076583 4.660803 4.741676 16 H 3.758726 6.111696 2.116911 3.440737 3.940645 17 H 3.126293 4.587231 1.087030 2.203645 3.400307 18 H 4.881139 3.600285 2.203452 1.087184 2.116489 19 H 6.207142 4.086195 3.440982 2.116733 1.087778 20 H 5.180924 4.559790 3.313009 3.022618 2.136819 21 H 6.583019 5.755619 3.866901 3.337606 2.157642 22 H 5.371382 6.442074 3.347217 3.870476 3.462142 23 H 6.020964 6.663583 2.990380 3.278157 2.957115 11 12 13 14 15 11 C 0.000000 12 C 1.511944 0.000000 13 C 2.537996 1.541169 0.000000 14 H 4.763584 4.745097 3.844421 0.000000 15 H 3.789991 4.209813 4.245180 2.722110 0.000000 16 H 1.087784 2.246064 3.505757 5.409600 3.879739 17 H 2.117044 3.481164 3.946742 5.096075 4.362332 18 H 3.401049 3.938895 3.484430 4.745554 5.382842 19 H 3.941103 3.505635 2.244206 4.148162 5.503536 20 H 2.966152 2.176125 1.103233 2.915908 3.472316 21 H 3.460317 2.173174 1.096381 4.526335 5.147510 22 H 2.161730 1.096560 2.174819 4.899272 4.022258 23 H 2.129763 1.103226 2.174250 5.763024 5.297467 16 17 18 19 20 16 H 0.000000 17 H 2.452922 0.000000 18 H 4.306107 2.511060 0.000000 19 H 5.027876 4.304568 2.451900 0.000000 20 H 3.812213 4.294298 3.970501 2.722397 0.000000 21 H 4.370525 4.951713 4.238972 2.481950 1.752279 22 H 2.486235 4.251414 4.955119 4.370925 2.406833 23 H 2.724469 3.936450 4.255347 3.807737 3.061166 21 22 23 21 H 0.000000 22 H 2.594416 0.000000 23 H 2.403099 1.753807 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): 1.1525536 0.6253651 0.5199529 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 763.1328800842 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= 0.000288 0.000102 0.000079 Rot= 1.000000 -0.000073 0.000028 0.000026 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) = -612.711225375 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=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= 2.28D-01 1.52D-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= 1.65D-01 1.09D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.41D-03 7.85D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.47D-05 5.48D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.01D-08 3.03D-05. 45 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.54D-11 9.75D-07. 14 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.88D-14 2.94D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 389 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 -0.000282240 -0.000093514 -0.000076770 2 6 -0.000246207 -0.000086501 -0.000121574 3 6 -0.000067695 -0.000018623 -0.000058098 4 8 -0.000022694 0.000001942 0.000009334 5 6 -0.000150441 -0.000033506 0.000007530 6 8 0.000050639 -0.000040408 -0.000083118 7 8 -0.000194269 -0.000003745 0.000087551 8 6 0.000119772 0.000032005 -0.000024322 9 6 0.000037071 0.000004422 -0.000093154 10 6 0.000076057 0.000043494 -0.000093134 11 6 0.000208508 0.000026206 0.000176265 12 6 0.000302201 0.000037076 0.000216263 13 6 0.000157407 0.000129485 -0.000004373 14 1 -0.000038388 -0.000003034 0.000001218 15 1 -0.000030429 -0.000015638 -0.000009068 16 1 0.000021856 -0.000001924 0.000021744 17 1 0.000008952 0.000000002 -0.000010295 18 1 0.000001241 0.000001942 -0.000019313 19 1 0.000005117 0.000007094 -0.000015389 20 1 0.000032118 0.000030228 0.000027704 21 1 0.000002435 0.000012800 -0.000004657 22 1 0.000029641 -0.000012334 0.000062319 23 1 -0.000020655 -0.000017471 0.000003338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000302201 RMS 0.000091541 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 7 Maximum DWI gradient std dev = 0.050754963 at pt 190 Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27504 NET REACTION COORDINATE UP TO THIS POINT = 15.11521 # OF POINTS ALONG THE PATH = 80 # 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 -1.045846 -0.706281 -1.560830 2 6 0 -1.013414 0.629290 -1.569459 3 6 0 -1.686031 1.117912 -0.333163 4 8 0 -2.091000 -0.000213 0.393533 5 6 0 -1.728998 -1.147096 -0.313959 6 8 0 -1.898298 2.238513 0.035384 7 8 0 -1.976811 -2.251983 0.077899 8 6 0 1.109655 0.734071 1.369490 9 6 0 1.244905 -0.722469 1.472208 10 6 0 2.000952 -1.407731 0.596153 11 6 0 1.920065 1.445193 0.565341 12 6 0 3.040427 0.767670 -0.190779 13 6 0 2.714399 -0.698926 -0.533282 14 1 0 -0.665466 -1.413044 -2.286496 15 1 0 -0.602003 1.308233 -2.304530 16 1 0 1.835064 2.528306 0.511480 17 1 0 0.346159 1.228543 1.964646 18 1 0 0.699229 -1.240788 2.256800 19 1 0 2.069063 -2.491886 0.652957 20 1 0 2.074151 -0.736059 -1.431132 21 1 0 3.634014 -1.231169 -0.803501 22 1 0 3.285613 1.319792 -1.105899 23 1 0 3.948125 0.806715 0.435090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335993 0.000000 3 C 2.290128 1.489830 0.000000 4 O 2.326030 2.326113 1.393661 0.000000 5 C 1.488523 2.289953 2.265497 1.395325 0.000000 6 O 3.456355 2.438880 1.198595 2.275368 3.407793 7 O 2.437482 3.455959 3.407304 