Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567543/Gau-5526.inp" -scrdir="/scratch/webmo-5066/567543/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 5527. 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: EM64L-G09RevD.01 24-Apr-2013 28-May-2016 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. ----------------------------------------------- #N M062X/cc-pVTZ IRC=(CalcFC) Geom=Connectivity ----------------------------------------------- 1/10=4,14=-1,18=10,26=3,38=1,44=3,57=2/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=16,6=1,11=2,16=1,25=1,30=1,71=2,74=-55,140=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=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=3,44=3/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=16,6=1,11=2,16=1,25=1,30=1,71=2,74=-55,140=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=1,18=20,25=1/1,2,3,16; 1/14=-1,18=10,26=3,44=3/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/5=20,9=1/99; -------------------------- 8. Exo TState IRC (C9H8O3) -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 4 B6 5 A5 6 D4 0 H 3 B7 2 A6 1 D5 0 H 2 B8 3 A7 4 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 C 2 B11 3 A10 4 D9 0 C 12 B12 2 A11 3 D10 0 H 13 B13 12 A12 2 D11 0 C 13 B14 12 A13 14 D12 0 O 15 B15 13 A14 12 D13 0 O 15 B16 13 A15 12 D14 0 C 12 B17 13 A16 14 D15 0 O 18 B18 12 A17 13 D16 0 H 12 B19 13 A18 14 D17 0 Variables: B1 1.49891 B2 1.39311 B3 1.39476 B4 1.3932 B5 1.0805 B6 1.07988 B7 1.07987 B8 1.08049 B9 1.09733 B10 1.08495 B11 2.21695 B12 1.38442 B13 1.07511 B14 1.47971 B15 1.18835 B16 1.38595 B17 1.47955 B18 1.18833 B19 1.07512 A1 106.78929 A2 108.98526 A3 108.98189 A4 125.23383 A5 125.15231 A6 125.15013 A7 125.23848 A8 106.92561 A9 117.27637 A10 96.03609 A11 101.91838 A12 127.70804 A13 107.20754 A14 130.28264 A15 108.06893 A16 107.20976 A17 130.29945 A18 127.71908 D1 17.88281 D2 0.01221 D3 -174.99464 D4 12.29816 D5 -169.39307 D6 175.01653 D7 84.41759 D8 -155.07528 D9 -75.13021 D10 69.04021 D11 -105.69884 D12 -152.10777 D13 177.99988 D14 -2.90783 D15 152.13329 D16 -178.0257 D17 0.01238 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 = 10 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = All updating 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 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.498911 3 6 0 1.333726 0.000000 1.901315 4 6 0 2.130693 0.404992 0.830717 5 6 0 1.314756 0.668453 -0.267391 6 1 0 1.664874 0.925833 -1.256660 7 1 0 3.190532 0.606037 0.880271 8 1 0 1.678245 -0.162526 2.911769 9 1 0 -0.831724 -0.342921 2.097316 10 1 0 0.102121 -1.044814 -0.319464 11 1 0 -0.874496 0.406386 -0.497214 12 6 0 -0.256659 2.201607 1.542516 13 6 0 0.535668 2.602908 0.480539 14 1 0 1.499270 3.077929 0.521733 15 6 0 -0.368901 2.905039 -0.650839 16 8 0 -0.126411 3.309585 -1.741585 17 8 0 -1.664670 2.613275 -0.254967 18 6 0 -1.662107 2.249337 1.082633 19 8 0 -2.670528 2.019853 1.667918 20 1 0 -0.046008 2.295478 2.592606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498911 0.000000 3 C 2.322461 1.393110 0.000000 4 C 2.322491 2.269440 1.394760 0.000000 5 C 1.498970 2.301138 2.269466 1.393200 0.000000 6 H 2.282141 3.349947 3.307511 2.201228 1.080500 7 H 3.364766 3.305978 2.203982 1.079876 2.199899 8 H 3.364717 2.199792 1.079873 2.203988 3.306011 9 H 2.282125 1.080485 2.201178 3.307501 3.349940 10 H 1.097326 2.099656 2.745969 2.745899 2.099638 11 H 1.084949 2.216846 3.285473 3.285508 2.216827 12 C 2.700426 2.216946 2.739550 3.071471 2.845289 13 C 2.700553 2.845901 3.070933 2.738168 2.215512 14 H 3.463186 3.560384 3.377025 2.763830 2.542112 15 C 2.999822 3.632736 4.225125 3.833173 2.825607 16 O 3.741985 4.633589 5.133817 4.488643 3.350491 17 O 3.108913 3.560396 4.524283 4.523274 3.558015 18 C 2.999035 2.827615 3.834680 4.224974 3.630906 19 O 3.740786 3.352624 4.490917 5.134239 4.631867 20 H 3.463083 2.543129 2.766003 3.378789 3.560684 6 7 8 9 10 6 H 0.000000 7 H 2.645066 0.000000 8 H 4.308190 2.646637 0.000000 9 H 4.369427 4.308162 2.644961 0.000000 10 H 2.684023 3.701750 3.701819 2.684315 0.000000 11 H 2.700923 4.296716 4.296662 2.700903 1.758226 12 C 3.627020 3.855844 3.347809 2.667045 3.759647 13 C 2.665624 3.345979 3.855383 3.627897 3.759501 14 H 2.796717 3.016482 4.030490 4.429245 4.433582 15 C 2.901813 4.505471 5.127664 4.279697 3.991618 16 O 3.020948 5.018506 6.079970 5.345599 4.586442 17 O 3.864805 5.375012 5.376650 3.868608 4.062921 18 C 4.277004 5.127327 4.507856 2.904982 3.991217 19 O 5.342822 6.080402 5.022127 3.024613 4.585789 20 H 4.429435 4.032554 3.019386 2.797108 4.433920 11 12 13 14 15 11 H 0.000000 12 C 2.786582 0.000000 13 C 2.787341 1.384420 0.000000 14 H 3.716202 2.212063 1.075114 0.000000 15 C 2.553917 2.306127 1.479712 2.212437 0.000000 16 O 3.246021 3.468415 2.423960 2.796267 1.188354 17 O 2.356569 2.320110 2.320036 3.290848 1.385951 18 C 2.552003 1.479545 2.306024 3.315942 2.259923 19 O 3.242962 2.423948 3.468360 4.452020 3.384919 20 H 3.715110 1.075116 2.212168 2.699746 3.315986 16 17 18 19 20 16 O 0.000000 17 O 2.249695 0.000000 18 C 3.385070 1.386229 0.000000 19 O 4.445296 2.249753 1.188333 0.000000 20 H 4.451976 3.290856 2.212220 2.796269 0.000000 Symmetry turned off by external request. Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5191168 1.0017049 0.7295475 Standard basis: CC-pVTZ (5D, 7F) 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 706.4425381029 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 472 RedAO= T EigKep= 7.43D-05 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RM062X) = -573.360499391 A.U. after 15 cycles NFock= 15 Conv=0.72D-08 -V/T= 2.0056 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 472 NBasis= 472 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 472 NOA= 43 NOB= 43 NVA= 429 NVB= 429 **** Warning!!: The largest alpha MO coefficient is 0.20170879D+02 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 2 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 3 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 60 vectors produced by pass 0 Test12= 2.93D-14 1.59D-09 XBig12= 1.15D-01 8.30D-02. AX will form 32 AO Fock derivatives at one time. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 57 vectors produced by pass 1 Test12= 2.93D-14 1.59D-09 XBig12= 9.69D-03 2.35D-02. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 57 vectors produced by pass 2 Test12= 2.93D-14 1.59D-09 XBig12= 2.24D-04 2.12D-03. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 57 vectors produced by pass 3 Test12= 2.93D-14 1.59D-09 XBig12= 2.48D-06 2.24D-04. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 57 vectors produced by pass 4 Test12= 2.93D-14 1.59D-09 XBig12= 2.14D-08 2.07D-05. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 57 vectors produced by pass 5 Test12= 2.93D-14 1.59D-09 XBig12= 1.27D-10 1.49D-06. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 56 vectors produced by pass 6 Test12= 2.93D-14 1.59D-09 XBig12= 6.16D-13 8.12D-08. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 21 vectors produced by pass 7 Test12= 2.93D-14 1.59D-09 XBig12= 4.19D-15 5.72D-09. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 422 with 63 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 -- -19.68893 -19.63264 -19.63260 -10.68963 -10.68960 Alpha occ. eigenvalues -- -10.59003 -10.59000 -10.58335 -10.58251 -10.57047 Alpha occ. eigenvalues -- -10.56959 -10.56881 -1.27014 -1.20128 -1.15784 Alpha occ. eigenvalues -- -1.01340 -0.92894 -0.83773 -0.83685 -0.78351 Alpha occ. eigenvalues -- -0.71510 -0.67745 -0.66163 -0.64012 -0.62906 Alpha occ. eigenvalues -- -0.60307 -0.58442 -0.55385 -0.53257 -0.52587 Alpha occ. eigenvalues -- -0.51206 -0.49204 -0.48830 -0.48102 -0.47226 Alpha occ. eigenvalues -- -0.46736 -0.44969 -0.42284 -0.39833 -0.38654 Alpha occ. eigenvalues -- -0.36065 -0.32610 -0.31889 Alpha virt. eigenvalues -- -0.04539 -0.01967 0.05602 0.05772 0.07759 Alpha virt. eigenvalues -- 0.08862 0.08945 0.10477 0.11019 0.11443 Alpha virt. eigenvalues -- 0.11555 0.12408 0.15044 0.18642 0.19828 Alpha virt. eigenvalues -- 0.20007 0.21181 0.21676 0.22147 0.22901 Alpha virt. eigenvalues -- 0.27853 0.28426 0.28801 0.29642 0.29702 Alpha virt. eigenvalues -- 0.30777 0.33633 0.34223 0.35376 0.35778 Alpha virt. eigenvalues -- 0.35881 0.37885 0.39122 0.40530 0.40689 Alpha virt. eigenvalues -- 0.41071 0.42497 0.43285 0.43700 0.44831 Alpha virt. eigenvalues -- 0.44984 0.45998 0.46928 0.47495 0.47594 Alpha virt. eigenvalues -- 0.49171 0.49318 0.49615 0.51008 0.52658 Alpha virt. eigenvalues -- 0.52871 0.54280 0.54423 0.55758 0.57113 Alpha virt. eigenvalues -- 0.58168 0.58473 0.61010 0.62139 0.62327 Alpha virt. eigenvalues -- 0.64306 0.64846 0.66785 0.69489 0.69748 Alpha virt. eigenvalues -- 0.70220 0.70965 0.72025 0.72716 0.76164 Alpha virt. eigenvalues -- 0.77715 0.78891 0.79159 0.82288 0.83696 Alpha virt. eigenvalues -- 0.84522 0.84961 0.87547 0.87892 0.90376 Alpha virt. eigenvalues -- 0.92195 0.93160 0.93340 0.95483 0.96629 Alpha virt. eigenvalues -- 0.97158 0.98715 1.01730 1.01947 1.02794 Alpha virt. eigenvalues -- 1.03467 1.05514 1.06213 1.07487 1.08426 Alpha virt. eigenvalues -- 1.09795 1.10158 1.10998 1.11280 1.12892 Alpha virt. eigenvalues -- 1.13126 1.14267 1.15834 1.16811 1.17827 Alpha virt. eigenvalues -- 1.18814 1.19337 1.21468 1.21628 1.23177 Alpha virt. eigenvalues -- 1.24866 1.24896 1.27183 1.28186 1.28596 Alpha virt. eigenvalues -- 1.29109 1.31530 1.32444 1.33765 1.34478 Alpha virt. eigenvalues -- 1.36529 1.36659 1.37967 1.38888 1.39186 Alpha virt. eigenvalues -- 1.42647 1.43542 1.45046 1.46065 1.46441 Alpha virt. eigenvalues -- 1.50663 1.51377 1.54404 1.55473 1.56348 Alpha virt. eigenvalues -- 1.57014 1.59764 1.61035 1.62381 1.63591 Alpha virt. eigenvalues -- 1.68962 1.69183 1.69736 1.72076 1.73369 Alpha virt. eigenvalues -- 1.73887 1.76919 1.78516 1.80242 1.83254 Alpha virt. eigenvalues -- 1.87084 1.88190 1.95046 1.96123 2.02852 Alpha virt. eigenvalues -- 2.05059 2.06866 2.09323 2.11337 2.11622 Alpha virt. eigenvalues -- 2.15709 2.16971 2.18967 2.19974 2.20678 Alpha virt. eigenvalues -- 2.22751 2.24640 2.26212 2.26349 2.28843 Alpha virt. eigenvalues -- 2.31584 2.33184 2.34884 2.37007 2.37698 Alpha virt. eigenvalues -- 2.39289 2.41617 2.44972 2.45174 2.46142 Alpha virt. eigenvalues -- 2.48113 2.49180 2.52762 2.53392 2.53603 Alpha virt. eigenvalues -- 2.55710 2.55745 2.58200 2.60236 2.60781 Alpha virt. eigenvalues -- 2.62387 2.62464 2.65414 2.66962 2.67577 Alpha virt. eigenvalues -- 2.69352 2.70940 2.73010 2.74491 2.74982 Alpha virt. eigenvalues -- 2.75751 2.78179 2.79971 2.80849 2.81562 Alpha virt. eigenvalues -- 2.83881 2.85663 2.86710 2.86986 2.88526 Alpha virt. eigenvalues -- 2.89974 2.90705 2.93201 2.93501 2.94136 Alpha virt. eigenvalues -- 2.94347 2.95776 2.97882 2.98473 3.00621 Alpha virt. eigenvalues -- 3.01239 3.01813 3.04010 3.05499 3.06459 Alpha virt. eigenvalues -- 3.06585 3.07449 3.09074 3.09667 3.10140 Alpha virt. eigenvalues -- 3.12000 3.12803 3.14043 3.15410 3.15524 Alpha virt. eigenvalues -- 3.16992 3.18269 3.19699 3.21304 3.21915 Alpha virt. eigenvalues -- 3.22303 3.24373 3.25220 3.26040 3.27969 Alpha virt. eigenvalues -- 3.28423 3.30077 3.31317 3.32210 3.33922 Alpha virt. eigenvalues -- 3.34688 3.35852 3.36947 3.37282 3.38624 Alpha virt. eigenvalues -- 3.39047 3.41159 3.41594 3.43679 3.44426 Alpha virt. eigenvalues -- 3.45085 3.46921 3.48047 3.48460 3.49112 Alpha virt. eigenvalues -- 3.52651 3.53529 3.54953 3.57268 3.57307 Alpha virt. eigenvalues -- 3.59026 3.61318 3.63172 3.63546 3.64746 Alpha virt. eigenvalues -- 3.65996 3.66428 3.66775 3.67188 3.74373 Alpha virt. eigenvalues -- 3.74409 3.76159 3.77152 3.78678 3.80395 Alpha virt. eigenvalues -- 3.80655 3.81838 3.84779 3.85321 3.86925 Alpha virt. eigenvalues -- 3.88143 3.88723 3.90312 3.93041 3.93657 Alpha virt. eigenvalues -- 3.94816 3.96443 3.96677 3.99770 4.00731 Alpha virt. eigenvalues -- 4.01925 4.02105 4.02465 4.06177 4.07094 Alpha virt. eigenvalues -- 4.10143 4.11320 4.11808 4.12687 4.13539 Alpha virt. eigenvalues -- 4.14376 4.15906 4.16835 4.18641 4.20987 Alpha virt. eigenvalues -- 4.21078 4.22659 4.22729 4.25878 4.27302 Alpha virt. eigenvalues -- 4.28631 4.29338 4.29898 4.31718 4.34594 Alpha virt. eigenvalues -- 4.35208 4.36051 4.37247 4.39870 4.40630 Alpha virt. eigenvalues -- 4.46382 4.46485 4.47249 4.50806 4.52570 Alpha virt. eigenvalues -- 4.53253 4.57910 4.57973 4.59315 4.62222 Alpha virt. eigenvalues -- 4.64553 4.67220 4.67456 4.72671 4.75130 Alpha virt. eigenvalues -- 4.77255 4.78797 4.81680 4.83051 4.90819 Alpha virt. eigenvalues -- 4.92446 4.94494 4.95317 5.00301 5.01641 Alpha virt. eigenvalues -- 5.02494 5.04232 5.06753 5.09461 5.10357 Alpha virt. eigenvalues -- 5.13619 5.15062 5.15378 5.18015 5.18658 Alpha virt. eigenvalues -- 5.20007 5.20149 5.22938 5.29000 5.29531 Alpha virt. eigenvalues -- 5.34291 5.35796 5.37267 5.42629 5.43137 Alpha virt. eigenvalues -- 5.44221 5.49005 5.54023 5.55109 5.60774 Alpha virt. eigenvalues -- 5.61887 5.64988 5.70839 5.71501 5.73230 Alpha virt. eigenvalues -- 5.75650 5.79462 5.83956 5.87884 5.97564 Alpha virt. eigenvalues -- 5.97886 6.01897 6.06324 6.10308 6.23572 Alpha virt. eigenvalues -- 6.24836 6.27638 6.29000 6.33122 6.37845 Alpha virt. eigenvalues -- 6.37879 6.42656 6.44116 6.58409 6.69448 Alpha virt. eigenvalues -- 6.71693 6.76775 6.82131 6.83008 6.87098 Alpha virt. eigenvalues -- 6.94950 7.03486 7.04027 7.11685 7.19967 Alpha virt. eigenvalues -- 7.28499 7.35820 9.19173 10.34856 10.39779 Alpha virt. eigenvalues -- 11.38523 11.61248 12.08854 12.83763 13.26804 Alpha virt. eigenvalues -- 13.43784 13.49919 13.85167 14.30236 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.114987 0.323933 -0.075337 -0.075273 0.323789 -0.030299 2 C 0.323933 5.225104 0.437773 -0.084240 -0.140895 0.007474 3 C -0.075337 0.437773 5.101528 0.489586 -0.084214 0.004319 4 C -0.075273 -0.084240 0.489586 5.101375 0.437904 -0.034269 5 C 0.323789 -0.140895 -0.084214 0.437904 5.225278 0.392379 6 H -0.030299 0.007474 0.004319 -0.034269 0.392379 0.476089 7 H 0.005628 0.006778 -0.042537 0.416641 -0.041288 -0.002421 8 H 0.005632 -0.041286 0.416623 -0.042499 0.006768 -0.000150 9 H -0.030293 0.392319 -0.034287 0.004327 0.007466 -0.000147 10 H 0.387653 -0.026977 -0.004061 -0.004072 -0.026908 -0.001238 11 H 0.425187 -0.032755 0.006725 0.006720 -0.032711 -0.000965 12 C -0.018987 0.100695 -0.017027 -0.036506 -0.039379 0.002799 13 C -0.019119 -0.039279 -0.036446 -0.016945 0.100583 -0.020339 14 H 0.001734 0.001589 0.000928 -0.007380 -0.012085 0.000884 15 C -0.003921 0.003188 0.002208 -0.001765 -0.002764 0.002864 16 O -0.001678 0.000142 0.000013 0.000067 -0.003551 0.005982 17 O -0.001525 -0.001838 -0.000344 -0.000346 -0.001844 0.000335 18 C -0.003975 -0.002692 -0.001763 0.002219 0.003195 -0.000125 19 O -0.001691 -0.003524 0.000068 0.000013 0.000144 0.000008 20 H 0.001730 -0.012026 -0.007349 0.000927 0.001591 -0.000132 7 8 9 10 11 12 1 C 0.005628 0.005632 -0.030293 0.387653 0.425187 -0.018987 2 C 0.006778 -0.041286 0.392319 -0.026977 -0.032755 0.100695 3 C -0.042537 0.416623 -0.034287 -0.004061 0.006725 -0.017027 4 C 0.416641 -0.042499 0.004327 -0.004072 0.006720 -0.036506 5 C -0.041288 0.006768 0.007466 -0.026908 -0.032711 -0.039379 6 H -0.002421 -0.000150 -0.000147 -0.001238 -0.000965 0.002799 7 H 0.505738 -0.002477 -0.000150 -0.000346 -0.000133 0.000091 8 H -0.002477 0.505606 -0.002422 -0.000346 -0.000132 0.000126 9 H -0.000150 -0.002422 0.476306 -0.001228 -0.000967 -0.020298 10 H -0.000346 -0.000346 -0.001228 0.503670 -0.023576 0.005989 11 H -0.000133 -0.000132 -0.000967 -0.023576 0.474295 -0.010666 12 C 0.000091 0.000126 -0.020298 0.005989 -0.010666 5.878021 13 C 0.000125 0.000088 0.002807 0.005979 -0.010535 0.078840 14 H 0.000599 -0.000030 -0.000132 -0.000038 -0.000149 -0.019274 15 C -0.000017 0.000026 -0.000127 -0.000289 0.002405 -0.040153 16 O 0.000007 0.000001 0.000008 -0.000106 0.000090 0.009294 17 O 0.000003 0.000003 0.000336 0.000104 0.005768 -0.124686 18 C 0.000026 -0.000018 0.002872 -0.000289 0.002425 0.239804 19 O 0.000001 0.000007 0.005949 -0.000106 0.000094 -0.099615 20 H -0.000030 0.000596 0.000873 -0.000037 -0.000148 0.355175 13 14 15 16 17 18 1 C -0.019119 0.001734 -0.003921 -0.001678 -0.001525 -0.003975 2 C -0.039279 0.001589 0.003188 0.000142 -0.001838 -0.002692 3 C -0.036446 0.000928 0.002208 0.000013 -0.000344 -0.001763 4 C -0.016945 -0.007380 -0.001765 0.000067 -0.000346 0.002219 5 C 0.100583 -0.012085 -0.002764 -0.003551 -0.001844 0.003195 6 H -0.020339 0.000884 0.002864 0.005982 0.000335 -0.000125 7 H 0.000125 0.000599 -0.000017 0.000007 0.000003 0.000026 8 H 0.000088 -0.000030 0.000026 0.000001 0.000003 -0.000018 9 H 0.002807 -0.000132 -0.000127 0.000008 0.000336 0.002872 10 H 0.005979 -0.000038 -0.000289 -0.000106 0.000104 -0.000289 11 H -0.010535 -0.000149 0.002405 0.000090 0.005768 0.002425 12 C 0.078840 -0.019274 -0.040153 0.009294 -0.124686 0.239804 13 C 5.877793 0.355270 0.239492 -0.099704 -0.124717 -0.040321 14 H 0.355270 0.475640 -0.012828 -0.000055 0.002761 0.003900 15 C 0.239492 -0.012828 4.369212 0.789343 0.363771 -0.035923 16 O -0.099704 -0.000055 0.789343 7.687059 -0.089233 0.000662 17 O -0.124717 0.002761 0.363771 -0.089233 7.882759 0.363404 18 C -0.040321 0.003900 -0.035923 0.000662 0.363404 4.369214 19 O 0.009289 -0.000070 0.000671 -0.000071 -0.089260 0.789389 20 H -0.019269 -0.002564 0.003894 -0.000070 0.002767 -0.012876 19 20 1 C -0.001691 0.001730 2 C -0.003524 -0.012026 3 C 0.000068 -0.007349 4 C 0.000013 0.000927 5 C 0.000144 0.001591 6 H 0.000008 -0.000132 7 H 0.000001 -0.000030 8 H 0.000007 0.000596 9 H 0.005949 0.000873 10 H -0.000106 -0.000037 11 H 0.000094 -0.000148 12 C -0.099615 0.355175 13 C 0.009289 -0.019269 14 H -0.000070 -0.002564 15 C 0.000671 0.003894 16 O -0.000071 -0.000070 17 O -0.089260 0.002767 18 C 0.789389 -0.012876 19 O 7.686885 -0.000058 20 H -0.000058 0.476136 Mulliken charges: 1 1 C -0.328175 2 C -0.113484 3 C -0.156405 4 C -0.156484 5 C -0.113461 6 H 0.196950 7 H 0.153761 8 H 0.153886 9 H 0.196788 10 H 0.186221 11 H 0.189026 12 C -0.244244 13 C -0.243591 14 H 0.211299 15 C 0.320711 16 O -0.298200 17 O -0.188217 18 C 0.320872 19 O -0.298124 20 H 0.210872 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.047072 2 C 0.083304 3 C -0.002519 4 C -0.002723 5 C 0.083489 12 C -0.033372 13 C -0.032293 15 C 0.320711 16 O -0.298200 17 O -0.188217 18 C 0.320872 19 O -0.298124 APT charges: 1 1 C -0.609332 2 C -0.394169 3 C -0.560622 4 C -0.560930 5 C -0.393793 6 H 0.445935 7 H 0.635819 8 H 0.635902 9 H 0.445861 10 H 0.320291 11 H 0.304311 12 C -0.507335 13 C -0.507148 14 H 0.531803 15 C -0.637175 16 O 0.449495 17 O 0.057020 18 C -0.636094 19 O 0.448793 20 H 0.531371 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015269 2 C 0.051692 3 C 0.075280 4 C 0.074889 5 C 0.052142 12 C 0.024036 13 C 0.024655 15 C -0.637175 16 O 0.449495 17 O 0.057020 18 C -0.636094 19 O 0.448793 Electronic spatial extent (au): = 2479.5606 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.4662 Y= -2.6687 Z= 2.3225 Tot= 5.6976 Quadrupole moment (field-independent basis, Debye-Ang): XX= -75.2921 YY= -77.3800 ZZ= -70.5388 XY= 9.9852 XZ= 5.1970 YZ= 7.3862 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8884 YY= -2.9764 ZZ= 3.8648 XY= 9.9852 XZ= 5.1970 YZ= 7.3862 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 57.7672 YYY= -338.3689 ZZZ= -89.7283 XYY= 20.8019 XXY= -120.5669 XXZ= -47.6808 XZZ= 19.5791 YZZ= -122.8674 YYZ= -8.8841 XYZ= 8.4576 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -876.0152 YYYY= -1732.6918 ZZZZ= -666.2866 XXXY= 271.1030 XXXZ= 76.7333 YYYX= 220.1587 YYYZ= 57.6818 ZZZX= 46.8739 ZZZY= -14.9907 XXYY= -450.8805 XXZZ= -273.4995 YYZZ= -451.2642 XXYZ= -42.6072 YYXZ= 15.7989 ZZXY= 84.8415 N-N= 7.064425381029D+02 E-N=-2.750713172858D+03 KE= 5.701941519792D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 156.552 -13.867 142.259 -15.868 -21.086 150.924 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000300506 -0.000203904 0.000007285 2 6 -0.000363323 0.000091912 -0.000275761 3 6 -0.000089670 0.000045578 0.000432079 4 6 0.000330013 0.000218664 -0.000112124 5 6 -0.000275571 -0.000033214 -0.000099164 6 1 -0.000005602 -0.000014463 0.000067344 7 1 -0.000086089 -0.000054033 -0.000036410 8 1 0.000019767 0.000003877 -0.000089462 9 1 -0.000009912 0.000070433 -0.000034036 10 1 0.000041621 -0.000002992 0.000003213 11 1 0.000033077 0.000079236 0.000050925 12 6 -0.000156738 -0.000249952 0.000201215 13 6 0.000210649 -0.000030166 -0.000280283 14 1 -0.000000312 0.000010461 0.000122164 15 6 -0.000021821 -0.000132306 0.000028927 16 8 0.000022997 0.000008823 -0.000009286 17 8 -0.000108563 0.000080608 0.000030470 18 6 0.000205083 0.000109265 -0.000070291 19 8 -0.000088824 -0.000021630 0.000078884 20 1 0.000042710 0.000023803 -0.000015689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432079 RMS 0.000142914 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000061( 1) 3 C 2 -0.000056( 2) 1 -0.000566( 20) 4 C 3 0.000151( 3) 2 -0.000969( 21) 1 -0.000104( 38) 0 5 C 4 0.000181( 4) 3 -0.000587( 22) 2 -0.000004( 39) 0 6 H 5 -0.000067( 5) 4 -0.000035( 23) 3 0.000073( 40) 0 7 H 4 -0.000096( 6) 5 -0.000034( 24) 6 -0.000077( 41) 0 8 H 3 -0.000078( 7) 2 0.000095( 25) 1 0.000022( 42) 0 9 H 2 -0.000034( 8) 3 0.000097( 26) 4 0.000089( 43) 0 10 H 1 0.000006( 9) 2 -0.000011( 27) 3 -0.000082( 44) 0 11 H 1 -0.000020( 10) 2 -0.000096( 28) 3 0.000156( 45) 0 12 C 2 -0.000210( 11) 3 -0.000882( 29) 4 0.000094( 46) 0 13 C 12 0.000124( 12) 2 -0.000485( 30) 3 0.000077( 47) 0 14 H 13 0.000009( 13) 12 -0.000247( 31) 2 0.000302( 48) 0 15 C 13 0.000019( 14) 12 -0.000219( 32) 14 0.000108( 49) 0 16 O 15 0.000016( 15) 13 -0.000046( 33) 12 -0.000005( 50) 0 17 O 15 0.000093( 16) 13 0.000084( 34) 12 0.000242( 51) 0 18 C 12 -0.000110( 17) 13 -0.000103( 35) 14 -0.000215( 52) 0 19 O 18 0.000118( 18) 12 -0.000051( 36) 13 0.000011( 53) 0 20 H 12 -0.000005( 19) 13 -0.000104( 37) 14 0.000004( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000968518 RMS 0.000245420 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 0.3133 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 0.173160 -1.615295 -0.480356 2 6 0 0.168862 -1.595238 1.019730 3 6 0 1.511753 -1.614977 1.419947 4 6 0 2.304543 -1.212020 0.355010 5 6 0 1.480708 -0.928039 -0.742714 6 1 0 1.835667 -0.682498 -1.733609 7 1 0 3.365456 -1.015960 0.401246 8 1 0 1.855342 -1.783695 2.429704 9 1 0 -0.658732 -1.950109 1.617387 10 1 0 0.286460 -2.660839 -0.791795 11 1 0 -0.702862 -1.216904 -0.981612 12 6 0 -0.080785 0.560830 1.061057 13 6 0 0.717263 0.964854 -0.008709 14 1 0 1.668673 1.464764 0.043279 15 6 0 -0.192848 1.285557 -1.131667 16 8 0 0.047571 1.694046 -2.221444 17 8 0 -1.488905 0.997404 -0.733603 18 6 0 -1.486953 0.629404 0.603060 19 8 0 -2.496558 0.404283 1.188070 20 1 0 0.126959 0.684376 2.109560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500227 0.000000 3 C 2.324432 1.401399 0.000000 4 C 2.324492 2.269327 1.387437 0.000000 5 C 1.500278 2.296150 2.269350 1.401552 0.000000 6 H 2.281378 3.345476 3.304444 2.205123 1.080814 7 H 3.365588 3.307008 2.198360 1.079867 2.206502 8 H 3.365493 2.206299 1.079874 2.198397 3.307073 9 H 2.281375 1.080759 2.205063 3.304448 3.345431 10 H 1.096810 2.104984 2.736233 2.736220 2.105050 11 H 1.085075 2.215494 3.290968 3.291059 2.215512 12 C 2.678799 2.170867 2.720131 3.054716 2.812220 13 C 2.678744 2.812917 3.054145 2.718553 2.169022 14 H 3.463744 3.544927 3.377076 2.768877 2.525594 15 C 2.995515 3.613630 4.222499 3.832109 2.802157 16 O 3.741510 4.619449 5.133536 4.491910 3.334044 17 O 3.106894 3.541774 4.523965 4.522929 3.539211 18 C 2.994735 2.804348 3.833639 4.222299 3.611613 19 O 3.740286 3.336299 4.494189 5.133907 4.617538 20 H 3.463855 2.527079 2.771326 3.378851 3.545136 6 7 8 9 10 6 H 0.000000 7 H 2.647463 0.000000 8 H 4.306530 2.642821 0.000000 9 H 4.365552 4.306475 2.647286 0.000000 10 H 2.683448 3.689064 3.689014 2.683781 0.000000 11 H 2.700967 4.301615 4.301481 2.700802 1.760607 12 C 3.609544 3.846842 3.334454 2.635971 3.734579 13 C 2.634365 3.332359 3.846505 3.610340 3.734229 14 H 2.792123 3.026749 4.035140 4.422216 4.430403 15 C 2.889714 4.506477 5.128231 4.271285 3.989899 16 O 3.013840 5.023047 6.082425 5.339977 4.589770 17 O 3.856795 5.376462 5.378198 3.860592 4.066700 18 C 4.268596 5.127750 4.508948 2.892869 3.989525 19 O 5.337179 6.082713 5.026723 3.017462 4.589121 20 H 4.422440 4.036997 3.030046 2.792858 4.431001 11 12 13 14 15 11 H 0.000000 12 C 2.778456 0.000000 13 C 2.779094 1.394458 0.000000 14 H 3.723698 2.216658 1.076009 0.000000 15 C 2.558309 2.312104 1.480603 2.208591 0.000000 16 O 3.251763 3.474977 2.424130 2.794551 1.188393 17 O 2.362738 2.322543 2.322436 3.285160 1.386092 18 C 2.556333 1.480463 2.312002 3.311972 2.261531 19 O 3.248556 2.424170 3.474934 4.447957 3.385987 20 H 3.722743 1.076002 2.216797 2.693586 3.311985 16 17 18 19 20 16 O 0.000000 17 O 2.249387 0.000000 18 C 3.386155 1.386397 0.000000 19 O 4.445320 2.249441 1.188369 0.000000 20 H 4.447846 3.285206 2.208455 2.794716 0.000000 Symmetry turned off by external request. Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5246295 1.0066650 0.7310940 Standard basis: CC-pVTZ (5D, 7F) 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 707.3910206021 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 472 RedAO= T EigKep= 7.45D-05 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Initial guess from the checkpoint file: "/scratch/webmo-5066/567543/Gau-5527.chk" B after Tr= 0.329656 -3.055264 -0.906979 Rot= 1.000000 0.000019 0.000009 -0.000024 Ang= 0.00 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RM062X) = -573.360907427 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0056 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 472 NBasis= 472 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 472 NOA= 43 NOB= 43 NVA= 429 NVB= 429 **** Warning!!: The largest alpha MO coefficient is 0.22487270D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000167706 -0.000243988 -0.000087476 2 6 -0.001593453 0.004066077 -0.000188181 3 6 0.000797763 0.000350064 0.000260184 4 6 0.000385446 0.000111240 0.000837530 5 6 -0.001955738 0.003793083 0.000591127 6 1 -0.000065009 0.000048480 0.000142070 7 1 -0.000082976 -0.000144847 -0.000032637 8 1 0.000056217 -0.000069301 -0.000125611 9 1 0.000010129 0.000165943 -0.000065455 10 1 0.000141687 0.000059659 0.000097671 11 1 0.000017407 -0.000019252 0.000003451 12 6 -0.000113335 -0.004644912 0.000624968 13 6 0.002068770 -0.003569561 -0.002290999 14 1 -0.000322334 -0.000025809 0.000160124 15 6 0.000186843 -0.000472524 -0.000178278 16 8 -0.000055107 0.000238604 0.000107803 17 8 0.000230717 0.000318858 0.000378705 18 6 0.000214426 -0.000337160 -0.000009090 19 8 -0.000083256 0.000249779 0.000096324 20 1 -0.000005905 0.000125567 -0.000322229 ------------------------------------------------------------------- Cartesian Forces: Max 0.004644912 RMS 0.001190209 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000014( 1) 3 C 2 -0.000344( 2) 1 -0.000695( 20) 4 C 3 -0.001057( 3) 2 -0.005280( 21) 1 0.000154( 38) 0 5 C 4 0.001332( 4) 3 -0.002892( 22) 2 0.010350( 39) 0 6 H 5 -0.000140( 5) 4 0.000039( 