2.276650 1.198223 8 C 3.912489 3.627095 3.295789 3.425764 3.798782 9 C 3.800937 4.022312 3.903429 3.579589 3.494968 10 C 3.798366 4.233879 4.564685 4.332001 3.848216 11 C 4.236280 3.718651 3.730730 4.267008 4.561665 12 C 4.554909 4.284102 4.741555 5.221361 5.140906 13 C 3.898121 4.090771 4.764948 4.943586 4.471323 14 H 1.082032 2.192336 3.356010 3.348252 2.256708 15 H 2.192796 1.081921 2.257792 3.347937 3.355761 16 H 4.801735 4.006294 3.885967 4.671327 5.185795 17 H 4.255609 3.833724 3.069522 3.149283 3.891270 18 H 4.231464 4.590272 4.238024 3.577174 3.537495 19 H 4.218043 4.917574 5.301302 4.856115 4.143507 20 H 3.122834 3.378812 4.333788 4.606447 3.985094 21 H 4.769711 5.064246 5.834577 5.976950 5.385965 22 H 4.803486 4.378735 5.035387 5.735737 5.644381 23 H 5.586824 5.354117 5.694802 6.092938 6.050469 6 7 8 9 10 6 O 0.000000 7 O 4.491384 0.000000 8 C 3.618144 4.484529 0.000000 9 C 4.551000 3.829225 1.466408 0.000000 10 C 5.367840 4.099262 2.445358 1.344865 0.000000 11 C 3.935747 5.393732 1.345033 2.444792 2.854237 12 C 5.158054 5.862010 2.482629 2.865299 2.536166 13 C 5.498081 4.979254 2.872146 2.486354 1.512294 14 H 4.499429 2.830867 4.596454 4.272502 3.926765 15 H 2.832136 4.499022 4.093636 4.668894 4.750347 16 H 3.774736 6.129400 2.116997 3.440759 3.940441 17 H 3.127248 4.590214 1.087033 2.203790 3.400155 18 H 4.877230 3.596014 2.203597 1.087200 2.116625 19 H 6.204677 4.093572 3.441029 2.116895 1.087776 20 H 5.174853 4.580992 3.306814 3.019473 2.136911 21 H 6.583988 5.770640 3.867357 3.338483 2.158031 22 H 5.386976 6.469317 3.347449 3.870653 3.462184 23 H 6.032452 6.677431 2.989196 3.274357 2.953166 11 12 13 14 15 11 C 0.000000 12 C 1.511941 0.000000 13 C 2.536767 1.540944 0.000000 14 H 4.794524 4.783428 3.873914 0.000000 15 H 3.823054 4.245874 4.261986 2.722076 0.000000 16 H 1.087777 2.246309 3.504253 5.442018 3.918901 17 H 2.117115 3.480997 3.945040 5.106229 4.373926 18 H 3.400878 3.937735 3.484119 4.746958 5.384835 19 H 3.940871 3.504304 2.244621 4.157155 5.506562 20 H 2.960998 2.175630 1.103373 2.948806 3.479045 21 H 3.460385 2.173278 1.096355 4.551690 5.161927 22 H 2.161826 1.096540 2.174718 4.947042 4.068219 23 H 2.130176 1.103246 2.174116 5.798240 5.334857 16 17 18 19 20 16 H 0.000000 17 H 2.453144 0.000000 18 H 4.306081 2.511496 0.000000 19 H 5.027633 4.304709 2.452346 0.000000 20 H 3.806177 4.286833 3.968124 2.725139 0.000000 21 H 4.370247 4.952052 4.240106 2.481884 1.752777 22 H 2.486064 4.251702 4.955169 4.370636 2.408307 23 H 2.726672 3.935943 4.250438 3.802513 3.061816 21 22 23 21 H 0.000000 22 H 2.592341 0.000000 23 H 2.405358 1.754086 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): 1.1531282 0.6216174 0.5173994 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 762.3912418460 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= 0.000299 0.000102 0.000076 Rot= 1.000000 -0.000081 0.000008 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) = -612.711284487 A.U. after 11 cycles NFock= 11 Conv=0.58D-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= 2.28D-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= 1.67D-01 1.19D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.45D-03 7.69D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.49D-05 5.42D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.09D-08 3.03D-05. 45 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.64D-11 9.85D-07. 14 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.97D-14 2.99D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 389 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 -0.000236675 -0.000085120 -0.000055920 2 6 -0.000202950 -0.000079336 -0.000097620 3 6 -0.000057499 -0.000015863 -0.000051959 4 8 -0.000021355 0.000005436 0.000007311 5 6 -0.000128841 -0.000029031 0.000014206 6 8 0.000039641 -0.000034416 -0.000084388 7 8 -0.000169723 0.000000757 0.000088376 8 6 0.000114187 0.000028680 -0.000019269 9 6 0.000022196 0.000003786 -0.000093147 10 6 0.000052240 0.000037860 -0.000102339 11 6 0.000181702 0.000019767 0.000168227 12 6 0.000263224 0.000028931 0.000186760 13 6 0.000130550 0.000118335 -0.000012606 14 1 -0.000032246 -0.000002821 0.000003044 15 1 -0.000025577 -0.000014731 -0.000006485 16 1 0.000019954 -0.000005555 0.000021918 17 1 0.000008072 0.000000600 -0.000007186 18 1 0.000001449 0.000003744 -0.000020912 19 1 0.000002489 0.000009334 -0.000016932 20 1 0.000031833 0.000026905 0.000027415 21 1 0.000002023 0.000011551 -0.000004878 22 1 0.000024974 -0.000012764 0.000056454 23 1 -0.000019667 -0.000016052 -0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263224 RMS 0.000079982 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 7 Maximum DWI gradient std dev = 0.054879162 at pt 382 Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27505 NET REACTION COORDINATE UP TO THIS POINT = 