23) 3 0.000075( 40) 0 7 H 4 -0.000110( 6) 5 0.000041( 24) 6 -0.000214( 41) 0 8 H 3 -0.000089( 7) 2 0.000172( 25) 1 0.000156( 42) 0 9 H 2 -0.000097( 8) 3 0.000163( 26) 4 0.000212( 43) 0 10 H 1 -0.000072( 9) 2 -0.000166( 27) 3 -0.000291( 44) 0 11 H 1 -0.000023( 10) 2 0.000016( 28) 3 -0.000018( 45) 0 12 C 2 -0.008335( 11) 3 -0.008008( 29) 4 0.016832( 46) 0 13 C 12 0.001588( 12) 2 -0.011447( 30) 3 0.000257( 47) 0 14 H 13 -0.000294( 13) 12 -0.000346( 31) 2 0.000887( 48) 0 15 C 13 -0.000440( 14) 12 -0.000573( 32) 14 0.001198( 49) 0 16 O 15 -0.000029( 15) 13 0.000055( 33) 12 -0.000454( 50) 0 17 O 15 -0.000175( 16) 13 -0.000858( 34) 12 0.000998( 51) 0 18 C 12 -0.000155( 17) 13 0.000135( 35) 14 -0.000064( 52) 0 19 O 18 0.000070( 18) 12 0.000035( 36) 13 0.000464( 53) 0 20 H 12 -0.000305( 19) 13 -0.000241( 37) 14 0.000181( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.016831563 RMS 0.003608407 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 = 0.000003843 at pt 39 Maximum DWI gradient std dev = 0.099776858 at pt 6 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.173686 -1.616081 -0.480541 2 6 0 0.168445 -1.595230 1.019285 3 6 0 1.511699 -1.614734 1.420273 4 6 0 2.304753 -1.211860 0.355126 5 6 0 1.480522 -0.928272 -0.742870 6 1 0 1.835782 -0.683693 -1.733746 7 1 0 3.365657 -1.016493 0.400720 8 1 0 1.855467 -1.783594 2.429803 9 1 0 -0.659343 -1.950113 1.616488 10 1 0 0.286474 -2.661353 -0.792500 11 1 0 -0.702074 -1.216516 -0.981276 12 6 0 -0.081008 0.560743 1.061411 13 6 0 0.717544 0.965070 -0.008931 14 1 0 1.668269 1.465410 0.044737 15 6 0 -0.192914 1.285656 -1.131660 16 8 0 0.047580 1.693919 -2.221465 17 8 0 -1.489034 0.997597 -0.733512 18 6 0 -1.486964 0.629798 0.603135 19 8 0 -2.496525 0.404234 1.188136 20 1 0 0.127391 0.685128 2.109325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499980 0.000000 3 C 2.324516 1.401964 0.000000 4 C 2.324474 2.269778 1.387725 0.000000 5 C 1.499906 2.295990 2.269668 1.401918 0.000000 6 H 2.280884 3.345160 3.304498 2.205058 1.080678 7 H 3.365235 3.307525 2.198759 1.079706 2.206653 8 H 3.365494 2.207053 1.079740 2.198413 3.307266 9 H 2.281019 1.080660 2.205539 3.304833 3.345109 10 H 1.096646 2.105496 2.737326 2.737065 2.105180 11 H 1.085054 2.214378 3.290411 3.290441 2.214418 12 C 2.679748 2.170766 2.719963 3.054966 2.812645 13 C 2.679652 2.813161 3.054291 2.718602 2.169228 14 H 3.464864 3.544959 3.376966 2.769338 2.526913 15 C 2.996402 3.613399 4.222598 3.832292 2.802324 16 O 3.742034 4.619045 5.133526 4.491904 3.333985 17 O 3.108046 3.541510 4.524099 4.523235 3.539396 18 C 2.996011 2.804338 3.833747 4.222598 3.611825 19 O 3.741148 3.335931 4.493994 5.133999 4.617495 20 H 3.464840 2.527827 2.771366 3.378859 3.545285 6 7 8 9 10 6 H 0.000000 7 H 2.647115 0.000000 8 H 4.306427 2.643160 0.000000 9 H 4.365036 4.307013 2.648297 0.000000 10 H 2.682805 3.689269 3.689910 2.683963 0.000000 11 H 2.700153 4.300739 4.300936 2.699698 1.760800 12 C 3.610487 3.847556 3.334418 2.635713 3.735496 13 C 2.635122 3.332703 3.846744 3.610553 3.735070 14 H 2.794586 3.027820 4.034799 4.421988 4.431760 15 C 2.890753 4.506829 5.128369 4.270840 3.990454 16 O 3.014727 5.023129 6.082421 5.339344 4.589924 17 O 3.857669 5.376902 5.378408 3.860037 4.067410 18 C 4.269299 5.128272 4.509215 2.892712 3.990558 19 O 5.337591 6.083064 5.026745 3.016899 4.589752 20 H 4.422836 4.037476 3.030436 2.793982 4.432249 11 12 13 14 15 11 H 0.000000 12 C 2.777939 0.000000 13 C 2.778504 1.395276 0.000000 14 H 3.723433 2.216307 1.075685 0.000000 15 C 2.557875 2.312484 1.480618 2.209123 0.000000 16 O 3.251258 3.475327 2.423919 2.795447 1.188356 17 O 2.362835 2.322742 2.322727 3.285283 1.386156 18 C 2.556420 1.480371 2.312333 3.311427 2.261466 19 O 3.248574 2.423898 3.475305 4.447355 3.385998 20 H 3.722375 1.075651 2.216677 2.691778 3.311679 16 17 18 19 20 16 O 0.000000 17 O 2.249456 0.000000 18 C 3.386080 1.386328 0.000000 19 O 4.445350 2.249411 1.188411 0.000000 20 H 4.447446 3.285147 2.208577 2.795072 0.000000 Symmetry turned off by external request. Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5244122 1.0065434 0.7310625 Standard basis: CC-pVTZ (5D, 7F) 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 707.3520688876 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 472 RedAO= T EigKep= 7.46D-05 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Initial guess from the checkpoint file: "/scratch/webmo-5066/567543/Gau-5527.chk" B after Tr= 0.000008 -0.000002 -0.000007 Rot= 1.000000 0.000000 0.000005 0.000005 Ang= 0.00 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RM062X) = -573.360909041 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0056 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 472 NBasis= 472 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 472 NOA= 43 NOB= 43 NVA= 429 NVB= 429 **** Warning!!: The largest alpha MO coefficient is 0.22562311D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000137299 0.000097556 -0.000122562 2 6 -0.001139881 0.004141519 0.000075827 3 6 0.000729842 0.000412949 -0.000212287 4 6 -0.000062445 -0.000042476 0.000921725 5 6 -0.001615607 0.003856560 0.000853181 6 1 -0.000049516 0.000103521 0.000051493 7 1 0.000008567 -0.000089298 0.000017655 8 1 0.000035679 -0.000063327 -0.000026744 9 1 -0.000024095 0.000134345 -0.000012345 10 1 0.000158546 -0.000007002 0.000111384 11 1 -0.000037527 -0.000110222 -0.000077750 12 6 0.000227452 -0.004597081 -0.000162607 13 6 0.001475752 -0.003993212 -0.001831063 14 1 -0.000108115 0.000063256 0.000034260 15 6 0.000299695 -0.000436900 -0.000143228 16 8 -0.000096105 0.000269871 0.000024538 17 8 0.000332082 0.000328166 0.000388871 18 6 0.000121767 -0.000485212 0.000106696 19 8 -0.000095579 0.000308162 0.000068567 20 1 -0.000023214 0.000108827 -0.000065612 ------------------------------------------------------------------- Cartesian Forces: Max 0.004597081 RMS 0.001170942 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000089( 1) 3 C 2 -0.000449( 2) 1 0.000200( 20) 4 C 3 -0.001286( 3) 2 -0.004208( 21) 1 -0.000179( 38) 0 5 C 4 0.001011( 4) 3 -0.002272( 22) 2 0.010621( 39) 0 6 H 5 -0.000039( 5) 4 0.000076( 23) 3 -0.000062( 40) 0 7 H 4 -0.000007( 6) 5 0.000100( 24) 6 -0.000128( 41) 0 8 H 3 -0.000004( 7) 2 0.000072( 25) 1 0.000115( 42) 0 9 H 2 -0.000031( 8) 3 0.000111( 26) 4 0.000203( 43) 0 10 H 1 -0.000011( 9) 2 -0.000234( 27) 3 -0.000312( 44) 0 11 H 1 0.000025( 10) 2 0.000153( 28) 3 -0.000211( 45) 0 12 C 2 -0.008654( 11) 3 -0.007924( 29) 4 0.017759( 46) 0 13 C 12 0.001168( 12) 2 -0.011869( 30) 3 0.000414( 47) 0 14 H 13 -0.000068( 13) 12 -0.000073( 31) 2 0.000953( 48) 0 15 C 13 -0.000501( 14) 12 -0.000317( 32) 14 0.001326( 49) 0 16 O 15 0.000050( 15) 13 0.000185( 33) 12 -0.000464( 50) 0 17 O 15 -0.000268( 16) 13 -0.000964( 34) 12 0.001001( 51) 0 18 C 12 -0.000085( 17) 13 0.000429( 35) 14 0.000032( 52) 0 19 O 18 0.000055( 18) 12 0.000128( 36) 13 0.000548( 53) 0 20 H 12 -0.000059( 19) 13 -0.000083( 37) 14 0.000172( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.017759195 RMS 0.003702528 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000001110 Magnitude of corrector gradient = 0.0090421690 Magnitude of analytic gradient = 0.0090700757 Magnitude of difference = 0.0001119656 Angle between gradients (degrees)= 0.6860 Pt 1 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003699 at pt 39 Maximum DWI gradient std dev = 0.105819768 at pt 6 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31275 NET REACTION COORDINATE UP TO THIS POINT = 0.31275 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.172799 -1.615316 -0.481121 2 6 0 0.162706 -1.573562 1.019860 3 6 0 1.515431 -1.612735 1.419085 4 6 0 2.304382 -1.212115 0.359783 5 6 0 1.472112 -0.908004 -0.738227 6 1 0 1.832679 -0.676532 -1.730819 7 1 0 3.366378 -1.021936 0.401970 8 1 0 1.857858 -1.787729 2.428058 9 1 0 -0.660721 -1.941420 1.615983 10 1 0 0.296434 -2.661188 -0.785186 11 1 0 -0.704360 -1.223474 -0.985931 12 6 0 -0.079682 0.536768 1.060278 13 6 0 0.724997 0.944012 -0.018377 14 1 0 1.662889 1.469613 0.046565 15 6 0 -0.191327 1.283318 -1.132426 16 8 0 0.047173 1.695040 -2.221372 17 8 0 -1.487707 0.998832 -0.732016 18 6 0 -1.486309 0.627091 0.603672 19 8 0 -2.496924 0.405457 1.188371 20 1 0 0.125980 0.691630 2.106107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501595 0.000000 3 C 2.326682 1.410950 0.000000 4 C 2.326658 2.270049 1.380239 0.000000 5 C 1.501535 2.290935 2.269916 1.410951 0.000000 6 H 2.279970 3.340615 3.301366 2.209066 1.081123 7 H 3.366140 3.309017 2.193073 1.079715 2.213882 8 H 3.366373 2.214143 1.079771 2.192823 3.308787 9 H 2.280119 1.081071 2.209625 3.301781 3.340543 10 H 1.096171 2.111636 2.728373 2.728116 2.111416 11 H 1.085257 2.213044 3.295922 3.295998 2.213122 12 C 2.659158 2.124588 2.700646 3.038592 2.780296 13 C 2.658800 2.780699 3.037769 2.699323 2.122811 14 H 3.466354 3.529698 3.377340 2.775119 2.511047 15 C 2.993137 3.594363 4.220232 3.831767 2.779265 16 O 3.742019 4.604638 5.133233 4.495431 3.317529 17 O 3.107088 3.522803 4.523976 4.523301 3.520879 18 C 2.992959 2.781247 3.833036 4.220367 3.592974 19 O 3.741409 3.319418 4.497257 5.133773 4.603281 20 H 3.466690 2.512444 2.777170 3.379250 3.530033 6 7 8 9 10 6 H 0.000000 7 H 2.649590 0.000000 8 H 4.304840 2.639527 0.000000 9 H 4.360971 4.305439 2.650722 0.000000 10 H 2.682001 3.677097 3.677759 2.683248 0.000000 11 H 2.700106 4.305555 4.305655 2.699501 1.763210 12 C 3.594363 3.839044 3.320868 2.605347 3.711350 13 C 2.604915 3.319418 3.838076 3.594033 3.710678 14 H 2.791750 3.039080 4.039777 4.415585 4.429733 15 C 2.880223 4.508418 5.129087 4.262983 3.989689 16 O 3.008824 5.028021 6.084854 5.333877 4.593635 17 O 3.850898 5.378807 5.379943 3.852543 4.072068 18 C 4.262037 5.129186 4.510343 2.881601 3.989973 19 O 5.332713 6.085572 5.031005 3.010369 4.593700 20 H 4.416638 4.042347 3.041426 2.791429 4.430578 11 12 13 14 15 11 H 0.000000 12 C 2.770496 0.000000 13 C 2.770780 1.406006 0.000000 14 H 3.731305 2.221344 1.077086 0.000000 15 C 2.562943 2.318998 1.481851 2.205185 0.000000 16 O 3.257121 3.482371 2.424185 2.793723 1.188359 17 O 2.369969 2.325587 2.325585 3.279341 1.386312 18 C 2.561811 1.481637 2.318892 3.307213 2.263106 19 O 3.254887 2.424192 3.482392 4.442993 3.387110 20 H 3.730656 1.077051 2.221700 2.684969 3.307397 16 17 18 19 20 16 O 0.000000 17 O 2.249165 0.000000 18 C 3.387175 1.386454 0.000000 19 O 4.445424 2.249110 1.188417 0.000000 20 H 4.442985 3.279222 2.204757 2.793521 0.000000 Symmetry turned off by external request. Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5296712 1.0112654 0.7325071 Standard basis: CC-pVTZ (5D, 7F) 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 708.2488203155 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 472 RedAO= T EigKep= 7.52D-05 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Initial guess from the checkpoint file: "/scratch/webmo-5066/567543/Gau-5527.chk" B after Tr= -0.000007 0.000105 0.000028 Rot= 1.000000 0.000025 0.000018 -0.000021 Ang= 0.00 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RM062X) = -573.362221976 A.U. after 13 cycles NFock= 13 Conv=0.73D-08 -V/T= 2.0057 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 472 NBasis= 472 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 472 NOA= 43 NOB= 43 NVA= 429 NVB= 429 **** Warning!!: The largest alpha MO coefficient is 0.23096654D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000215976 -0.000208723 -0.000285596 2 6 -0.002814204 0.009179588 0.000206136 3 6 0.001900765 0.000695896 -0.000263017 4 6 0.000177472 -0.000203724 0.002112836 5 6 -0.003768871 0.008768841 0.001639392 6 1 -0.000125969 0.000119928 0.000174585 7 1 0.000012584 -0.000214425 0.000013551 8 1 0.000084717 -0.000181479 -0.000089172 9 1 0.000061211 0.000205789 -0.000091945 10 1 0.000233248 0.000112785 0.000211175 11 1 -0.000046591 -0.000233795 -0.000128710 12 6 0.000117638 -0.010097729 0.000924370 13 6 0.004246085 -0.008137174 -0.004596998 14 1 -0.000713919 -0.000081983 0.000087219 15 6 0.000432609 -0.000730270 -0.000468392 16 8 -0.000188376 0.000478526 0.000215415 17 8 0.000742665 0.000665192 0.000815205 18 6 -0.000005523 -0.000958006 0.000147861 19 8 -0.000021495 0.000602783 0.000046925 20 1 -0.000108070 0.000217981 -0.000670838 ------------------------------------------------------------------- Cartesian Forces: Max 0.010097729 RMS 0.002610037 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000203( 1) 3 C 2 -0.000610( 2) 1 0.000020( 20) 4 C 3 -0.002682( 3) 2 -0.009434( 21) 1 0.000747( 38) 0 5 C 4 0.002532( 4) 3 -0.005154( 22) 2 0.023690( 39) 0 6 H 5 -0.000172( 5) 4 0.000145( 23) 3 0.000053( 40) 0 7 H 4 -0.000027( 6) 5 0.000185( 24) 6 -0.000323( 41) 0 8 H 3 -0.000029( 7) 2 0.000180( 25) 1 0.000331( 42) 0 9 H 2 -0.000163( 8) 3 0.000156( 26) 4 0.000248( 43) 0 10 H 1 -0.000147( 9) 2 -0.000365( 27) 3 -0.000482( 44) 0 11 H 1 0.000009( 10) 2 0.000287( 28) 3 -0.000422( 45) 0 12 C 2 -0.018506( 11) 3 -0.016368( 29) 4 0.038163( 46) 0 13 C 12 0.003352( 12) 2 -0.025114( 30) 3 0.000818( 47) 0 14 H 13 -0.000673( 13) 12 -0.000225( 31) 2 0.001934( 48) 0 15 C 13 -0.000949( 14) 12 -0.000856( 32) 14 0.002928( 49) 0 16 O 15 -0.000073( 15) 13 0.000281( 33) 12 -0.000922( 50) 0 17 O 15 -0.000602( 16) 13 -0.002080( 34) 12 0.002032( 51) 0 18 C 12 -0.000046( 17) 13 0.000577( 35) 14 0.000221( 52) 0 19 O 18 -0.000075( 18) 12 0.000217( 36) 13 0.001015( 53) 0 20 H 12 -0.000657( 19) 13 -0.000292( 37) 14 0.000382( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.038163376 RMS 0.007967779 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 = 0.000013698 at pt 70 Maximum DWI