15.39026 # OF POINTS ALONG THE PATH = 81 # 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 -1.059468 -0.711398 -1.564168 2 6 0 -1.025076 0.624092 -1.575719 3 6 0 -1.689372 1.116240 -0.336314 4 8 0 -2.092488 0.000213 0.394689 5 6 0 -1.736735 -1.148600 -0.312691 6 8 0 -1.896789 2.237897 0.031691 7 8 0 -1.984638 -2.252298 0.082422 8 6 0 1.115094 0.734735 1.369697 9 6 0 1.245956 -0.722710 1.466122 10 6 0 2.003644 -1.405667 0.589671 11 6 0 1.932729 1.447491 0.574335 12 6 0 3.054915 0.769702 -0.178837 13 6 0 2.722263 -0.692274 -0.533627 14 1 0 -0.684422 -1.420214 -2.290616 15 1 0 -0.616669 1.300886 -2.314448 16 1 0 1.851469 2.531119 0.525440 17 1 0 0.349462 1.228425 1.962764 18 1 0 0.696061 -1.243239 2.246315 19 1 0 2.069168 -2.490233 0.641463 20 1 0 2.082343 -0.718404 -1.432255 21 1 0 3.639367 -1.227107 -0.807162 22 1 0 3.309207 1.326844 -1.088395 23 1 0 3.958536 0.798857 0.453479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335983 0.000000 3 C 2.290123 1.489840 0.000000 4 O 2.326078 2.326177 1.393694 0.000000 5 C 1.488634 2.290008 2.265458 1.395248 0.000000 6 O 3.456329 2.438855 1.198568 2.275367 3.407723 7 O 2.437534 3.455982 3.407281 2.276609 1.198215 8 C 3.927796 3.642533 3.304701 3.432018 3.809239 9 C 3.807593 4.027935 3.904698 3.579915 3.498857 10 C 3.808370 4.240517 4.566819 4.335068 3.856264 11 C 4.264650 3.748244 3.749484 4.281268 4.581645 12 C 4.587041 4.314952 4.759532 5.236105 5.163110 13 C 3.919677 4.106255 4.772021 4.952084 4.487728 14 H 1.082039 2.192331 3.356012 3.348302 2.256840 15 H 2.192778 1.081927 2.257831 3.348016 3.355825 16 H 4.832590 4.040561 3.909228 4.688003 5.207495 17 H 4.264651 3.843883 3.074930 3.151267 3.896173 18 H 4.229009 4.588811 4.234077 3.570812 3.532133 19 H 4.221069 4.918258 5.299936 4.856192 4.146720 20 H 3.144587 3.388057 4.335071 4.613388 4.002980 21 H 4.787281 5.076873 5.840242 5.983721 5.399364 22 H 4.844183 4.417845 5.059227 5.756544 5.673717 23 H 5.615348 5.383733 5.711688 6.103784 6.067595 6 7 8 9 10 6 O 0.000000 7 O 4.491341 0.000000 8 C 3.622319 4.493082 0.000000 9 C 4.549685 3.832885 1.466482 0.000000 10 C 5.366589 4.108586 2.445257 1.344874 0.000000 11 C 3.947710 5.410747 1.345046 2.444732 2.854080 12 C 5.169070 5.881992 2.482354 2.864527 2.535351 13 C 5.499193 4.996810 2.870886 2.485841 1.512330 14 H 4.499413 2.830942 4.613020 4.280882 3.939792 15 H 2.832148 4.499049 4.110043 4.675150 4.756614 16 H 3.791992 6.147607 2.117076 3.440775 3.940250 17 H 3.129492 4.593381 1.087038 2.203925 3.400021 18 H 4.872960 3.589817 2.203731 1.087215 2.116749 19 H 6.201278 4.099084 3.441075 2.117044 1.087777 20 H 5.168785 4.602979 3.301230 3.016646 2.136987 21 H 6.584751 5.785483 3.867750 3.339259 2.158383 22 H 5.402500 6.496605 3.347677 3.870818 3.462228 23 H 6.044301 6.690931 2.988098 3.270888 2.949590 11 12 13 14 15 11 C 0.000000 12 C 1.511941 0.000000 13 C 2.535653 1.540749 0.000000 14 H 4.825055 4.820579 3.901591 0.000000 15 H 3.855645 4.280598 4.276971 2.722048 0.000000 16 H 1.087771 2.246526 3.502880 5.474847 3.958554 17 H 2.117182 3.480856 3.943506 5.116195 4.385568 18 H 3.400720 3.936685 3.483839 4.745608 5.384830 19 H 3.940658 3.503107 2.245000 4.162245 5.506697 20 H 2.956330 2.175181 1.103501 2.980656 3.484316 21 H 3.460436 2.173389 1.096333 4.575267 5.174601 22 H 2.161925 1.096525 2.174651 4.994070 4.112954 23 H 2.130546 1.103270 2.173988 5.831929 5.370843 16 17 18 19 20 16 H 0.000000 17 H 2.453352 0.000000 18 H 4.306061 2.511903 0.000000 19 H 5.027408 4.304839 2.452747 0.000000 20 H 3.800694 4.280091 3.965995 2.727611 0.000000 21 H 4.369974 4.952333 4.241112 2.481839 1.753238 22 H 2.485909 4.251982 4.955215 4.370375 2.409662 23 H 2.728670 3.935465 4.245959 3.797784 3.062381 21 22 23 21 H 0.000000 22 H 2.590514 0.000000 23 H 2.407409 1.754358 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): 1.1538406 0.6180263 0.5149380 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 761.6884524981 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= 0.000305 0.000100 0.000075 Rot= 1.000000 -0.000092 -0.000010 0.000065 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) = -612.711335872 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= 2.28D-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= 1.70D-01 1.28D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.49D-03 7.51D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.52D-05 5.57D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.17D-08 3.02D-05. 45 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.73D-11 9.95D-07. 15 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.06D-14 3.03D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-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 -0.000194089 -0.000076842 -0.000037219 2 6 -0.000162132 -0.000073040 -0.000076044 3 6 -0.000047122 -0.000013165 -0.000045612 4 8 -0.000020364 0.000008998 0.000005902 5 6 -0.000108899 -0.000025002 0.000020096 6 8 0.000032117 -0.000028456 -0.000083632 7 8 -0.000146312 0.000005701 0.000088664 8 6 0.000105708 0.000024686 -0.000017940 9 6 0.000009033 0.000003391 -0.000092323 10 6 0.000031927 0.000032894 -0.000109508 11 6 0.000154402 0.000012854 0.000158747 12 6 0.000230208 0.000020790 0.000160956 13 6 0.000104910 0.000109339 -0.000021964 14 1 -0.000026571 -0.000002634 0.000004417 15 1 -0.000020775 -0.000013636 -0.000004476 16 1 0.000017781 -0.000009302 0.000021637 17 1 0.000007158 0.000000733 -0.000005151 18 1 0.000001811 0.000005473 -0.000021992 19 1 0.000000464 0.000012142 -0.000018075 20 1 0.000032535 0.000024423 0.000029351 21 1 0.000000413 0.000011299 -0.000005232 22 1 0.000020326 -0.000015255 0.000054624 23 1 -0.000022525 -0.000015391 -0.000005228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230208 RMS 0.000069738 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 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 = 0.066040476 at pt 382 Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27501 NET REACTION COORDINATE UP TO THIS POINT = 15.66527 # OF POINTS ALONG THE PATH = 82 # 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 -1.072152 -0.716763 -1.566634 2 6 0 -1.035683 0.618635 -1.581383 3 6 0 -1.692445 1.114629 -0.339495 4 8 0 -2.094097 0.000897 0.395870 5 6 0 -1.744220 -1.150024 -0.310873 6 8 0 -1.895351 2.237426 0.027463 7 8 0 -1.992439 -2.252419 0.087652 8 6 0 1.120510 0.735240 1.370058 9 6 0 1.246268 -0.723191 1.459118 10 6 0 2.005275 -1.403622 0.581822 11 6 0 1.945548 1.449684 0.583890 12 6 0 3.069234 0.771628 -0.166808 13 6 0 2.729662 -0.685329 -0.534676 14 1 0 -0.702055 -1.427821 -2.293437 15 1 0 -0.629819 1.293077 -2.323664 16 1 0 1.868495 2.533856 0.540694 17 1 0 0.353035 1.228135 1.961413 18 1 0 0.691840 -1.246184 2.234461 19 1 0 2.067614 -2.488638 0.627817 20 1 0 2.090485 -0.699860 -1.434233 21 1 0 3.644187 -1.222848 -0.811480 22 1 0 3.332752 1.334129 -1.070406 23 1 0 3.968715 0.790248 0.471817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335978 0.000000 3 C 2.290116 1.489843 0.000000 4 O 2.326118 2.326235 1.393730 0.000000 5 C 1.488733 2.290060 2.265425 1.395176 0.000000 6 O 3.456304 2.438832 1.198542 2.275365 3.407657 7 O 2.437586 3.456011 3.407266 2.276568 1.198211 8 C 3.942111 3.657016 3.313492 3.438314 3.819218 9 C 3.811861 4.031432 3.904949 3.579502 3.501153 10 C 3.815520 4.244573 4.567663 4.337292 3.862632 11 C 4.292407 3.777139 3.768275 4.295703 4.601463 12 C 4.617997 4.344510 4.777139 5.250773 5.184867 13 C 3.939507 4.119919 4.778386 4.960390 4.503515 14 H 1.082044 2.192330 3.356012 3.348341 2.256954 15 H 2.192763 1.081933 2.257863 3.348089 3.355884 16 H 4.863616 4.074988 3.933095 4.705209 5.229517 17 H 4.273277 3.853755 3.080755 3.153648 3.900948 18 H 4.223775 4.585035 4.228889 3.563295 3.524537 19 H 4.220579 4.915909 5.296912 4.855041 4.147663 20 H 3.165452 3.396028 4.336056 4.620721 4.021138 21 H 4.803149 5.087730 5.845188 5.990255 5.412102 22 H 4.884218 4.456036 5.082817 5.777384 5.702943 23 H 5.642402 5.411938 5.728192 6.114453 6.083986 6 7 8 9 10 6 O 0.000000 7 O 4.491298 0.000000 8 C 3.626919 4.501235 0.000000 9 C 4.548039 3.835190 1.466549 0.000000 10 C 5.364645 4.116598 2.445169 1.344888 0.000000 11 C 3.960132 5.427666 1.345057 2.444668 2.853931 12 C 5.180097 5.901707 2.482097 2.863795 2.534594 13 C 5.499931 5.014110 2.869738 2.485378 1.512365 14 H 4.499397 2.831014 4.628366 4.286506 3.949346 15 H 2.832166 4.499080 4.125338 4.679153 4.760016 16 H 3.810225 6.166075 2.117155 3.440788 3.940067 17 H 3.132741 4.596355 1.087044 2.204050 3.399898 18 H 4.868258 3.581431 2.203858 1.087230 2.116864 19 H 6.196870 4.102634 3.441121 2.117186 1.087779 20 H 5.162469 4.625672 3.296121 3.014088 2.137059 21 H 6.585120 5.800001 3.868095 3.339953 2.158704 22 H 5.417963 6.523963 3.347918 3.870979 3.462273 23 H 6.056322 6.703787 2.986994 3.267564 2.946229 11 12 13 14 15 11 C 0.000000 12 C 1.511945 0.000000 13 C 2.534621 1.540572 0.000000 14 H 4.854775 4.856207 3.926985 0.000000 15 H 3.887275 4.313575 4.289601 2.722025 0.000000 16 H 1.087764 2.246726 3.501597 5.507713 3.998206 17 H 2.117250 3.480726 3.942100 5.125530 4.396828 18 H 3.400570 3.935691 3.483590 4.741075 5.382484 19 H 3.940458 3.502000 2.245355 4.162946 5.503522 20 H 2.952011 2.174763 1.103613 3.011052 3.487540 21 H 3.460471 2.173502 1.096314 4.596524 5.184950 22 H 2.162033 1.096513 2.174612 5.040222 4.156238 23 H 2.130874 1.103293 2.173847 5.863663 5.405003 16 17 18 19 20 16 H 0.000000 17 H 2.453562 0.000000 18 H 4.306050 2.512290 0.000000 19 H 5.027194 4.304958 2.453111 0.000000 20 H 3.795594 4.273910 3.964089 2.729891 0.000000 21 H 4.369700 4.952568 4.242011 2.481810 1.753662 22 H 2.485767 4.252279 4.955259 4.370136 2.410957 23 H 2.730537 3.934943 4.241684 3.793365 3.062874 21 22 23 21 H 0.000000 22 H 2.588855 0.000000 23 H 2.409300 1.754625 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): 1.1547299 0.6146531 0.5126098 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 761.0412942137 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= 0.000307 0.000097 0.000072 Rot= 1.000000 -0.000107 -0.000026 0.000091 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) = -612.711380289 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=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= 2.28D-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= 1.72D-01 1.34D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.53D-03 7.34D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.54D-05 5.92D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.24D-08 3.01D-05. 46 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.82D-11 1.00D-06. 15 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.09D-14 3.02D-08. 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 -0.000154564 -0.000068450 -0.000020706 2 6 -0.000124903 -0.000067370 -0.000057290 3 6 -0.000036953 -0.000010395 -0.000039274 4 8 -0.000019345 0.000012523 0.000005064 5 6 -0.000090690 -0.000021158 0.000025154 6 8 0.000027239 -0.000022898 -0.000081354 7 8 -0.000124863 0.000010808 0.000087979 8 6 0.000095819 0.000020126 -0.000019054 9 6 -0.000002942 0.000003107 -0.000091017 10 6 0.000015033 0.000028436 -0.000114509 11 6 0.000127325 0.000005791 0.000149274 12 6 0.000200447 0.000012967 0.000137579 13 6 0.000081716 0.000101269 -0.000029842 14 1 -0.000021405 -0.000002481 0.000005395 15 1 -0.000016290 -0.000012529 -0.000002873 16 1 0.000015421 -0.000013495 0.000021159 17 1 0.000006127 0.000000608 -0.000003680 18 1 0.000002416 0.000007415 -0.000023066 19 1 -0.000001070 0.000015644 -0.000018914 20 1 0.000033676 0.000022092 0.000032109 21 1 -0.000001190 0.000011315 -0.000005469 22 1 0.000015620 -0.000018606 0.000054378 23 1 -0.000026623 -0.000014719 -0.000011043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200447 RMS 0.000060805 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 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 = 0.082673489 at pt 381 Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27497 NET REACTION COORDINATE UP TO THIS POINT = 15.94024 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001498 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -612.683397 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.02798 -15.94024 2 -0.02794 -15.66527 3 -0.02789 -15.39026 4 -0.02783 -15.11521 5 -0.02776 -14.84017 6 -0.02768 -14.56529 7 -0.02759 -14.29109 8 -0.02748 -14.01760 9 -0.02734 -13.74359 10 -0.02716 -13.46892 11 -0.02694 -13.19397 12 -0.02669 -12.91892 13 -0.02643 -12.64384 14 -0.02616 -12.36874 15 -0.02591 -12.09364 16 -0.02568 -11.81854 17 -0.02548 -11.54346 18 -0.02531 -11.26845 19 -0.02520 -10.99388 20 -0.02513 -10.72277 21 -0.02508 -10.45387 22 -0.02503 -10.17942 23 -0.02498 -9.90438 24 -0.02491 -9.62930 25 -0.02483 -9.35423 26 -0.02473 -9.07915 27 -0.02462 -8.80405 28 -0.02449 -8.52894 29 -0.02433 -8.25381 30 -0.02415 -7.97868 31 -0.02394 -7.70354 32 -0.02370 -7.42839 33 -0.02344 -7.15325 34 -0.02313 -6.87811 35 -0.02280 -6.60297 36 -0.02242 -6.32784 37 -0.02200 -6.05271 38 -0.02153 -5.77759 39 -0.02101 -5.50247 40 -0.02043 -5.22734 41 -0.01978 -4.95221 42 -0.01906 -4.67708 43 -0.01826 -4.40195 44 -0.01739 -4.12682 45 -0.01644 -3.85169 46 -0.01540 -3.57656 47 -0.01428 -3.30143 48 -0.01308 -3.02630 49 -0.01181 -2.75117 50 -0.01046 -2.47604 51 -0.00905 -2.20092 52 -0.00759 -1.92580 53 -0.00612 -1.65068 54 -0.00466 -1.37556 55 -0.00327 -1.10045 56 -0.00201 -0.82534 57 -0.00098 -0.55024 58 -0.00027 -0.27516 59 0.00000 0.00000 60 -0.00031 0.27517 61 -0.00130 0.55027 62 -0.00307 0.82538 63 -0.00566 1.10051 64 -0.00907 1.37564 65 -0.01327 1.65077 66 -0.01817 1.92590 67 -0.02365 2.20103 68 -0.02958 2.47616 69 -0.03580 2.75129 70 -0.04213 3.02642 71 -0.04838 3.30154 72 -0.05436 3.57665 73 -0.05983 3.85174 74 -0.06459 4.12679 75 -0.06841 4.40173 76 -0.07113 4.67625 77 -0.07271 4.94887 78 -0.07345 5.21369 79 -0.07390 5.48568 80 -0.07425 5.76050 81 -0.07452 6.03556 82 -0.07472 6.31065 83 -0.07484 6.58568 84 -0.07490 6.85981 -------------------------------------------------------------------------- Total number of points: 83 Total number of gradient calculations: 84 Total number of Hessian calculations: 84 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.072152 -0.716763 -1.566634 2 6 0 -1.035683 0.618635 -1.581383 3 6 0 -1.692445 1.114629 -0.339495 4 8 0 -2.094097 0.000897 0.395870 5 6 0 -1.744220 -1.150024 -0.310873 6 8 0 -1.895351 2.237426 0.027463 7 8 0 -1.992439 -2.252419 0.087652 8 6 0 1.120510 0.735240 1.370058 9 6 0 1.246268 -0.723191 1.459118 10 6 0 2.005275 -1.403622 0.581822 11 6 0 1.945548 1.449684 0.583890 12 6 0 3.069234 0.771628 -0.166808 13 6 0 2.729662 -0.685329 -0.534676 14 1 0 -0.702055 -1.427821 -2.293437 15 1 0 -0.629819 1.293077 -2.323664 16 1 0 1.868495 2.533856 0.540694 17 1 0 0.353035 1.228135 1.961413 18 1 0 0.691840 -1.246184 2.234461 19 1 0 2.067614 -2.488638 0.627817 20 1 0 2.090485 -0.699860 -1.434233 21 1 0 3.644187 -1.222848 -0.811480 22 1 0 3.332752 1.334129 -1.070406 23 1 0 3.968715 0.790248 0.471817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335978 0.000000 3 C 2.290116 1.489843 0.000000 4 O 2.326118 2.326235 1.393730 0.000000 5 C 1.488733 2.290060 2.265425 1.395176 0.000000 6 O 3.456304 2.438832 1.198542 2.275365 3.407657 7 O 2.437586 3.456011 3.407266 2.276568 1.198211 8 C 3.942111 3.657016 3.313492 3.438314 3.819218 9 C 3.811861 4.031432 3.904949 3.579502 3.501153 10 C 3.815520 4.244573 4.567663 4.337292 3.862632 11 C 4.292407 3.777139 3.768275 4.295703 4.601463 12 C 4.617997 4.344510 4.777139 5.250773 5.184867 13 C 3.939507 4.119919 4.778386 4.960390 4.503515 14 H 1.082044 2.192330 3.356012 3.348341 2.256954 15 H 2.192763 1.081933 2.257863 3.348089 3.355884 16 H 4.863616 4.074988 3.933095 4.705209 5.229517 17 H 4.273277 3.853755 3.080755 3.153648 3.900948 18 H 4.223775 4.585035 4.228889 3.563295 3.524537 19 H 4.220579 4.915909 5.296912 4.855041 4.147663 20 H 3.165452 3.396028 4.336056 4.620721 4.021138 21 H 4.803149 5.087730 5.845188 5.990255 5.412102 22 H 4.884218 4.456036 5.082817 5.777384 5.702943 23 H 5.642402 5.411938 5.728192 6.114453 6.083986 6 7 8 9 10 6 O 0.000000 7 O 4.491298 0.000000 8 C 3.626919 4.501235 0.000000 9 C 4.548039 3.835190 1.466549 0.000000 10 C 5.364645 4.116598 2.445169 1.344888 0.000000 11 C 3.960132 5.427666 1.345057 2.444668 2.853931 12 C 5.180097 5.901707 2.482097 2.863795 2.534594 13 C 5.499931 5.014110 2.869738 2.485378 1.512365 14 H 4.499397 2.831014 4.628366 4.286506 3.949346 15 H 2.832166 4.499080 4.125338 4.679153 4.760016 16 H 3.810225 6.166075 2.117155 3.440788 3.940067 17 H 3.132741 4.596355 1.087044 2.204050 3.399898 18 H 4.868258 3.581431 2.203858 1.087230 2.116864 19 H 6.196870 4.102634 3.441121 2.117186 1.087779 20 H 5.162469 4.625672 3.296121 3.014088 2.137059 21 H 6.585120 5.800001 3.868095 3.339953 2.158704 22 H 5.417963 6.523963 3.347918 3.870979 3.462273 23 H 6.056322 6.703787 2.986994 3.267564 2.946229 11 12 13 14 15 11 C 0.000000 12 C 1.511945 0.000000 13 C 2.534621 1.540572 0.000000 14 H 4.854775 4.856207 3.926985 0.000000 15 H 3.887275 4.313575 4.289601 2.722025 0.000000 16 H 1.087764 2.246726 3.501597 5.507713 3.998206 17 H 2.117250 3.480726 3.942100 5.125530 4.396828 18 H 3.400570 3.935691 3.483590 4.741075 5.382484 19 H 3.940458 3.502000 2.245355 4.162946 5.503522 20 H 2.952011 2.174763 1.103613 3.011052 3.487540 21 H 3.460471 2.173502 1.096314 4.596524 5.184950 22 H 2.162033 1.096513 2.174612 5.040222 4.156238 23 H 2.130874 1.103293 2.173847 5.863663 5.405003 16 17 18 19 20 16 H 0.000000 17 H 2.453562 0.000000 18 H 4.306050 2.512290 0.000000 19 H 5.027194 4.304958 2.453111 0.000000 20 H 3.795594 4.273910 3.964089 2.729891 0.000000 21 H 4.369700 4.952568 4.242011 2.481810 1.753662 22 H 2.485767 4.252279 4.955259 4.370136 2.410957 23 H 2.730537 3.934943 4.241684 3.793365 3.062874 21 22 23 21 H 0.000000 22 H 2.588855 0.000000 23 H 2.409300 1.754625 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): 1.1547299 0.6146531 0.5126098 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21966 -19.17159 -19.17135 -10.34644 -10.34601 Alpha occ. eigenvalues -- -10.24926 -10.24807 -10.19610 -10.19472 -10.19213 Alpha occ. eigenvalues -- -10.19192 -10.18780 -10.18711 -1.14378 -1.08098 Alpha occ. eigenvalues -- -1.04293 -0.84939 -0.84010 -0.74511 -0.74433 Alpha occ. eigenvalues -- -0.70147 -0.63449 -0.62271 -0.59778 -0.59195 Alpha occ. eigenvalues -- -0.51605 -0.50994 -0.49894 -0.49138 -0.48015 Alpha occ. eigenvalues -- -0.46379 -0.44769 -0.44397 -0.42467 -0.42030 Alpha occ. eigenvalues -- -0.41555 -0.41215 -0.39485 -0.37551 -0.33892 Alpha occ. eigenvalues -- -0.33700 -0.32463 -0.32175 -0.31868 -0.30823 Alpha occ. eigenvalues -- -0.29117 -0.21590 Alpha virt. eigenvalues -- -0.10775 -0.02879 0.03177 0.05714 0.07492 Alpha virt. eigenvalues -- 0.08871 0.09719 0.12469 0.13173 0.13364 Alpha virt. eigenvalues -- 0.14597 0.15042 0.16411 0.16890 0.18675 Alpha virt. eigenvalues -- 0.19452 0.20238 0.22355 0.22613 0.24806 Alpha virt. eigenvalues -- 0.26021 0.28835 0.30306 0.33325 0.39397 Alpha virt. eigenvalues -- 0.39978 0.40379 0.41453 0.46765 0.47366 Alpha virt. eigenvalues -- 0.49002 0.49897 0.50280 0.52101 0.53911 Alpha virt. eigenvalues -- 0.56718 0.57973 0.58496 0.59061 0.59556 Alpha virt. eigenvalues -- 0.62072 0.62336 0.63138 0.64099 0.65923 Alpha virt. eigenvalues -- 0.66149 0.67854 0.70209 0.72242 0.74902 Alpha virt. eigenvalues -- 0.75455 0.76579 0.76631 0.79795 0.80589 Alpha virt. eigenvalues -- 0.82127 0.83192 0.84138 0.84859 0.85948 Alpha virt. eigenvalues -- 0.86674 0.88404 0.90120 0.90257 0.92156 Alpha virt. eigenvalues -- 0.92985 0.94049 0.95746 0.96290 0.97434 Alpha virt. eigenvalues -- 1.00113 1.02102 1.03334 1.05800 1.07102 Alpha virt. eigenvalues -- 1.07706 1.08035 1.10252 1.13550 1.14601 Alpha virt. eigenvalues -- 1.24157 1.25012 1.30032 1.32691 1.34321 Alpha virt. eigenvalues -- 1.35456 1.36227 1.37335 1.41813 1.43518 Alpha virt. eigenvalues -- 1.47666 1.48653 1.50850 1.51894 1.54497 Alpha virt. eigenvalues -- 1.57731 1.58558 1.62180 1.70070 1.70961 Alpha virt. eigenvalues -- 1.71818 1.74236 1.75712 1.78555 1.78714 Alpha virt. eigenvalues -- 1.79350 1.82666 1.82938 1.85162 1.85782 Alpha virt. eigenvalues -- 1.89215 1.91730 1.93246 1.93720 1.94908 Alpha virt. eigenvalues -- 1.99451 2.00332 2.03841 2.05083 2.06054 Alpha virt. eigenvalues -- 2.07292 2.12353 2.17522 2.18371 2.22286 Alpha virt. eigenvalues -- 2.23541 2.24326 2.26385 2.29500 2.32114 Alpha virt. eigenvalues -- 2.33099 2.37093 2.38674 2.50205 2.51054 Alpha virt. eigenvalues -- 2.51951 2.52410 2.55220 2.59838 2.61097 Alpha virt. eigenvalues -- 2.64361 2.66061 2.67611 2.67861 2.68809 Alpha virt. eigenvalues -- 2.73314 2.77132 2.81039 2.92408 2.93885 Alpha virt. eigenvalues -- 2.97194 3.01872 3.13209 3.16935 3.21178 Alpha virt. eigenvalues -- 3.96236 3.99500 4.10003 4.12441 4.18385 Alpha virt. eigenvalues -- 4.20090 4.32853 4.35351 4.36076 4.41285 Alpha virt. eigenvalues -- 4.47150 4.61518 4.82794 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.218846 0.461710 -0.024295 -0.096962 0.337327 0.004379 2 C 0.461710 5.207959 0.338259 -0.095990 -0.024815 -0.069132 3 C -0.024295 0.338259 4.300256 0.221556 -0.038210 0.595750 4 O -0.096962 -0.095990 0.221556 8.337761 0.223916 -0.062109 5 C 0.337327 -0.024815 -0.038210 0.223916 4.297320 -0.000367 6 O 0.004379 -0.069132 0.595750 -0.062109 -0.000367 7.962737 7 O -0.069956 0.004406 -0.000277 -0.062257 0.602553 -0.000027 8 C -0.002343 0.002748 0.003065 0.000731 0.000382 -0.002123 9 C 0.002421 -0.001399 0.000446 -0.000267 0.003409 0.000059 10 C 0.002635 -0.001266 0.000116 -0.000122 0.001256 0.000006 11 C -0.000755 0.003016 0.001167 -0.000096 0.000059 -0.000597 12 C -0.000057 -0.000195 -0.000015 0.000002 0.000000 0.000005 13 C -0.000822 -0.000333 -0.000007 -0.000001 -0.000067 0.000000 14 H 0.357434 -0.030794 0.004238 0.002423 -0.027696 -0.000036 15 H -0.031119 0.357616 -0.027790 0.002429 0.004312 -0.000155 16 H 0.000004 -0.000040 0.000031 0.000000 0.000001 0.000126 17 H -0.000146 0.000125 0.001724 -0.000049 0.000016 0.001401 18 H 0.000066 -0.000017 -0.000005 -0.000021 0.000367 -0.000002 19 H -0.000063 -0.000003 0.000000 0.000000 0.000038 0.000000 20 H 0.000660 0.002337 -0.000050 -0.000002 -0.000009 -0.000003 21 H 0.000030 0.000008 0.000000 0.000000 0.000001 0.000000 22 H 0.000005 -0.000007 -0.000002 0.000000 0.000000 0.000000 23 H -0.000004 0.000007 0.000001 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C -0.069956 -0.002343 0.002421 0.002635 -0.000755 -0.000057 2 C 0.004406 0.002748 -0.001399 -0.001266 0.003016 -0.000195 3 C -0.000277 0.003065 0.000446 0.000116 0.001167 -0.000015 4 O -0.062257 0.000731 -0.000267 -0.000122 -0.000096 0.000002 5 C 0.602553 0.000382 0.003409 0.001256 0.000059 0.000000 6 O -0.000027 -0.002123 0.000059 0.000006 -0.000597 0.000005 7 O 7.952154 -0.000009 -0.000913 -0.000396 0.000002 0.000000 8 C -0.000009 4.857585 0.433265 -0.034361 0.654041 -0.036364 9 C -0.000913 0.433265 4.837552 0.658864 -0.035238 -0.025940 10 C -0.000396 -0.034361 0.658864 4.942896 -0.038693 -0.028402 11 C 0.000002 0.654041 -0.035238 -0.038693 4.949662 0.369609 12 C 0.000000 -0.036364 -0.025940 -0.028402 0.369609 5.034639 13 C -0.000002 -0.027629 -0.035305 0.369517 -0.027121 0.369817 14 H -0.000096 -0.000007 0.000025 0.000121 -0.000012 -0.000003 15 H -0.000035 0.000142 -0.000022 -0.000035 0.000360 -0.000005 16 H 0.000000 -0.034674 0.005006 0.000232 0.362800 -0.050745 17 H 0.000005 0.363427 -0.045674 0.005681 -0.048338 0.006180 18 H 0.000177 -0.045992 0.364681 -0.048397 0.005679 -0.000089 19 H 0.000021 0.005045 -0.034622 0.362980 0.000221 0.003746 20 H 0.000012 0.003382 -0.006923 -0.042610 0.001301 -0.037413 21 H 0.000000 0.000698 0.002916 -0.029419 0.003721 -0.032394 22 H 0.000000 0.003248 0.000689 0.003819 -0.030412 0.365559 23 H 0.000000 -0.007136 0.003436 0.001311 -0.040757 0.362056 13 14 15 16 17 18 1 C -0.000822 0.357434 -0.031119 0.000004 -0.000146 0.000066 2 C -0.000333 -0.030794 0.357616 -0.000040 0.000125 -0.000017 3 C -0.000007 0.004238 -0.027790 0.000031 0.001724 -0.000005 4 O -0.000001 0.002423 0.002429 0.000000 -0.000049 -0.000021 5 C -0.000067 -0.027696 0.004312 0.000001 0.000016 0.000367 6 O 0.000000 -0.000036 -0.000155 0.000126 0.001401 -0.000002 7 O -0.000002 -0.000096 -0.000035 0.000000 0.000005 0.000177 8 C -0.027629 -0.000007 0.000142 -0.034674 0.363427 -0.045992 9 C -0.035305 0.000025 -0.000022 0.005006 -0.045674 0.364681 10 C 0.369517 0.000121 -0.000035 0.000232 0.005681 -0.048397 11 C -0.027121 -0.000012 0.000360 0.362800 -0.048338 0.005679 12 C 0.369817 -0.000003 -0.000005 -0.050745 0.006180 -0.000089 13 C 5.042142 -0.000002 0.000003 0.003756 -0.000114 0.006241 14 H -0.000002 0.509336 -0.001982 0.000000 0.000000 -0.000001 15 H 0.000003 -0.001982 0.509744 0.000015 -0.000008 0.000000 16 H 0.003756 0.000000 0.000015 0.585386 -0.007469 -0.000157 17 H -0.000114 0.000000 -0.000008 -0.007469 0.580073 -0.004838 18 H 0.006241 -0.000001 0.000000 -0.000157 -0.004838 0.588709 19 H -0.051376 0.000011 0.000000 0.000012 -0.000153 -0.007666 20 H 0.355417 0.000532 0.000199 -0.000005 -0.000002 -0.000175 21 H 0.366434 -0.000001 0.000000 -0.000133 0.000008 -0.000143 22 H -0.033423 -0.000001 0.000010 -0.003935 -0.000132 0.000008 23 H -0.036109 0.000000 0.000001 0.002259 -0.000197 0.000008 19 20 21 22 23 1 C -0.000063 0.000660 0.000030 0.000005 -0.000004 2 C -0.000003 0.002337 0.000008 -0.000007 0.000007 3 C 0.000000 -0.000050 0.000000 -0.000002 0.000001 4 O 0.000000 -0.000002 0.000000 0.000000 0.000000 5 C 0.000038 -0.000009 0.000001 0.000000 0.000000 6 O 0.000000 -0.000003 0.000000 0.000000 0.000000 7 O 0.000021 0.000012 0.000000 0.000000 0.000000 8 C 0.005045 0.003382 0.000698 0.003248 -0.007136 9 C -0.034622 -0.006923 0.002916 0.000689 0.003436 10 C 0.362980 -0.042610 -0.029419 0.003819 0.001311 11 C 0.000221 0.001301 0.003721 -0.030412 -0.040757 12 C 0.003746 -0.037413 -0.032394 0.365559 0.362056 13 C -0.051376 0.355417 0.366434 -0.033423 -0.036109 14 H 0.000011 0.000532 -0.000001 -0.000001 0.000000 15 H 0.000000 0.000199 0.000000 0.000010 0.000001 16 H 0.000012 -0.000005 -0.000133 -0.003935 0.002259 17 H -0.000153 -0.000002 0.000008 -0.000132 -0.000197 18 H -0.007666 -0.000175 -0.000143 0.000008 0.000008 19 H 0.587805 0.002393 -0.003923 -0.000133 0.000017 20 H 0.002393 0.622588 -0.038100 -0.007204 0.006637 21 H -0.003923 -0.038100 0.591596 0.000129 -0.007311 22 H -0.000133 -0.007204 0.000129 0.599160 -0.037214 23 H 0.000017 0.006637 -0.007311 -0.037214 0.596702 Mulliken charges: 1 1 C -0.158996 2 C -0.154201 3 C 0.624042 4 O -0.470944 5 C 0.620209 6 O -0.429912 7 O -0.425362 8 C -0.137122 9 C -0.126465 10 C -0.125732 11 C -0.129615 12 C -0.299991 13 C -0.301015 14 H 0.186510 15 H 0.186321 16 H 0.137530 17 H 0.148479 18 H 0.141566 19 H 0.135650 20 H 0.137039 21 H 0.145885 22 H 0.139836 23 H 0.156291 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027513 2 C 0.032120 3 C 0.624042 4 O -0.470944 5 C 0.620209 6 O -0.429912 7 O -0.425362 8 C 0.011357 9 C 0.015100 10 C 0.009917 11 C 0.007915 12 C -0.003863 13 C -0.018092 APT charges: 1 1 C -0.484446 2 C -0.497978 3 C -0.313556 4 O -0.214968 5 C -0.342444 6 O 0.339178 7 O 0.377494 8 C -0.684456 9 C -0.631538 10 C -0.358885 11 C -0.250174 12 C -1.098044 13 C -0.829583 14 H 0.561093 15 H 0.549918 16 H 0.511671 17 H 0.370323 18 H 0.443405 19 H 0.551599 20 H 0.196554 21 H 0.683336 22 H 0.495606 23 H 0.625894 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.076647 2 C 0.051940 3 C -0.313556 4 O -0.214968 5 C -0.342444 6 O 0.339178 7 O 0.377494 8 C -0.314133 9 C -0.188132 10 C 0.192714 11 C 0.261497 12 C 0.023456 13 C 0.050307 Electronic spatial extent (au): = 2355.1813 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7185 Y= -0.0588 Z= -3.4023 Tot= 4.3553 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.9394 YY= -81.4702 ZZ= -68.7936 XY= -0.2392 XZ= 2.4357 YZ= 0.0786 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8717 YY= -5.4025 ZZ= 7.2742 XY= -0.2392 XZ= 2.4357 YZ= 0.0786 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.3844 YYY= -0.3089 ZZZ= -6.8715 XYY= 13.9779 XXY= 0.6950 XXZ= -12.5841 XZZ= -20.3346 YZZ= -0.8849 YYZ= -4.3805 XYZ= -1.0303 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1760.2281 YYYY= -843.1577 ZZZZ= -461.5800 XXXY= -20.1399 XXXZ= -103.9750 YYYX= -19.8687 YYYZ= -4.0903 ZZZX= -112.3412 ZZZY= -7.8506 XXYY= -463.5529 XXZZ= -391.5687 YYZZ= -196.8525 XXYZ= 0.3296 YYXZ= -28.7389 ZZXY= -5.3299 N-N= 7.610412942137D+02 E-N=-2.949423968611D+03 KE= 6.070636320874D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.292 2.640 246.568 -31.779 -0.917 136.743 This type of calculation cannot be archived. ... SUBJECTS WHICH DISCLOSE THEIR FULL POWER, MEANING AND BEAUTY AS SOON AS THEY ARE PRESENTED TO THE MIND HAVE VERY LITTLE OF THOSE QUALITIES TO DISCLOSE. -- CHARLES DUTTON (1882) Job cpu time: 1 days 17 hours 45 minutes 47.0 seconds. File lengths (MBytes): RWF= 136 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 13 18:03:19 2014.