gradient std dev = 0.070522092 at pt 55 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31311 NET REACTION COORDINATE UP TO THIS POINT = 0.62586 # 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 0.172125 -1.615471 -0.481764 2 6 0 0.156687 -1.551750 1.020389 3 6 0 1.519766 -1.611123 1.418100 4 6 0 2.304453 -1.212659 0.364646 5 6 0 1.463280 -0.887300 -0.733718 6 1 0 1.829648 -0.671533 -1.728232 7 1 0 3.367612 -1.028233 0.402656 8 1 0 1.860786 -1.793316 2.426273 9 1 0 -0.661264 -1.935443 1.614872 10 1 0 0.304898 -2.661258 -0.779088 11 1 0 -0.706290 -1.230261 -0.989996 12 6 0 -0.078888 0.513023 1.060129 13 6 0 0.733079 0.923651 -0.028382 14 1 0 1.656291 1.474557 0.048858 15 6 0 -0.190082 1.281588 -1.133207 16 8 0 0.046803 1.695969 -2.221305 17 8 0 -1.486438 1.000063 -0.730599 18 6 0 -1.485963 0.624908 0.604164 19 8 0 -2.497286 0.406457 1.188481 20 1 0 0.124673 0.699296 2.102052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503583 0.000000 3 C 2.329301 1.421156 0.000000 4 C 2.329269 2.271097 1.372687 0.000000 5 C 1.503595 2.285951 2.270998 1.421209 0.000000 6 H 2.278614 3.335940 3.298221 2.213232 1.081591 7 H 3.367222 3.311450 2.187560 1.079705 2.222090 8 H 3.367475 2.222346 1.079770 2.187306 3.311257 9 H 2.278772 1.081515 2.213774 3.298630 3.335891 10 H 1.095309 2.119220 2.721456 2.721174 2.119159 11 H 1.085494 2.211274 3.301410 3.301505 2.211410 12 C 2.640251 2.078548 2.682505 3.023572 2.749013 13 C 2.639577 2.749501 3.022626 2.680954 2.076112 14 H 3.468801 3.514429 3.378592 2.782260 2.495605 15 C 2.991408 3.575756 4.219067 3.832433 2.756315 16 O 3.742639 4.590026 5.133396 4.499361 3.300395 17 O 3.107051 3.503936 4.524651 4.523998 3.501855 18 C 2.991285 2.758510 3.833632 4.219156 3.574177 19 O 3.742147 3.302484 4.501118 5.133901 4.588545 20 H 3.469366 2.497644 2.784261 3.380176 3.514363 6 7 8 9 10 6 H 0.000000 7 H 2.652028 0.000000 8 H 4.303403 2.636456 0.000000 9 H 4.356427 4.303991 2.653170 0.000000 10 H 2.680437 3.666538 3.667213 2.681664 0.000000 11 H 2.699657 4.310100 4.310198 2.699009 1.764861 12 C 3.580592 3.832245 3.308759 2.577186 3.688641 13 C 2.576154 3.307025 3.831314 3.580349 3.687611 14 H 2.791738 3.052499 4.046346 4.410392 4.429077 15 C 2.871941 4.511245 5.131374 4.257140 3.989542 16 O 3.004451 5.033312 6.088155 5.329613 4.596959 17 O 3.845248 5.381455 5.382632 3.846992 4.076335 18 C 4.256067 5.131342 4.513160 2.873509 3.989919 19 O 5.328380 6.088751 5.036261 3.006208 4.597221 20 H 4.411030 4.048327 3.054885 2.792291 4.430211 11 12 13 14 15 11 H 0.000000 12 C 2.763274 0.000000 13 C 2.763299 1.418718 0.000000 14 H 3.738588 2.226670 1.077860 0.000000 15 C 2.568339 2.326753 1.483571 2.200819 0.000000 16 O 3.262835 3.490411 2.424121 2.791615 1.188185 17 O 2.377029 2.329187 2.329207 3.272528 1.386322 18 C 2.567272 1.483335 2.326694 3.302124 2.264729 19 O 3.260717 2.424145 3.490487 4.437542 3.388109 20 H 3.738241 1.077840 2.226935 2.676283 3.302277 16 17 18 19 20 16 O 0.000000 17 O 2.248848 0.000000 18 C 3.388188 1.386483 0.000000 19 O 4.445433 2.248789 1.188243 0.000000 20 H 4.437436 3.272622 2.200761 2.791959 0.000000 Symmetry turned off by external request. Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5345223 1.0155916 0.7337732 Standard basis: CC-pVTZ (5D, 7F) 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 709.0533482237 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 472 RedAO= T EigKep= 7.61D-05 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Initial guess from the checkpoint file: "/scratch/webmo-5066/567543/Gau-5527.chk" B after Tr= -0.000011 0.000052 0.000004 Rot= 1.000000 0.000016 0.000011 -0.000020 Ang= 0.00 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RM062X) = -573.364635369 A.U. after 13 cycles NFock= 13 Conv=0.74D-08 -V/T= 2.0058 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 472 NBasis= 472 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 472 NOA= 43 NOB= 43 NVA= 429 NVB= 429 **** Warning!!: The largest alpha MO coefficient is 0.22529497D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000375265 -0.000246306 -0.000437214 2 6 -0.004366753 0.015050516 0.000481334 3 6 0.002935289 0.001029095 -0.000365823 4 6 0.000314990 -0.000271555 0.003184700 5 6 -0.006080576 0.014376512 0.002879251 6 1 -0.000203722 0.000199907 0.000285548 7 1 0.000043474 -0.000376184 0.000017247 8 1 0.000140094 -0.000332958 -0.000132601 9 1 0.000102858 0.000345420 -0.000155143 10 1 0.000413476 0.000071337 0.000325529 11 1 -0.000095624 -0.000378539 -0.000217091 12 6 0.000344164 -0.016494785 0.000921496 13 6 0.006459851 -0.013582935 -0.007298461 14 1 -0.000872026 0.000011278 0.000158399 15 6 0.000694915 -0.001158045 -0.000702543 16 8 -0.000339756 0.000798637 0.000218678 17 8 0.001164412 0.001170588 0.001322263 18 6 0.000024938 -0.001509538 0.000242699 19 8 -0.000170939 0.000910196 0.000054283 20 1 -0.000133799 0.000387358 -0.000782553 ------------------------------------------------------------------- Cartesian Forces: Max 0.016494785 RMS 0.004251019 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000329( 1) 3 C 2 -0.001034( 2) 1 -0.000081( 20) 4 C 3 -0.004229( 3) 2 -0.015343( 21) 1 0.001391( 38) 0 5 C 4 0.003942( 4) 3 -0.008493( 22) 2 0.039015( 39) 0 6 H 5 -0.000280( 5) 4 0.000234( 23) 3 0.000130( 40) 0 7 H 4 -0.000027( 6) 5 0.000313( 24) 6 -0.000577( 41) 0 8 H 3 -0.000029( 7) 2 0.000281( 25) 1 0.000597( 42) 0 9 H 2 -0.000275( 8) 3 0.000262( 26) 4 0.000415( 43) 0 10 H 1 -0.000124( 9) 2 -0.000627( 27) 3 -0.000830( 44) 0 11 H 1 0.000035( 10) 2 0.000464( 28) 3 -0.000699( 45) 0 12 C 2 -0.030209( 11) 3 -0.025962( 29) 4 0.062460( 46) 0 13 C 12 0.005203( 12) 2 -0.040806( 30) 3 0.001555( 47) 0 14 H 13 -0.000771( 13) 12 -0.000375( 31) 2 0.003423( 48) 0 15 C 13 -0.001404( 14) 12 -0.001395( 32) 14 0.005180( 49) 0 16 O 15 0.000002( 15) 13 0.000596( 33) 12 -0.001464( 50) 0 17 O 15 -0.000957( 16) 13 -0.003270( 34) 12 0.003521( 51) 0 18 C 12 0.000027( 17) 13 0.000829( 35) 14 0.000476( 52) 0 19 O 18 -0.000004( 18) 12 0.000522( 36) 13 0.001538( 53) 0 20 H 12 -0.000757( 19) 13 -0.000444( 37) 14 0.000643( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.062459888 RMS 0.013000228 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 = 0.000011944 at pt 45 Maximum DWI gradient std dev = 0.038171358 at pt 56 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31315 NET REACTION COORDINATE UP TO THIS POINT = 0.93902 # 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 0.171554 -1.615790 -0.482391 2 6 0 0.150647 -1.529905 1.021008 3 6 0 1.524095 -1.609609 1.417352 4 6 0 2.304745 -1.213144 0.369364 5 6 0 1.454467 -0.866562 -0.729271 6 1 0 1.826746 -0.667360 -1.725558 7 1 0 3.369090 -1.034884 0.402963 8 1 0 1.863584 -1.799457 2.424618 9 1 0 -0.661436 -1.930079 1.613472 10 1 0 0.312664 -2.661323 -0.773484 11 1 0 -0.708063 -1.236778 -0.993818 12 6 0 -0.078251 0.489236 1.060284 13 6 0 0.741393 0.903496 -0.038580 14 1 0 1.649223 1.479144 0.051568 15 6 0 -0.189003 1.279971 -1.134039 16 8 0 0.046415 1.696855 -2.221222 17 8 0 -1.485226 1.001377 -0.729187 18 6 0 -1.485761 0.622819 0.604567 19 8 0 -2.497622 0.407385 1.188554 20 1 0 0.123573 0.706965 2.097364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505994 0.000000 3 C 2.332043 1.431712 0.000000 4 C 2.331976 2.272689 1.365606 0.000000 5 C 1.506040 2.281106 2.272654 1.431814 0.000000 6 H 2.276981 3.331203 3.295044 2.216994 1.082064 7 H 3.368314 3.314423 2.182499 1.079693 2.230711 8 H 3.368590 2.230904 1.079759 2.182305 3.314315 9 H 2.277123 1.081957 2.217590 3.295456 3.331149 10 H 1.094434 2.127570 2.715406 2.715089 2.127636 11 H 1.085788 2.209712 3.306852 3.306937 2.209882 12 C 2.621713 2.032453 2.664612 3.009009 2.718440 13 C 2.620780 2.719034 3.007999 2.662828 2.029442 14 H 3.470913 3.498560 3.379559 2.789107 2.479915 15 C 2.989997 3.557386 4.218291 3.833357 2.733576 16 O 3.743370 4.575467 5.133757 4.503252 3.283236 17 O 3.107313 3.485204 4.525581 4.524908 3.482957 18 C 2.989907 2.735960 3.834525 4.218295 3.555604 19 O 3.742966 3.285497 4.504977 5.134191 4.573839 20 H 3.471690 2.482512 2.791127 3.380875 3.498161 6 7 8 9 10 6 H 0.000000 7 H 2.654148 0.000000 8 H 4.301972 2.634048 0.000000 9 H 4.351394 4.302539 2.655323 0.000000 10 H 2.678578 3.656648 3.657324 2.679765 0.000000 11 H 2.699062 4.314503 4.314589 2.698296 1.766284 12 C 3.567582 3.826117 3.297006 2.549354 3.666270 13 C 2.547837 3.295006 3.825260 3.567401 3.664946 14 H 2.792341 3.066229 4.052968 4.404713 4.428382 15 C 2.864478 4.514528 5.134202 4.251639 3.989420 16 O 3.000795 5.038741 6.091809 5.325466 4.600060 17 O 3.840129 5.384469 5.385692 3.841890 4.080409 18 C 4.250499 5.134024 4.516427 2.866128 3.989855 19 O 5.324217 6.092258 5.041639 3.002645 4.600464 20 H 4.405031 4.054431 3.068695 2.793635 4.429773 11 12 13 14 15 11 H 0.000000 12 C 2.755924 0.000000 13 C 2.755753 1.432107 0.000000 14 H 3.745112 2.231949 1.078727 0.000000 15 C 2.573540 2.335077 1.485733 2.196454 0.000000 16 O 3.268327 3.498881 2.424117 2.789617 1.187931 17 O 2.383977 2.333253 2.333313 3.265365 1.386259 18 C 2.572498 1.485464 2.335087 3.296547 2.266314 19 O 3.266273 2.424151 3.499029 4.431448 3.389037 20 H 3.745018 1.078737 2.232169 2.666299 3.296666 16 17 18 19 20 16 O 0.000000 17 O 2.248507 0.000000 18 C 3.389130 1.386436 0.000000 19 O 4.445384 2.248445 1.187988 0.000000 20 H 4.431255 3.265624 2.196697 2.790403 0.000000 Symmetry turned off by external request. Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5392249 1.0197660 0.7349497 Standard basis: CC-pVTZ (5D, 7F) 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 709.8334430727 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 472 RedAO= T EigKep= 7.73D-05 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Initial guess from the checkpoint file: "/scratch/webmo-5066/567543/Gau-5527.chk" B after Tr= -0.000013 0.000024 -0.000006 Rot= 1.000000 0.000013 0.000010 -0.000020 Ang= 0.00 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RM062X) = -573.368230820 A.U. after 13 cycles NFock= 13 Conv=0.70D-08 -V/T= 2.0059 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 472 NBasis= 472 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 472 NOA= 43 NOB= 43 NVA= 429 NVB= 429 **** Warning!!: The largest alpha MO coefficient is 0.21448521D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000507759 -0.000254186 -0.000557793 2 6 -0.005824102 0.021081895 0.000800015 3 6 0.003822795 0.001386143 -0.000381339 4 6 0.000471090 -0.000260745 0.004136780 5 6 -0.008345152 0.020025675 0.004223455 6 1 -0.000285187 0.000307934 0.000376307 7 1 0.000089399 -0.000566139 0.000000917 8 1 0.000203883 -0.000521468 -0.000173581 9 1 0.000108627 0.000489526 -0.000193916 10 1 0.000604021 0.000063604 0.000461052 11 1 -0.000136736 -0.000534263 -0.000304716 12 6 0.000645196 -0.022973637 0.000723012 13 6 0.008544533 -0.019178315 -0.009920864 14 1 -0.001004682 0.000057947 0.000223260 15 6 0.000941970 -0.001638147 -0.000942570 16 8 -0.000502959 0.001115844 0.000225012 17 8 0.001579896 0.001797713 0.001870580 18 6 0.000057824 -0.002105274 0.000290070 19 8 -0.000322356 0.001221123 0.000050873 20 1 -0.000140299 0.000484771 -0.000906555 ------------------------------------------------------------------- Cartesian Forces: Max 0.022973637 RMS 0.005910367 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000401( 1) 3 C 2 -0.001507( 2) 1 -0.000256( 20) 4 C 3 -0.005654( 3) 2 -0.021229( 21) 1 0.001725( 38) 0 5 C 4 0.005274( 4) 3 -0.011860( 22) 2 0.054628( 39) 0 6 H 5 -0.000364( 5) 4 0.000346( 23) 3 0.000230( 40) 0 7 H 4 -0.000018( 6) 5 0.000425( 24) 6 -0.000890( 41) 0 8 H 3 -0.000019( 7) 2 0.000389( 25) 1 0.000924( 42) 0 9 H 2 -0.000346( 8) 3 0.000380( 26) 4 0.000612( 43) 0 10 H 1 -0.000139( 9) 2 -0.000912( 27) 3 -0.001205( 44) 0 11 H 1 0.000050( 10) 2 0.000650( 28) 3 -0.000988( 45) 0 12 C 2 -0.042232( 11) 3 -0.035553( 29) 4 0.087430( 46) 0 13 C 12 0.006852( 12) 2 -0.056822( 30) 3 0.002527( 47) 0 14 H 13 -0.000866( 13) 12 -0.000513( 31) 2 0.005363( 48) 0 15 C 13 -0.001855( 14) 12 -0.002055( 32) 14 0.007831( 49) 0 16 O 15 0.000071( 15) 13 0.000935( 33) 12 -0.002005( 50) 0 17 O 15 -0.001321( 16) 13 -0.004461( 34) 12 0.005329( 51) 0 18 C 12 0.000117( 17) 13 0.000946( 35) 14 0.000881( 52) 0 19 O 18 0.000063( 18) 12 0.000851( 36) 13 0.002062( 53) 0 20 H 12 -0.000871( 19) 13 -0.000573( 37) 14 0.000786( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.087430049 RMS 0.018147088 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 = 0.000004302 at pt 35 Maximum DWI gradient std dev = 0.023170059 at pt 28 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31317 NET REACTION COORDINATE UP TO THIS POINT = 1.25219 # 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 0.171054 -1.616001 -0.482922 2 6 0 0.144713 -1.507972 1.021793 3 6 0 1.528147 -1.608123 1.416845 4 6 0 2.305150 -1.213458 0.373760 5 6 0 1.445788 -0.845830 -0.724767 6 1 0 1.823726 -0.663047 -1.722572 7 1 0 3.370748 -1.042002 0.402822 8 1 0 1.866246 -1.806263 2.422981 9 1 0 -0.661431 -1.924455 1.611991 10 1 0 0.320354 -2.661185 -0.767828 11 1 0 -0.709779 -1.243276 -0.997579 12 6 0 -0.077607 0.465376 1.060377 13 6 0 0.749684 0.883331 -0.048772 14 1 0 1.641960 1.482333 0.054412 15 6 0 -0.188017 1.278272 -1.134932 16 8 0 0.046018 1.697724 -2.221102 17 8 0 -1.484036 1.002840 -0.727736 18 6 0 -1.485624 0.620658 0.604852 19 8 0 -2.497926 0.408305 1.188597 20 1 0 0.122878 0.713303 2.091833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508817 0.000000 3 C 2.334711 1.442216 0.000000 4 C 2.334590 2.274681 1.359235 0.000000 5 C 1.508840 2.276335 2.274725 1.442365 0.000000 6 H 2.275122 3.326338 3.291880 2.220209 1.082525 7 H 3.369282 3.317764 2.178053 1.079695 2.239512 8 H 3.369591 2.239639 1.079759 2.177926 3.317761 9 H 2.275267 1.082433 2.220901 3.292315 3.326296 10 H 1.093559 2.136233 2.709335 2.708976 2.136345 11 H 1.086123 2.208638 3.312230 3.312289 2.208814 12 C 2.603024 1.986207 2.646681 2.994572 2.688259 13 C 2.601914 2.688946 2.993557 2.644718 1.982808 14 H 3.471594 3.481307 3.379364 2.794476 2.462914 15 C 2.988455 3.539113 4.217589 3.834156 2.710970 16 O 3.744019 4.560986 5.134198 4.506880 3.266196 17 O 3.107665 3.466677 4.526544 4.525837 3.464311 18 C 2.988391 2.713467 3.835311 4.217506 3.537181 19 O 3.743694 3.268560 4.508586 5.134551 4.559243 20 H 3.472368 2.465669 2.796321 3.380309 3.480549 6 7 8 9 10 6 H 0.000000 7 H 2.655971 0.000000 8 H 4.300507 2.632236 0.000000 9 H 4.345857 4.301079 2.657221 0.000000 10 H 2.676606 3.646516 3.647182 2.677725 0.000000 11 H 2.698320 4.318835 4.318922 2.697443 1.767605 12 C 3.554323 3.820435 3.285666 2.521195 3.643637 13 C 2.519218 3.283416 3.819710 3.554299 3.642109 14 H 2.791661 3.079345 4.058976 4.397484 4.426225 15 C 2.856772 4.518093 5.137421 4.245841 3.989051 16 O 2.997002 5.044294 6.095790 5.321022 4.602973 17 O 3.834862 5.387807 5.389106 3.836673 4.084423 18 C 4.244597 5.137081 4.520018 2.858535 3.989524 19 O 5.319716 6.096078 5.047179 2.998958 4.603485 20 H 4.397375 4.059866 3.081753 2.793413 4.427621 11 12 13 14 15 11 H 0.000000 12 C 2.748511 0.000000 13 C 2.748222 1.445444 0.000000 14 H 3.750507 2.236756 1.079633 0.000000 15 C 2.578624 2.343581 1.488289 2.192030 0.000000 16 O 3.273793 3.507430 2.424335 2.787721 1.187636 17 O 2.391092 2.337575 2.337687 3.257839 1.386123 18 C 2.577590 1.487993 2.343677 3.290478 2.267838 19 O 3.271781 2.424384 3.507663 4.424767 3.389883 20 H 3.750464 1.079613 2.236958 2.655202 3.290571 16 17 18 19 20 16 O 0.000000 17 O 2.248126 0.000000 18 C 3.389988 1.386311 0.000000 19 O 4.445256 2.248060 1.187690 0.000000 20 H 4.424522 3.258216 2.192481 2.788812 0.000000 Symmetry turned off by external request. Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5439722 1.0239123 0.7360833 Standard basis: CC-pVTZ (5D, 7F) 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 710.6339700502 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 472 RedAO= T EigKep= 7.86D-05 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Initial guess from the checkpoint file: "/scratch/webmo-5066/567543/Gau-5527.chk" B after Tr= -0.000010 -0.000012 -0.000014 Rot= 1.000000 0.000010 0.000008 -0.000017 Ang= 0.00 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RM062X) = -573.372942511 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0059 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 472 NBasis= 472 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 472 NOA= 43 NOB= 43 NVA= 429 NVB= 429 **** Warning!!: The largest alpha MO coefficient is 0.21192492D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000580961 -0.000081397 -0.000562733 2 6 -0.007033191 0.026430878 0.001162190 3 6 0.004386978 0.001751935 -0.000276206 4 6 0.000616754 -0.000095250 0.004775916 5 6 -0.010234016 0.024960573 0.005467258 6 1 -0.000358819 0.000442771 0.000449704 7 1 0.000132520 -0.000764824 -0.000044194 8 1 0.000245412 -0.000726288 -0.000216502 9 1 0.000102844 0.000657218 -0.000216708 10 1 0.000780528 0.000088988 0.000602513 11 1 -0.000160567 -0.000675928 -0.000375269 12 6 0.000936707 -0.028783776 0.000326036 13 6 0.010243412 -0.024231552 -0.012189724 14 1 -0.001095905 0.000028341 0.000287127 15 6 0.001145185 -0.002210334 -0.001178569 16 8 -0.000650583 0.001406717 0.000280367 17 8 0.001946374 0.002523522 0.002419990 18 6 0.000103723 -0.002758576 0.000249489 19 8 -0.000418100 0.001530056 0.000042012 20 1 -0.000108294 0.000506929 -0.001002697 ------------------------------------------------------------------- Cartesian Forces: Max 0.028783776 RMS 0.007378106 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000335( 1) 3 C 2 -0.002055( 2) 1 -0.000562( 20) 4 C 3 -0.006672( 3) 2 -0.026370( 21) 1 0.001277( 38) 0 5 C 4 0.006344( 4) 3 -0.014731( 22) 2 0.068477( 39) 0 6 H 5 -0.000423( 5) 4 0.000458( 23) 3 0.000323( 40) 0 7 H 4 -0.000014( 6) 5 0.000488( 24) 6 -0.001234( 41) 0 8 H 3 -0.000015( 7) 2 0.000452( 25) 1 0.001277( 42) 0 9 H 2 -0.000408( 8) 3 0.000499( 26) 4 0.000856( 43) 0 10 H 1 -0.000188( 9) 2 -0.001188( 27) 3 -0.001558( 44) 0 11 H 1 0.000048( 10) 2 0.000815( 28) 3 -0.001240( 45) 0 12 C 2 -0.053242( 11) 3 -0.044112( 29) 4 0.110290( 46) 0 13 C 12 0.008078( 12) 2 -0.071419( 30) 3 0.003593( 47) 0 14 H 13 -0.000959( 13) 12 -0.000649( 31) 2 0.007488( 48) 0 15 C 13 -0.002305( 14) 12 -0.002816( 32) 14 0.010637( 49) 0 16 O 15 0.000089( 15) 13 0.001216( 33) 12 -0.002529( 50) 0 17 O 15 -0.001660( 16) 13 -0.005538( 34) 12 0.007381( 51) 0 18 C 12 0.000168( 17) 13 0.000879( 35) 14 0.001531( 52) 0 19 O 18 0.000080( 18) 12 0.001124( 36) 13 0.002575( 53) 0 20 H 12 -0.000956( 19) 13 -0.000691( 37) 14 0.000794( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.110289970 RMS 0.022819658 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 = 0.000006254 at pt 49 Maximum DWI gradient std dev = 0.016189059 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31318 NET REACTION COORDINATE UP TO THIS POINT = 1.56537 # 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 0.170619 -1.615945 -0.483304 2 6 0 0.138942 -1.485988 1.022754 3 6 0 1.531799 -1.606607 1.416561 4 6 0 2.305600 -1.213521 0.377761 5 6 0 1.437307 -0.825151 -0.720167 6 1 0 1.820514 -0.658168 -1.719224 7 1 0 3.372535 -1.049689 0.402148 8 1 0 1.868704 -1.813813 2.421286 9 1 0 -0.661377 -1.918092 1.610541 10 1 0 0.328230 -2.660707 -0.761870 11 1 0 -0.711445 -1.249820 -1.001312 12 6 0 -0.076882 0.441417 1.060217 13 6 0 0.757809 0.863026 -0.058869 14 1 0 1.634596 1.483845 0.057355 15 6 0 -0.187071 1.276369 -1.135883 16 8 0 0.045611 1.698601 -2.220929 17 8 0 -1.482849 1.004498 -0.726214 18 6 0 -1.485495 0.618319 0.605011 19 8 0 -2.498191 0.409254 1.188621 20 1 0 0.122667 0.718176 2.085475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511987 0.000000 3 C 2.337175 1.452475 0.000000 4 C 2.336990 2.276985 1.353658 0.000000 5 C 1.511939 2.271615 2.277105 1.452656 0.000000 6 H 2.273101 3.321358 3.288775 2.222852 1.082980 7 H 3.370006 3.321390 2.174281 1.079715 2.248358 8 H 3.370355 2.248430 1.079774 2.174218 3.321488 9 H 2.273257 1.082920 2.223661 3.289243 3.321324 10 H 1.092688 2.144919 2.702825 2.702424 2.145008 11 H 1.086469 2.208116 3.317461 3.317487 2.208285 12 C 2.583883 1.939812 2.628543 2.980064 2.658332 13 C 2.582680 2.659092 2.979101 2.626471 1.936227 14 H 3.470482 3.462497 3.377707 2.797979 2.444366 15 C 2.986516 3.520882 4.216756 3.834589 2.688459 16 O 3.744487 4.546625 5.134636 4.510121 3.249374 17 O 3.108003 3.448422 4.527411 4.526666 3.446007 18 C 2.986483 2.690987 3.835749 4.216595 3.518874 19 O 3.744237 3.251757 4.511814 5.134910 4.544818 20 H 3.471173 2.447034 2.799592 3.378303 3.461468 6 7 8 9 10 6 H 0.000000 7 H 2.657495 0.000000 8 H 4.299030 2.631028 0.000000 9 H 4.339876 4.299625 2.658851 0.000000 10 H 2.674622 3.635671 3.636313 2.675656 0.000000 11 H 2.697455 4.323036 4.323128 2.696455 1.768859 12 C 3.540408 3.815092 3.274733 2.492343 3.620399 13 C 2.490011 3.272279 3.814541 3.540570 3.618763 14 H 2.789089 3.091619 4.064176 4.388286 4.422108 15 C 2.848353 4.521822 5.140903 4.239385 3.988231 16 O 2.992716 5.049956 6.100072 5.316057 4.605681 17 O 3.829194 5.391441 5.392823 3.831028 4.088399 18 C 4.238063 5.140414 4.523800 2.850200 3.988731 19 O 5.314712 6.100203 5.052847 2.994736 4.606271 20 H 4.387794 4.064551 3.093927 2.791091 4.423401 11 12 13 14 15 11 H 0.000000 12 C 2.740958 0.000000 13 C 2.740624 1.458361 0.000000 14 H 3.754678 2.240881 1.080593 0.000000 15 C 2.583545 2.352050 1.491177 2.187541 0.000000 16 O 3.279296 3.515883 2.424853 2.785959 1.187327 17 O 2.398477 2.342037 2.342202 3.249956 1.385922 18 C 2.582513 1.490871 2.352239 3.283905 2.269283 19 O 3.277315 2.424925 3.516202 4.417515 3.390646 20 H 3.754597 1.080541 2.241115 2.643000 3.284001 16 17 18 19 20 16 O 0.000000 17 O 2.247696 0.000000 18 C 3.390757 1.386111 0.000000 19 O 4.445040 2.247628 1.187377 0.000000 20 H 4.417271 3.250424 2.188133 2.787234 0.000000 Symmetry turned off by external request. Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5488586 1.0280973 0.7372016 Standard basis: CC-pVTZ (5D, 7F) 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 711.4787407015 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 472 RedAO= T EigKep= 8.00D-05 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Initial guess from the checkpoint file: "/scratch/webmo-5066/567543/Gau-5527.chk" B after Tr= -0.000004 -0.000042 -0.000020 Rot= 1.000000 0.000007 0.000006 -0.000012 Ang= 0.00 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RM062X) = -573.378583924 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0060 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 472 NBasis= 472 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 472 NOA= 43 NOB= 43 NVA= 429 NVB= 429 **** Warning!!: The largest alpha MO coefficient is 0.19552086D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000591969 0.000353482 -0.000413207 2 6 -0.007868309 0.030572087 0.001546393 3 6 0.004548861 0.002125712 -0.000085713 4 6 0.000697320 0.000245154 0.005041560 5 6 -0.011536374 0.028712226 0.006487203 6 1 -0.000423053 0.000602113 0.000513633 7 1 0.000162715 -0.000952498 -0.000116164 8 1 0.000255824 -0.000927249 -0.000261233 9 1 0.000086215 0.000843481 -0.000218389 10 1 0.000935223 0.000138552 0.000740380 11 1 -0.000172856 -0.000787169 -0.000426071 12 6 0.001208197 -0.033397113 -0.000209743 13 6 0.011391943 -0.028291878 -0.013899333 14 1 -0.001160434 -0.000114634 0.000335467 15 6 0.001306004 -0.002885327 -0.001406494 16 8 -0.000769623 0.001660821 0.000400750 17 8 0.002247166 0.003315902 0.002945049 18 6 0.000171469 -0.003469432 0.000117792 19 8 -0.000437163 0.001832185 0.000031901 20 1 -0.000051156 0.000423586 -0.001123780 ------------------------------------------------------------------- Cartesian Forces: Max 0.033397113 RMS 0.008519767 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000099( 1) 3 C 2 -0.002682( 2) 1 -0.000976( 20) 4 C 3 -0.007190( 3) 2 -0.030284( 21) 1 -0.000130( 38) 0 5 C 4 0.007030( 4) 3 -0.016793( 22) 2 0.079278( 39) 0 6 H 5 -0.000464( 5) 4 0.000561( 23) 3 0.000376( 40) 0 7 H 4 -0.000023( 6) 5 0.000492( 24) 6 -0.001573( 41) 0 8 H 3 -0.000023( 7) 2 0.000456( 25) 1 0.001620( 42) 0 9 H 2 -0.000455( 8) 3 0.000608( 26) 4 0.001144( 43) 0 10 H 1 -0.000260( 9) 2 -0.001440( 27) 3 -0.001873( 44) 0 11 H 1 0.000040( 10) 2 0.000941( 28) 3 -0.001434( 45) 0 12 C 2 -0.062366( 11) 3 -0.051033( 29) 4 0.129235( 46) 0 13 C 12 0.008738( 12) 2 -0.083474( 30) 3 0.004674( 47) 0 14 H 13 -0.001078( 13) 12 -0.000759( 31) 2 0.009662( 48) 0 15 C 13 -0.002757( 14) 12 -0.003622( 32) 14 0.013403( 49) 0 16 O 15 0.000041( 15) 13 0.001404( 33) 12 -0.003025( 50) 0 17 O 15 -0.001958( 16) 13 -0.006450( 34) 12 0.009586( 51) 0 18 C 12 0.000153( 17) 13 0.000644( 35) 14 0.002445( 52) 0 19 O 18 0.000033( 18) 12 0.001305( 36) 13 0.003069( 53) 0 20 H 12 -0.001071( 19) 13 -0.000772( 37) 14 0.000631( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.129235093 RMS 0.026644205 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 = 0.000012540 at pt 36 Maximum DWI gradient std dev = 0.013018162 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31317 NET REACTION COORDINATE UP TO THIS POINT = 1.87854 # 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 0.170247 -1.615504 -0.483488 2 6 0 0.133353 -1.464012 1.023890 3 6 0 1.535002 -1.605002 1.416473 4 6 0 2.306035 -1.213275 0.381360 5 6 0 1.429073 -0.804580 -0.715470 6 1 0 1.817090 -0.652481 -1.715518 7 1 0 3.374389 -1.057992 0.400883 8 1 0 1.870890 -1.822150 2.419471 9 1 0 -0.661354 -1.910769 1.609210 10 1 0 0.336422 -2.659788 -0.755461 11 1 0 -0.713058 -1.256412 -1.005018 12 6 0 -0.076057 0.417346 1.059711 13 6 0 0.765681 0.842533 -0.068844 14 1 0 1.627240 1.483384 0.060306 15 6 0 -0.186136 1.274175 -1.136896 16 8 0 0.045195 1.699502 -2.220689 17 8 0 -1.481651 1.006395 -0.724594 18 6 0 -1.485337 0.615725 0.605033 19 8 0 -2.498409 0.410255 1.188636 20 1 0 0.122975 0.721377 2.078279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515421 0.000000 3 C 2.339342 1.462402 0.000000 4 C 2.339090 2.279531 1.348852 0.000000 5 C 1.515274 2.266962 2.279710 1.462576 0.000000 6 H 2.270992 3.316310 3.285763 2.224962 1.083415 7 H 3.370379 3.325252 2.171172 1.079756 2.257147 8 H 3.370766 2.257198 1.079805 2.171170 3.325433 9 H 2.271151 1.083397 2.225897 3.286261 3.316274 10 H 1.091839 2.153419 2.695638 2.695206 2.153435 11 H 1.086815 2.208162 3.322485 3.322473 2.208328 12 C 2.564100 1.893316 2.610112 2.965375 2.628647 13 C 2.562892 2.629459 2.964532 2.608011 1.889761 14 H 3.467225 3.441995 3.374289 2.799251 2.424021 15 C 2.983990 3.502675 4.215646 3.834504 2.666031 16 O 3.744698 4.532426 5.134999 4.512906 3.232836 17 O 3.108256 3.430502 4.528108 4.527321 3.428123 18 C 2.983994 2.668502 3.835689 4.215421 3.500683 19 O 3.744520 3.235149 4.514596 5.135195 4.530625 20 H 3.467838 2.426472 2.800687 3.374636 3.440853 6 7 8 9 10 6 H 0.000000 7 H 2.658716 0.000000 8 H 4.297576 2.630426 0.000000 9 H 4.333566 4.298197 2.660195 0.000000 10 H 2.672709 3.623827 3.624421 2.673622 0.000000 11 H 2.696515 4.327025 4.327120 2.695374 1.770071 12 C 3.525682 3.810020 3.264183 2.462650 3.596352 13 C 2.460094 3.261594 3.809689 3.526040 3.594713 14 H 2.784154 3.102759 4.068363 4.376875 4.415604 15 C 2.838965 4.525605 5.144544 4.232115 3.986806 16 O 2.987747 5.055684 6.104611 5.310498 4.608157 17 O 3.823021 5.395323 5.396790 3.824837 4.092340 18 C 4.230760 5.143923 4.527658 2.840861 3.987322 19 O 5.309148 6.104593 5.058593 2.989784 4.608791 20 H 4.376118 4.068354 3.105021 2.786287 4.416778 11 12 13 14 15 11 H 0.000000 12 C 2.733193 0.000000 13 C 2.732885 1.470694 0.000000 14 H 3.757445 2.244207 1.081506 0.000000 15 C 2.588225 2.360372 1.494324 2.182978 0.000000 16 O 3.284849 3.524152 2.425682 2.784333 1.187023 17 O 2.406174 2.346576 2.346776 3.241726 1.385661 18 C 2.587195 1.494041 2.360642 3.276842 2.270638 19 O 3.282892 2.425791 3.524543 4.409729 3.391322 20 H 3.757303 1.081448 2.244523 2.629768 3.276963 16 17 18 19 20 16 O 0.000000 17 O 2.247210 0.000000 18 C 3.391431 1.385838 0.000000 19 O 4.444724 2.247139 1.187066 0.000000 20 H 4.409524 3.242246 2.183640 2.785662 0.000000 Symmetry turned off by external request. Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5539422 1.0323639 0.7383212 Standard basis: CC-pVTZ (5D, 7F) 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 712.3840227537 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 472 RedAO= T EigKep= 8.12D-05 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Initial guess from the checkpoint file: "/scratch/webmo-5066/567543/Gau-5527.chk" B after Tr= 0.000001 -0.000073 -0.000026 Rot= 1.000000 0.000003 0.000004 -0.000005 Ang= 0.00 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RM062X) = -573.384899863 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0060 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 472 NBasis= 472 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 472 NOA= 43 NOB= 43 NVA= 429 NVB= 429 **** Warning!!: The largest alpha MO coefficient is 0.18438763D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000546211 0.001031497 -0.000114616 2 6 -0.008271681 0.033206940 0.001903359 3 6 0.004318218 0.002515176 0.000143584 4 6 0.000684732 0.000740911 0.004966956 5 6 -0.012174189 0.031034331 0.007208268 6 1 -0.000470566 0.000770860 0.000559301 7 1 0.000173951 -0.001115132 -0.000206671 8 1 0.000235516 -0.001106997 -0.000309036 9 1 0.000060248 0.001029932 -0.000199212 10 1 0.001059615 0.000210479 0.000866703 11 1 -0.000173875 -0.000861760 -0.000454629 12 6 0.001423415 -0.036541544 -0.000894398 13 6 0.011858214 -0.031126804 -0.014944600 14 1 -0.001153028 -0.000331343 0.000357544 15 6 0.001435191 -0.003632803 -0.001614557 16 8 -0.000853197 0.001872636 0.000573397 17 8 0.002479510 0.004138881 0.003429875 18 6 0.000268052 -0.004211806 -0.000081256 19 8 -0.000384935 0.002116149 0.000025181 20 1 0.000031021 0.000260396 -0.001215192 ------------------------------------------------------------------- Cartesian Forces: Max 0.036541544 RMS 0.009266336 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000297( 1) 3 C 2 -0.003353( 2) 1 -0.001463( 20) 4 C 3 -0.007224( 3) 2 -0.032702( 21) 1 -0.002346( 38) 0 5 C 4 0.007298( 4) 3 -0.017894( 22) 2 0.086294( 39) 0 6 H 5 -0.000481( 5) 4 0.000645( 23) 3 0.000389( 40) 0 7 H 4 -0.000046( 6) 5 0.000441( 24) 6 -0.001879( 41) 0 8 H 3 -0.000047( 7) 2 0.000408( 25) 1 0.001927( 42) 0 9 H 2 -0.000484( 8) 3 0.000697( 26) 4 0.001448( 43) 0 10 H 1 -0.000354( 9) 2 -0.001655( 27) 3 -0.002133( 44) 0 11 H 1 0.000026( 10) 2 0.001022( 28) 3 -0.001558( 45) 0 12 C 2 -0.069021( 11) 3 -0.055952( 29) 4 0.142990( 46) 0 13 C 12 0.008807( 12) 2 -0.092223( 30) 3 0.005715( 47) 0 14 H 13 -0.001166( 13) 12 -0.000814( 31) 2 0.011762( 48) 0 15 C 13 -0.003212( 14) 12 -0.004398( 32) 14 0.016016( 49) 0 16 O 15 -0.000063( 15) 13 0.001490( 33) 12 -0.003477( 50) 0 17 O 15 -0.002210( 16) 13 -0.007184( 34) 12 0.011846( 51) 0 18 C 12 0.000061( 17) 13 0.000306( 35) 14 0.003570( 52) 0 19 O 18 -0.000070( 18) 12 0.001387( 36) 13 0.003527( 53) 0 20 H 12 -0.001158( 19) 13 -0.000814( 37) 14 0.000336( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.142990376 RMS 0.029378067 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 = 0.000016027 at pt 71 Maximum DWI gradient std dev = 0.010483857 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31317 NET REACTION COORDINATE UP TO THIS POINT = 2.19171 # 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 0.169944 -1.614584 -0.483429 2 6 0 0.127960 -1.442124 1.025186 3 6 0 1.537734 -1.603241 1.416552 4 6 0 2.306407 -1.212675 0.384580 5 6 0 1.421127 -0.784180 -0.710698 6 1 0 1.813487 -0.645891 -1.711509 7 1 0 3.376245 -1.066929 0.398974 8 1 0 1.872731 -1.831283 2.417478 9 1 0 -0.661412 -1.902418 1.608062 10 1 0 0.344973 -2.658335 -0.748527 11 1 0 -0.714605 -1.263028 -1.008674 12 6 0 -0.075145 0.393146 1.058808 13 6 0 0.773228 0.821838 -0.078692 14 1 0 1.620064 1.480788 0.063144 15 6 0 -0.185184 1.271614 -1.137982 16 8 0 0.044773 1.700441 -2.220368 17 8 0 -1.480426 1.008581 -0.722846 18 6 0 -1.485125 0.612802 0.604909 19 8 0 -2.498572 0.411332 1.188648 20 1 0 0.123848 0.722832 2.070335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519020 0.000000 3 C 2.341133 1.471933 0.000000 4 C 2.340821 2.282248 1.344755 0.000000 5 C 1.518776 2.262402 2.282466 1.472061 0.000000 6 H 2.268872 3.311267 3.282883 2.226613 1.083832 7 H 3.370301 3.329305 2.168691 1.079816 2.265791 8 H 3.370712 2.265866 1.079852 2.168738 3.329543 9 H 2.268994 1.083846 2.227650 3.283383 3.311204 10 H 1.091022 2.161555 2.687651 2.687209 2.161480 11 H 1.087153 2.208751 3.327235 3.327192 2.208944 12 C 2.543530 1.846780 2.591316 2.950430 2.599246 13 C 2.542423 2.600084 2.949784 2.589305 1.843501 14 H 3.461635 3.419841 3.368935 2.798058 2.401767 15 C 2.980720 3.484498 4.214128 3.833785 2.643689 16 O 3.744598 4.518435 5.135214 4.515195 3.216643 17 O 3.108382 3.412987 4.528568 4.527745 3.410740 18 C 2.980768 2.646015 3.835008 4.213861 3.482625 19 O 3.744483 3.218802 4.516880 5.135343 4.516724 20 H 3.462275 2.404036 2.799486 3.369202 3.418795 6 7 8 9 10 6 H 0.000000 7 H 2.659629 0.000000 8 H 4.296184 2.630428 0.000000 9 H 4.327070 4.296814 2.661220 0.000000 10 H 2.670917 3.610810 3.611322 2.671653 0.000000 11 H 2.695567 4.330703 4.330790 2.694245 1.771232 12 C 3.510155 3.805167 3.253965 2.432078 3.571344 13 C 2.429497 3.251354 3.805104 3.510684 3.569829 14 H 2.776611 3.112526 4.071430 4.363254 4.406473 15 C 2.828506 4.529326 5.148230 4.223982 3.984625 16 O 2.982040 5.061422 6.109346 5.304353 4.610353 17 O 3.816359 5.399397 5.400937 3.818093 4.096219 18 C 4.222670 5.147507 4.531463 2.830398 3.985145 19 O 5.303063 6.109199 5.064349 2.984041 4.610992 20 H 4.362410 4.071214 3.114900 2.778897 4.407626 11 12 13 14 15 11 H 0.000000 12 C 2.725125 0.000000 13 C 2.724918 1.482370 0.000000 14 H 3.758724 2.246786 1.082342 0.000000 15 C 2.592570 2.368481 1.497647 2.178389 0.000000 16 O 3.290441 3.532194 2.426802 2.782843 1.186732 17 O 2.414206 2.351142 2.351333 3.233234 1.385343 18 C 2.591542 1.497437 2.368790 3.269420 2.271904 19 O 3.288502 2.426970 3.532611 4.401552 3.391910 20 H 3.758583 1.082348 2.247179 2.615717 3.269550 16 17 18 19 20 16 O 0.000000 17 O 2.246658 0.000000 18 C 3.392010 1.385495 0.000000 19 O 4.444299 2.246584 1.186767 0.000000 20 H 4.401375 3.233761 2.179076 2.784150 0.000000 Symmetry turned off by external request. Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5592566 1.0367440 0.7394541 Standard basis: CC-pVTZ (5D, 7F) 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 713.3613292860 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 472 RedAO= T EigKep= 8.22D-05 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Initial guess from the checkpoint file: "/scratch/webmo-5066/567543/Gau-5527.chk" B after Tr= 0.000009 -0.000102 -0.000031 Rot= 1.000000 -0.000001 0.000001 0.000003 Ang= 0.00 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RM062X) = -573.391597703 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0061 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 472 NBasis= 472 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 472 NOA= 43 NOB= 43 NVA= 429 NVB= 429 **** Warning!!: The largest alpha MO coefficient is 0.17503140D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000453367 0.001867076 0.000291412 2 6 -0.008229346 0.034139333 0.002195206 3 6 0.003764984 0.002925948 0.000370236 4 6 0.000573517 0.001349085 0.004628022 5 6 -0.012130335 0.031811754 0.007560341 6 1 -0.000498054 0.000927654 0.000585537 7 1 0.000162491 -0.001242692 -0.000304736 8 1 0.000188455 -0.001250924 -0.000360160 9 1 0.000027500 0.001192614 -0.000162706 10 1 0.001146651 0.000295730 0.000972093 11 1 -0.000165539 -0.000899005 -0.000463086 12 6 0.001544556 -0.037992639 -0.001648011 13 6 0.011614879 -0.032576602 -0.015285136 14 1 -0.001069551 -0.000583690 0.000348057 15 6 0.001534451 -0.004396977 -0.001790179 16 8 -0.000896345 0.002036637 0.000776627 17 8 0.002645791 0.004954480 0.003862586 18 6 0.000390888 -0.004944783 -0.000320154 19 8 -0.000276338 0.002366451 0.000026809 20 1 0.000124713 0.000020548 -0.001282758 ------------------------------------------------------------------- Cartesian Forces: Max 0.037992639 RMS 0.009576985 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000800( 1) 3 C 2 -0.003996( 2) 1 -0.001988( 20) 4 C 3 -0.006829( 3) 2 -0.033453( 21) 1 -0.004949( 38) 0 5 C 4 0.007167( 4) 3 -0.017957( 22) 2 0.089110( 39) 0 6 H 5 -0.000477( 5) 4 0.000701( 23) 3 0.000374( 40) 0 7 H 4 -0.000086( 6) 5 0.000348( 24) 6 -0.002128( 41) 0 8 H 3 -0.000089( 7) 2 0.000318( 25) 1 0.002174( 42) 0 9 H 2 -0.000490( 8) 3 0.000758( 26) 4 0.001727( 43) 0 10 H 1 -0.000458( 9) 2 -0.001818( 27) 3 -0.002321( 44) 0 11 H 1 0.000009( 10) 2 0.001059( 28) 3 -0.001613( 45) 0 12 C 2 -0.072733( 11) 3 -0.058632( 29) 4 0.150499( 46) 0 13 C 12 0.008327( 12) 2 -0.097038( 30) 3 0.006674( 47) 0 14 H 13 -0.001203( 13) 12 -0.000802( 31) 2 0.013745( 48) 0 15 C 13 -0.003656( 14) 12 -0.005082( 32) 14 0.018417( 49) 0 16 O 15 -0.000202( 15) 13 0.001474( 33) 12 -0.003862( 50) 0 17 O 15 -0.002413( 16) 13 -0.007743( 34) 12 0.014064( 51) 0 18 C 12 -0.000101( 17) 13 -0.000061( 35) 14 0.004824( 52) 0 19 O 18 -0.000209( 18) 12 0.001372( 36) 13 0.003928( 53) 0 20 H 12 -0.001227( 19) 13 -0.000798( 37) 14 -0.000077( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.150499318 RMS 0.030838002 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 = 0.000018195 at pt 71 Maximum DWI gradient std dev = 0.008691000 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31317 NET REACTION COORDINATE UP TO THIS POINT = 2.50488 # 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 0.169718 -1.613113 -0.483087 2 6 0 0.122782 -1.420437 1.026633 3 6 0 1.539981 -1.601238 1.416771 4 6 0 2.306671 -1.211664 0.387460 5 6 0 1.413508 -0.763996 -0.705883 6 1 0 1.809738 -0.638324 -1.707248 7 1 0 3.378045 -1.076558 0.396368 8 1 0 1.874165 -1.841255 2.415236 9 1 0 -0.661594 -1.893015 1.607158 10 1 0 0.353951 -2.656273 -0.740987 11 1 0 -0.716082 -1.269697 -1.012294 12 6 0 -0.074187 0.368838 1.057462 13 6 0 0.780380 0.800921 -0.088423 14 1 0 1.613244 1.475947 0.065745 15 6 0 -0.184193 1.268605 -1.139157 16 8 0 0.044346 1.701434 -2.219951 17 8 0 -1.479152 1.011124 -0.720927 18 6 0 -1.484835 0.609463 0.604628 19 8 0 -2.498670 0.412506 1.188664 20 1 0 0.125354 0.722212 2.061692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522688 0.000000 3 C 2.342482 1.480997 0.000000 4 C 2.342132 2.285060 1.341292 0.000000 5 C 1.522384 2.257986 2.285308 1.481062 0.000000 6 H 2.266815 3.306301 3.280163 2.227882 1.084215 7 H 3.369673 3.333501 2.166793 1.079897 2.274216 8 H 3.370084 2.274346 1.079916 2.166869 3.333778 9 H 2.266836 1.084243 2.228971 3.280624 3.306189 10 H 1.090247 2.169150 2.678747 2.678321 2.169011 11 H 1.087491 2.209895 3.331681 3.331623 2.210153 12 C 2.522084 1.800348 2.572128 2.935195 2.570202 13 C 2.521156 2.571034 2.934787 2.570317 1.797519 14 H 3.453588 3.396148 3.361504 2.794207 2.377530 15 C 2.976571 3.466385 4.212071 3.832322 2.621419 16 O 3.744147 4.504724 5.135204 4.516951 3.200836 17 O 3.108369 3.395975 4.528725 4.527887 3.393930 18 C 2.976661 2.623549 3.833573 4.211790 3.464711 19 O 3.744085 3.202802 4.518617 5.135285 4.503177 20 H 3.454216 2.379559 2.795624 3.361707 3.395236 6 7 8 9 10 6 H 0.000000 7 H 2.660232 0.000000 8 H 4.294888 2.631016 0.000000 9 H 4.320534 4.295497 2.661906 0.000000 10 H 2.669287 3.596418 3.596811 2.669771 0.000000 11 H 2.694691 4.333995 4.334053 2.693143 1.772336 12 C 3.493876 3.800543 3.244092 2.400665 3.545282 13 C 2.398249 3.241577 3.800759 3.494506 3.543992 14 H 2.766271 3.120756 4.073330 4.347499 4.394528 15 C 2.816889 4.532898 5.151871 4.214973 3.981558 16 O 2.975558 5.067142 6.114233 5.297658 4.612245 17 O 3.809240 5.403623 5.405212 3.810827 4.100058 18 C 4.213781 5.151082 4.535107 2.818721 3.982065 19 O 5.296502 6.113987 5.070069 2.977484 4.612852 20 H 4.346621 4.072945 3.123251 2.768628 4.395615 11 12 13 14 15 11 H 0.000000 12 C 2.716747 0.000000 13 C 2.716688 1.493330 0.000000 14 H 3.758522 2.248692 1.083093 0.000000 15 C 2.596532 2.376303 1.501056 2.173835 0.000000 16 O 3.296105 3.539958 2.428185 2.781491 1.186460 17 O 2.422666 2.355659 2.355787 3.224567 1.384967 18 C 2.595507 1.500962 2.376589 3.261791 2.273087 19 O 3.294183 2.428423 3.540337 4.393142 3.392413 20 H 3.758338 1.083129 2.249056 2.601104 3.261871 16 17 18 19 20 16 O 0.000000 17 O 2.246029 0.000000 18 C 3.392498 1.385085 0.000000 19 O 4.443751 2.245952 1.186487 0.000000 20 H 4.392939 3.225040 2.174502 2.782732 0.000000 Symmetry turned off by external request. Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5648295 1.0412661 0.7406099 Standard basis: CC-pVTZ (5D, 7F) 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 714.4214463754 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 472 RedAO= T EigKep= 8.29D-05 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Initial guess from the checkpoint file: "/scratch/webmo-5066/567543/Gau-5527.chk" B after Tr= 0.000018 -0.000136 -0.000038 Rot= 1.000000 -0.000007 -0.000001 0.000011 Ang= 0.00 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RM062X) = -573.398362777 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0061 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 472 NBasis= 472 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 472 NOA= 43 NOB= 43 NVA= 429 NVB= 429 **** Warning!!: The largest alpha MO coefficient is 0.16565553D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000320436 0.002706680 0.000732727 2 6 -0.007764829 0.033239849 0.002385259 3 6 0.002993207 0.003344143 0.000571603 4 6 0.000378728 0.002015541 0.004106844 5 6 -0.011427250 0.030992712 0.007496252 6 1 -0.000497736 0.001049292 0.000582165 7 1 0.000124677 -0.001325203 -0.000399309 8 1 0.000118915 -0.001344271 -0.000415411 9 1 -0.000012450 0.001301975 -0.000108908 10 1 0.001186972 0.000386071 0.001043268 11 1 -0.000145621 -0.000901057 -0.000451721 12 6 0.001523310 -0.037603014 -0.002458438 13 6 0.010690050 -0.032524130 -0.014916288 14 1 -0.000925311 -0.000814205 0.000315325 15 6 0.001596767 -0.005107457 -0.001921387 16 8 -0.000894557 0.002144220 0.000989452 17 8 0.002749785 0.005719517 0.004229772 18 6 0.000528590 -0.005609581 -0.000566505 19 8 -0.000126679 0.002562540 0.000039765 20 1 0.000223867 -0.000233622 -0.001254465 ------------------------------------------------------------------- Cartesian Forces: Max 0.037603014 RMS 0.009429091 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001324( 1) 3 C 2 -0.004506( 2) 1 -0.002485( 20) 4 C 3 -0.006069( 3) 2 -0.032433( 21) 1 -0.007441( 38) 0 5 C 4 0.006676( 4) 3 -0.016953( 22) 2 0.087475( 39) 0 6 H 5 -0.000444( 5) 4 0.000718( 23) 3 0.000349( 40) 0 7 H 4 -0.000143( 6) 5 0.000227( 24) 6 -0.002299( 41) 0 8 H 3 -0.000148( 7) 2 0.000198( 25) 1 0.002337( 42) 0 9 H 2 -0.000464( 8) 3 0.000778( 26) 4 0.001935( 43) 0 10 H 1 -0.000561( 9) 2 -0.001907( 27) 3 -0.002418( 44) 0 11 H 1 -0.000013( 10) 2 0.001056( 28) 3 -0.001601( 45) 0 12 C 2 -0.073056( 11) 3 -0.058833( 29) 4 0.150869( 46) 0 13 C 12 0.007370( 12) 2 -0.097374( 30) 3 0.007482( 47) 0 14 H 13 -0.001177( 13) 12 -0.000738( 31) 2 0.015486( 48) 0 15 C 13 -0.004069( 14) 12 -0.005626( 32) 14 0.020553( 49) 0 16 O 15 -0.000361( 15) 13 0.001358( 33) 12 -0.004154( 50) 0 17 O 15 -0.002567( 16) 13 -0.008130( 34) 12 0.016125( 51) 0 18 C 12 -0.000316( 17) 13 -0.000382( 35) 14 0.006092( 52) 0 19 O 18 -0.000368( 18) 12 0.001262( 36) 13 0.004242( 53) 0 20 H 12 -0.001202( 19) 13 -0.000738( 37) 14 -0.000513( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.150869130 RMS 0.030870581 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= -0.0025758733 Current lowest Hessian eigenvalue = 0.0002994597 Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000019695 at pt 47 Maximum DWI gradient std dev = 0.007302815 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31317 NET REACTION COORDINATE UP TO THIS POINT = 2.81805 # 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 0.169584 -1.611053 -0.482440 2 6 0 0.117831 -1.399108 1.028228 3 6 0 1.541734 -1.598891 1.417116 4 6 0 2.306783 -1.210165 0.390043 5 6 0 1.406265 -0.744085 -0.701069 6 1 0 1.805905 -0.629747 -1.702800 7 1 0 3.379724 -1.086964 0.392992 8 1 0 1.875120 -1.852135 2.412663 9 1 0 -0.661946 -1.882599 1.606574 10 1 0 0.363416 -2.653543 -0.732795 11 1 0 -0.717472 -1.276473 -1.015903 12 6 0 -0.073237 0.344462 1.055606 13 6 0 0.787055 0.779758 -0.098060 14 1 0 1.606846 1.468945 0.068081 15 6 0 -0.183139 1.265047 -1.140447 16 8 0 0.043915 1.702505 -2.219417 17 8 0 -1.477798 1.014123 -0.718775 18 6 0 -1.484444 0.605599 0.604176 19 8 0 -2.498693 0.413806 1.188691 20 1 0 0.127519 0.719522 2.052497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526342 0.000000 3 C 2.343343 1.489512 0.000000 4 C 2.342980 2.287901 1.338390 0.000000 5 C 1.526045 2.253794 2.288177 1.489526 0.000000 6 H 2.264903 3.301519 3.277637 2.228846 1.084551 7 H 3.368390 3.337800 2.165435 1.079996 2.282340 8 H 3.368768 2.282533 1.079996 2.165514 3.338102 9 H 2.264765 1.084573 2.229930 3.278027 3.301353 10 H 1.089510 2.176034 2.668865 2.668479 2.175907 11 H 1.087840 2.211616 3.335798 3.335745 2.211972 12 C 2.499718 1.754221 2.552536 2.919647 2.541608 13 C 2.498999 2.542409 2.919464 2.551002 1.751895 14 H 3.443136 3.371169 3.351978 2.787688 2.351452 15 C 2.971421 3.448400 4.209330 3.829985 2.599206 16 O 3.743334 4.491400 5.134886 4.518130 3.185464 17 O 3.108259 3.379606 4.528515 4.527691 3.377785 18 C 2.971547 2.601145 3.831240 4.209068 3.446957 19 O 3.743319 3.187257 4.519754 5.134951 4.490057 20 H 3.443727 2.353256 2.789041 3.352109 3.370380 6 7 8 9 10 6 H 0.000000 7 H 2.660508 0.000000 8 H 4.293723 2.632184 0.000000 9 H 4.314149 4.294288 2.662219 0.000000 10 H 2.667852 3.580459 3.580700 2.668027 0.000000 11 H 2.693977 4.336810 4.336817 2.692185 1.773355 12 C 3.476933 3.796180 3.234615 2.368532 3.518107 13 C 2.366421 3.232293 3.796640 3.477574 3.517088 14 H 2.753208 3.127512 4.074139 4.329807 4.379775 15 C 2.804065 4.536231 5.155370 4.205123 3.977468 16 O 2.968316 5.072814 6.119227 5.290503 4.613814 17 O 3.801752 5.407968 5.409565 3.803139 4.103905 18 C 4.204118 5.154561 4.538474 2.805785 3.977949 19 O 5.289545 6.118925 5.075710 2.970142 4.614370 20 H 4.328945 4.073596 3.130055 2.755564 4.380761 11 12 13 14 15 11 H 0.000000 12 C 2.708066 0.000000 13 C 2.708158 1.503506 0.000000 14 H 3.756967 2.249967 1.083809 0.000000 15 C 2.600067 2.383738 1.504444 2.169369 0.000000 16 O 3.301889 3.547363 2.429789 2.780279 1.186213 17 O 2.431710 2.360014 2.360036 3.215748 1.384525 18 C 2.599057 1.504489 2.383941 3.254050 2.274198 19 O 3.300005 2.430094 3.547646 4.384580 3.392829 20 H 3.756739 1.083866 2.250225 2.586107 3.254074 16 17 18 19 20 16 O 0.000000 17 O 2.245308 0.000000 18 C 3.392899 1.384607 0.000000 19 O 4.443063 2.245226 1.186231 0.000000 20 H 4.384347 3.216176 2.170032 2.781477 0.000000 Symmetry turned off by external request. Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5706740 1.0459533 0.7417975 Standard basis: CC-pVTZ (5D, 7F) 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 715.5723926023 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 472 RedAO= T EigKep= 8.33D-05 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Initial guess from the checkpoint file: "/scratch/webmo-5066/567543/Gau-5527.chk" B after Tr= 0.000028 -0.000171 -0.000045 Rot= 1.000000 -0.000014 -0.000004 0.000019 Ang= 0.00 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RM062X) = -573.404866778 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0061 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 472 NBasis= 472 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 472 NOA= 43 NOB= 43 NVA= 429 NVB= 429 **** Warning!!: The largest alpha MO coefficient is 0.15586644D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000153586 0.003375951 0.001124413 2 6 -0.006933262 0.030476606 0.002461084 3 6 0.002123669 0.003727469 0.000739758 4 6 0.000136283 0.002672724 0.003484382 5 6 -0.010099375 0.028534345 0.006968726 6 1 -0.000464149 0.001113216 0.000542725 7 1 0.000059151 -0.001351929 -0.000478627 8 1 0.000033854 -0.001372862 -0.000472130 9 1 -0.000056855 0.001329949 -0.000041086 10 1 0.001173604 0.000462573 0.001064701 11 1 -0.000114637 -0.000868489 -0.000422432 12 6 0.001339572 -0.035240542 -0.003189296 13 6 0.009163817 -0.030821608 -0.013840716 14 1 -0.000767374 -0.000997020 0.000263873 15 6 0.001603548 -0.005682140 -0.001997711 16 8 -0.000842988 0.002182336 0.001191952 17 8 0.002790270 0.006384330 0.004510796 18 6 0.000658768 -0.006131486 -0.000796602 19 8 0.000051683 0.002679709 0.000065813 20 1 0.000298006 -0.000473135 -0.001179623 ------------------------------------------------------------------- Cartesian Forces: Max 0.035240542 RMS 0.008806475 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001767( 1) 3 C 2 -0.004745( 2) 1 -0.002861( 20) 4 C 3 -0.005005( 3) 2 -0.029543( 21) 1 -0.009374( 38) 0 5 C 4 0.005873( 4) 3 -0.014887( 22) 2 0.081164( 39) 0 6 H 5 -0.000382( 5) 4 0.000688( 23) 3 0.000331( 40) 0 7 H 4 -0.000216( 6) 5 0.000093( 24) 6 -0.002367( 41) 0 8 H 3 -0.000224( 7) 2 0.000063( 25) 1 0.002393( 42) 0 9 H 2 -0.000401( 8) 3 0.000744( 26) 4 0.002029( 43) 0 10 H 1 -0.000641( 9) 2 -0.001903( 27) 3 -0.002406( 44) 0 11 H 1 -0.000039( 10) 2 0.001016( 28) 3 -0.001523( 45) 0 12 C 2 -0.069578( 11) 3 -0.056321( 29) 4 0.143274( 46) 0 13 C 12 0.006023( 12) 2 -0.092682( 30) 3 0.008067( 47) 0 14 H 13 -0.001118( 13) 12 -0.000633( 31) 2 0.016913( 48) 0 15 C 13 -0.004415( 14) 12 -0.005987( 32) 14 0.022355( 49) 0 16 O 15 -0.000523( 15) 13 0.001142( 33) 12 -0.004321( 50) 0 17 O 15 -0.002664( 16) 13 -0.008333( 34) 12 0.017898( 51) 0 18 C 12 -0.000559( 17) 13 -0.000604( 35) 14 0.007239( 52) 0 19 O 18 -0.000529( 18) 12 0.001057( 36) 13 0.004429( 53) 0 20 H 12 -0.001135( 19) 13 -0.000626( 37) 14 -0.000910( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.143274182 RMS 0.029332659 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 = 0.000020644 at pt 47 Maximum DWI gradient std dev = 0.007238931 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31316 NET REACTION COORDINATE UP TO THIS POINT = 3.13121 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Maximum number of steps reached. 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 0.175570 -1.618375 -0.479719 2 6 0 0.179868 -1.638433 1.018016 3 6 0 1.504430 -1.618693 1.422607 4 6 0 2.305574 -1.211666 0.346349 5 6 0 1.497535 -0.968725 -0.752143 6 1 0 1.842811 -0.699508 -1.739787 7 1 0 3.364337 -1.005636 0.399220 8 1 0 1.849878 -1.775026 2.433758 9 1 0 -0.655985 -1.969404 1.617170 10 1 0 0.266513 -2.662460 -0.807209 11 1 0 -0.697399 -1.203994 -0.972891 12 6 0 -0.083802 0.608713 1.063900 13 6 0 0.702805 1.007291 0.009712 14 1 0 1.678597 1.457423 0.040110 15 6 0 -0.196224 1.290851 -1.130088 16 8 0 0.048339 1.691453 -2.221802 17 8 0 -1.491705 0.995475 -0.736406 18 6 0 -1.488530 0.635601 0.602131 19 8 0 -2.495767 0.401751 1.187691 20 1 0 0.129755 0.672909 2.115576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497876 0.000000 3 C 2.320499 1.385116 0.000000 4 C 2.320499 2.269778 1.402082 0.000000 5 C 1.497949 2.306126 2.269812 1.385147 0.000000 6 H 2.282932 3.354465 3.310610 2.197366 1.080340 7 H 3.363959 3.305175 2.209619 1.079918 2.193615 8 H 3.363955 2.193607 1.079907 2.209596 3.305183 9 H 2.282904 1.080360 2.197327 3.310587 3.354497 10 H 1.098013 2.094657 2.755716 2.755589 2.094561 11 H 1.084899 2.218568 3.280006 3.279985 2.218517 12 C 2.722124 2.263027 2.759075 3.088330 2.878707 13 C 2.722434 2.879235 3.087827 2.757892 2.262004 14 H 3.462635 3.575864 3.376999 2.758789 2.558641 15 C 3.004131 3.651917 4.227756 3.834247 2.849096 16 O 3.742460 4.647781 5.134101 4.485378 3.366990 17 O 3.110934 3.579054 4.524604 4.523622 3.576854 18 C 3.003338 2.850919 3.835731 4.227653 3.650275 19 O 3.741285 3.369001 4.487646 5.134574 4.646249 20 H 3.462317 2.559189 2.760685 3.378754 3.576255 6 7 8 9 10 6 H 0.000000 7 H 2.642746 0.000000 8 H 4.309904 2.650452 0.000000 9 H 4.373303 4.309900 2.642716 0.000000 10 H 2.684697 3.714438 3.714627 2.684947 0.000000 11 H 2.700982 4.291822 4.291847 2.701107 1.756047 12 C 3.644714 3.864918 3.361227 2.698183 3.784752 13 C 2.696947 3.359665 3.864333 3.645675 3.784810 14 H 2.801312 3.006216 4.025868 4.436274 4.436819 15 C 2.913919 4.504468 5.127098 4.288131 3.993375 16 O 3.028063 5.013970 6.077522 5.351229 4.583147 17 O 3.872820 5.373568 5.375109 3.876630 4.059167 18 C 4.285432 5.126905 4.506767 2.917102 3.992947 19 O 5.348473 6.078096 5.017537 3.031770 4.582490 20 H 4.436430 4.028141 3.008729 2.801359 4.436898 11 12 13 14 15 11 H 0.000000 12 C 2.794803 0.000000 13 C 2.795687 1.374382 0.000000 14 H 3.708729 2.207827 1.075041 0.000000 15 C 2.549537 2.300333 1.479122 2.216318 0.000000 16 O 3.240296 3.462026 2.424058 2.797993 1.188333 17 O 2.350428 2.317946 2.317909 3.296541 1.385822 18 C 2.547684 1.478923 2.300231 3.319933 2.258316 19 O 3.237385 2.423991 3.461961 4.456086 3.383858 20 H 3.707503 1.075059 2.207909 2.705907 3.320007 16 17 18 19 20 16 O 0.000000 17 O 2.250005 0.000000 18 C 3.383990 1.386074 0.000000 19 O 4.445273 2.250066 1.188315 0.000000 20 H 4.456109 3.296510 2.216022 2.797832 0.000000 Symmetry turned off by external request. Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5135687 0.9966899 0.7279650 Standard basis: CC-pVTZ (5D, 7F) 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 705.4888438549 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 472 RedAO= T EigKep= 7.42D-05 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Initial guess from the checkpoint file: "/scratch/webmo-5066/567543/Gau-5527.chk" B after Tr= 0.000007 0.000098 0.000078 Rot= 1.000000 -0.000100 -0.000081 0.000119 Ang= -0.02 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RM062X) = -573.360788525 A.U. after 16 cycles NFock= 16 Conv=0.68D-08 -V/T= 2.0055 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 472 NBasis= 472 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 472 NOA= 43 NOB= 43 NVA= 429 NVB= 429 **** Warning!!: The largest alpha MO coefficient is 0.17860726D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000567409 -0.000725535 -0.000002732 2 6 0.000202307 -0.002920147 -0.000445108 3 6 -0.000382579 -0.000243328 0.000689500 4 6 0.000555407 0.000172254 -0.000544978 5 6 0.000747042 -0.002782529 -0.000935558 6 1 0.000041551 -0.000193404 0.000048877 7 1 -0.000097408 -0.000004537 -0.000050635 8 1 -0.000016573 0.000039534 -0.000079085 9 1 0.000053202 -0.000093907 -0.000077257 10 1 -0.000131646 0.000041147 -0.000104747 11 1 0.000088603 0.000156798 0.000118329 12 6 -0.000641750 0.003074062 0.001136926 13 6 -0.000246014 0.003305273 0.000636931 14 1 -0.000193215 -0.000106769 0.000121591 15 6 -0.000356554 0.000378587 0.000084829 16 8 0.000115112 -0.000310734 0.000024152 17 8 -0.000370061 -0.000110185 -0.000239662 18 6 -0.000027937 0.000642076 -0.000148026 19 8 0.000072889 -0.000306282 0.000007366 20 1 0.000020215 -0.000012374 -0.000240714 ------------------------------------------------------------------- Cartesian Forces: Max 0.003305273 RMS 0.000856917 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000011( 1) 3 C 2 0.000559( 2) 1 -0.000748( 20) 4 C 3 0.001035( 3) 2 0.002254( 21) 1 0.000946( 38) 0 5 C 4 -0.000326( 4) 3 0.001059( 22) 2 -0.007990( 39) 0 6 H 5 -0.000077( 5) 4 -0.000137( 23) 3 0.000300( 40) 0 7 H 4 -0.000099( 6) 5 -0.000098( 24) 6 -0.000006( 41) 0 8 H 3 -0.000085( 7) 2 0.000026( 25) 1 -0.000043( 42) 0 9 H 2 -0.000054( 8) 3 0.000006( 26) 4 -0.000202( 43) 0 10 H 1 -0.000021( 9) 2 0.000240( 27) 3 0.000252( 44) 0 11 H 1 -0.000067( 10) 2 -0.000202( 28) 3 0.000327( 45) 0 12 C 2 0.006724( 11) 3 0.005087( 29) 4 -0.014266( 46) 0 13 C 12 -0.000168( 12) 2 0.008875( 30) 3 0.000020( 47) 0 14 H 13 -0.000216( 13) 12 -0.000264( 31) 2 -0.000008( 48) 0 15 C 13 0.000465( 14) 12 -0.000091( 32) 14 -0.000533( 49) 0 16 O 15 -0.000104( 15) 13 -0.000249( 33) 12 0.000506( 50) 0 17 O 15 0.000301( 16) 13 0.000809( 34) 12 -0.000358( 51) 0 18 C 12 0.000012( 17) 13 -0.000430( 35) 14 -0.000475( 52) 0 19 O 18 0.000001( 18) 12 -0.000241( 36) 13 -0.000507( 53) 0 20 H 12 -0.000232( 19) 13 -0.000130( 37) 14 -0.000036( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.014265650 RMS 0.002820108 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000015415 at pt 16 Maximum DWI gradient std dev = 0.415498322 at pt 1 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176137 -1.619222 -0.479947 2 6 0 0.179437 -1.638312 1.017563 3 6 0 1.504425 -1.618456 1.422955 4 6 0 2.305811 -1.211522 0.346570 5 6 0 1.497324 -0.968854 -0.752260 6 1 0 1.843119 -0.701092 -1.739958 7 1 0 3.364571 -1.006218 0.398858 8 1 0 1.850015 -1.775105 2.433854 9 1 0 -0.656536 -1.969625 1.616162 10 1 0 0.266485 -2.663044 -0.807918 11 1 0 -0.696561 -1.203622 -0.972594 12 6 0 -0.084079 0.608538 1.064314 13 6 0 0.703139 1.007458 0.009411 14 1 0 1.678045 1.458456 0.041646 15 6 0 -0.196294 1.290996 -1.130087 16 8 0 0.048353 1.691327 -2.221851 17 8 0 -1.491826 0.995668 -0.736330 18 6 0 -1.488564 0.635996 0.602215 19 8 0 -2.495781 0.401661 1.187716 20 1 0 0.129997 0.674068 2.115398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497636 0.000000 3 C 2.320644 1.385760 0.000000 4 C 2.320531 2.270209 1.402291 0.000000 5 C 1.497554 2.305921 2.270153 1.385629 0.000000 6 H 2.282415 3.354123 3.310633 2.197321 1.080194 7 H 3.363657 3.305665 2.209922 1.079749 2.193874 8 H 3.363987 2.194407 1.079763 2.209555 3.305413 9 H 2.282498 1.080250 2.197818 3.310904 3.354113 10 H 1.097858 2.095240 2.756892 2.756557 2.094836 11 H 1.084908 2.217443 3.279494 3.279404 2.217384 12 C 2.723117 2.262733 2.758889 3.088584 2.879052 13 C 2.723353 2.879364 3.087975 2.757918 2.262009 14 H 3.464086 3.576062 3.377210 2.759683 2.560231 15 C 3.005121 3.651633 4.227928 3.834533 2.849213 16 O 3.743033 4.647309 5.134143 4.485470 3.366865 17 O 3.112151 3.578703 4.524785 4.523981 3.576956 18 C 3.004715 2.850828 3.835903 4.227997 3.650435 19 O 3.742220 3.368566 4.487522 5.134703 4.646149 20 H 3.463687 2.560232 2.761195 3.379108 3.576624 6 7 8 9 10 6 H 0.000000 7 H 2.642434 0.000000 8 H 4.309786 2.650712 0.000000 9 H 4.372755 4.310370 2.643721 0.000000 10 H 2.683976 3.714770 3.715519 2.684950 0.000000 11 H 2.700251 4.290996 4.291332 2.700003 1.756271 12 C 3.645979 3.865677 3.361267 2.697993 3.785682 13 C 2.697960 3.360028 3.864701 3.646010 3.785667 14 H 2.804462 3.007755 4.025935 4.436340 4.438583 15 C 2.915400 4.504956 5.127381 4.287814 3.994044 16 O 3.029369 5.014197 6.077642 5.350680 4.583376 17 O 3.874031 5.374085 5.375421 3.876195 4.059921 18 C 4.286454 5.127489 4.507152 2.917125 3.994037 19 O 5.349148 6.078499 5.017680 3.031399 4.583130 20 H 4.437298 4.028938 3.009706 2.803031 4.438549 11 12 13 14 15 11 H 0.000000 12 C 2.794289 0.000000 13 C 2.795061 1.375380 0.000000 14 H 3.708651 2.207554 1.074654 0.000000 15 C 2.549154 2.300813 1.479131 2.216788 0.000000 16 O 3.239795 3.462492 2.423830 2.798847 1.188303 17 O 2.350562 2.318176 2.318219 3.296589 1.385881 18 C 2.547839 1.478806 2.300644 3.319351 2.258287 19 O 3.237447 2.423702 3.462438 4.455459 3.383898 20 H 3.707372 1.074662 2.207900 2.704102 3.319674 16 17 18 19 20 16 O 0.000000 17 O 2.250080 0.000000 18 C 3.383960 1.386030 0.000000 19 O 4.445334 2.250050 1.188364 0.000000 20 H 4.455694 3.296375 2.216057 2.798125 0.000000 Symmetry turned off by external request. Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5133339 0.9965549 0.7279237 Standard basis: CC-pVTZ (5D, 7F) 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 705.4438085979 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 472 RedAO= T EigKep= 7.43D-05 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Initial guess from the checkpoint file: "/scratch/webmo-5066/567543/Gau-5527.chk" B after Tr= 0.000008 -0.000007 -0.000008 Rot= 1.000000 0.000000 0.000013 0.000000 Ang= 0.00 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RM062X) = -573.360791051 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0055 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 472 NBasis= 472 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 472 NOA= 43 NOB= 43 NVA= 429 NVB= 429 **** Warning!!: The largest alpha MO coefficient is 0.17563054D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000239483 -0.000364677 -0.000028822 2 6 0.000713493 -0.002855427 -0.000177676 3 6 -0.000541338 -0.000194101 0.000209211 4 6 0.000075142 0.000042164 -0.000544059 5 6 0.001147623 -0.002757045 -0.000613680 6 1 0.000048766 -0.000113027 -0.000045287 7 1 -0.000001272 0.000053893 -0.000006942 8 1 -0.000036088 0.000053745 0.000027718 9 1 0.000006691 -0.000109004 -0.000014111 10 1 -0.000106773 -0.000013111 -0.000089245 11 1 0.000045230 0.000061055 0.000044833 12 6 -0.000208307 0.003189733 0.000178144 13 6 -0.000985663 0.002828446 0.001240151 14 1 0.000073714 -0.000020811 -0.000008479 15 6 -0.000226656 0.000386689 0.000110070 16 8 0.000066512 -0.000271259 -0.000052664 17 8 -0.000267535 -0.000096599 -0.000217769 18 6 -0.000123424 0.000471640 -0.000038269 19 8 0.000063666 -0.000238623 -0.000024613 20 1 0.000016738 -0.000053679 0.000051489 ------------------------------------------------------------------- Cartesian Forces: Max 0.003189733 RMS 0.000820736 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000073( 1) 3 C 2 0.000382( 2) 1 0.000126( 20) 4 C 3 0.000849( 3) 2 0.003313( 21) 1 0.000582( 38) 0 5 C 4 -0.000724( 4) 3 0.001668( 22) 2 -0.007705( 39) 0 6 H 5 0.000030( 5) 4 -0.000079( 23) 3 0.000124( 40) 0 7 H 4 0.000008( 6) 5 -0.000053( 24) 6 0.000078( 41) 0 8 H 3 0.000006( 7) 2 -0.000075( 25) 1 -0.000099( 42) 0 9 H 2 0.000022( 8) 3 -0.000037( 26) 4 -0.000178( 43) 0 10 H 1 0.000029( 9) 2 0.000175( 27) 3 0.000213( 44) 0 11 H 1 -0.000034( 10) 2 -0.000067( 28) 3 0.000136( 45) 0 12 C 2 0.006361( 11) 3 0.005033( 29) 4 -0.013290( 46) 0 13 C 12 -0.000769( 12) 2 0.008394( 30) 3 0.000151( 47) 0 14 H 13 0.000057( 13) 12 0.000021( 31) 2 0.000096( 48) 0 15 C 13 0.000388( 14) 12 0.000126( 32) 14 -0.000419( 49) 0 16 O 15 -0.000030( 15) 13 -0.000106( 33) 12 0.000477( 50) 0 17 O 15 0.000208( 16) 13 0.000677( 34) 12 -0.000335( 51) 0 18 C 12 0.000084( 17) 13 -0.000159( 35) 14 -0.000344( 52) 0 19 O 18 -0.000020( 18) 12 -0.000140( 36) 13 -0.000410( 53) 0 20 H 12 0.000049( 19) 13 0.000040( 37) 14 -0.000089( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.013289564 RMS 0.002687758 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000002301 Magnitude of corrector gradient = 0.0063207230 Magnitude of analytic gradient = 0.0063573929 Magnitude of difference = 0.0001528530 Angle between gradients (degrees)= 1.3413 Pt 11 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000015874 at pt 20 Maximum DWI gradient std dev = 0.409714034 at pt 1 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31300 NET REACTION COORDINATE UP TO THIS POINT = 0.31300 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177690 -1.621495 -0.479937 2 6 0 0.184708 -1.659729 1.016413 3 6 0 1.500749 -1.620154 1.424417 4 6 0 2.306444 -1.211403 0.342571 5 6 0 1.505780 -0.989253 -0.757029 6 1 0 1.847281 -0.711034 -1.743234 7 1 0 3.364152 -1.001319 0.398227 8 1 0 1.846877 -1.770648 2.436124 9 1 0 -0.655268 -1.979943 1.615363 10 1 0 0.256535 -2.664468 -0.815932 11 1 0 -0.693324 -1.197664 -0.968623 12 6 0 -0.085771 0.632421 1.066024 13 6 0 0.696113 1.028819 0.018418 14 1 0 1.682576 1.455464 0.040384 15 6 0 -0.198055 1.293908 -1.129272 16 8 0 0.048728 1.689864 -2.222105 17 8 0 -1.493277 0.994967 -0.737630 18 6 0 -1.489473 0.639397 0.601831 19 8 0 -2.495403 0.400325 1.187555 20 1 0 0.131243 0.669199 2.118269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496855 0.000000 3 C 2.318847 1.378404 0.000000 4 C 2.318683 2.270864 1.409473 0.000000 5 C 1.496774 2.310816 2.270853 1.378236 0.000000 6 H 2.283067 3.358546 3.313699 2.193578 1.080106 7 H 3.362935 3.305227 2.215468 1.079805 2.188221 8 H 3.363308 2.188764 1.079816 2.215157 3.305019 9 H 2.283109 1.080202 2.194155 3.313969 3.358547 10 H 1.098591 2.090969 2.767278 2.766885 2.090557 11 H 1.084948 2.219191 3.274002 3.273839 2.219068 12 C 2.745823 2.308586 2.778414 3.105763 2.913140 13 C 2.746140 2.913043 3.105049 2.777919 2.308570 14 H 3.464548 3.591749 3.377578 2.755486 2.577550 15 C 3.010382 3.670755 4.230723 3.836069 2.873055 16 O 3.743913 4.661144 5.134366 4.482432 3.383359 17 O 3.115191 3.597181 4.525207 4.524686 3.596088 18 C 3.010198 2.874150 3.837140 4.231036 3.670224 19 O 3.743490 3.384687 4.484157 5.135114 4.660665 20 H 3.464118 2.576984 2.756467 3.379536 3.592653 6 7 8 9 10 6 H 0.000000 7 H 2.640269 0.000000 8 H 4.311591 2.654621 0.000000 9 H 4.376421 4.312176 2.641625 0.000000 10 H 2.684449 3.727939 3.728803 2.685360 0.000000 11 H 2.700279 4.286017 4.286400 2.700072 1.754156 12 C 3.665173 3.875181 3.374468 2.729568 3.811615 13 C 2.730512 3.374040 3.873831 3.664575 3.811790 14 H 2.811073 2.998588 4.021735 4.443882 4.443052 15 C 2.929188 4.504514 5.126919 4.296529 3.996696 16 O 3.037832 5.010054 6.075161 5.356235 4.580471 17 O 3.883428 5.373077 5.373822 3.884446 4.057024 18 C 4.296152 5.127483 4.506015 2.929861 3.996764 19 O 5.355703 6.076350 5.012728 3.038880 4.580402 20 H 4.445339 4.025032 2.999547 2.808820 4.442811 11 12 13 14 15 11 H 0.000000 12 C 2.803233 0.000000 13 C 2.803928 1.365999 0.000000 14 H 3.701632 2.203721 1.074996 0.000000 15 C 2.545393 2.295539 1.478852 2.220579 0.000000 16 O 3.234143 3.456598 2.424053 2.800582 1.188263 17 O 2.345402 2.316394 2.316503 3.302031 1.385767 18 C 2.544597 1.478480 2.295388 3.323113 2.256736 19 O 3.232671 2.423833 3.456539 4.459240 3.382896 20 H 3.700539 1.075019 2.204037 2.709696 3.323435 16 17 18 19 20 16 O 0.000000 17 O 2.250407 0.000000 18 C 3.382921 1.385857 0.000000 19 O 4.445368 2.250376 1.188328 0.000000 20 H 4.459531 3.301719 2.219728 2.799605 0.000000 Symmetry turned off by external request. Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5075602 0.9913481 0.7262562 Standard basis: CC-pVTZ (5D, 7F) 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 704.4438177635 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 472 RedAO= T EigKep= 7.44D-05 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Initial guess from the checkpoint file: "/scratch/webmo-5066/567543/Gau-5527.chk" B after Tr= 0.000014 -0.000147 -0.000051 Rot= 1.000000 -0.000016 0.000008 0.000024 Ang= 0.00 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RM062X) = -573.361606780 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 472 NBasis= 472 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 472 NOA= 43 NOB= 43 NVA= 429 NVB= 429 **** Warning!!: The largest alpha MO coefficient is 0.19044998D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000527837 -0.001120397 -0.000090295 2 6 0.000868185 -0.005085841 -0.000400207 3 6 -0.000415780 -0.000449131 0.000423424 4 6 0.000405305 -0.000125700 -0.000560710 5 6 0.001731013 -0.004728206 -0.001436143 6 1 0.000085714 -0.000324570 -0.000047458 7 1 -0.000015792 0.000083375 -0.000029071 8 1 -0.000061497 0.000068844 0.000020484 9 1 0.000107742 -0.000306295 -0.000082109 10 1 -0.000293253 0.000086289 -0.000192208 11 1 0.000123374 0.000120033 0.000126506 12 6 -0.000913394 0.005633875 0.001705621 13 6 -0.000706369 0.005740483 0.001452717 14 1 -0.000363965 -0.000179954 0.000011594 15 6 -0.000578418 0.000957007 0.000101217 16 8 0.000147101 -0.000605999 0.000043528 17 8 -0.000450200 -0.000241112 -0.000415575 18 6 -0.000437747 0.000999592 -0.000106342 19 8 0.000279791 -0.000504719 -0.000124930 20 1 -0.000039646 -0.000017575 -0.000400043 ------------------------------------------------------------------- Cartesian Forces: Max 0.005740483 RMS 0.001484442 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000156( 1) 3 C 2 0.001185( 2) 1 -0.000161( 20) 4 C 3 0.001373( 3) 2 0.005754( 21) 1 0.002109( 38) 0 5 C 4 -0.000850( 4) 3 0.002782( 22) 2 -0.013786( 39) 0 6 H 5 -0.000006( 5) 4 -0.000177( 23) 3 0.000432( 40) 0 7 H 4 -0.000001( 6) 5 -0.000118( 24) 6 0.000115( 41) 0 8 H 3 -0.000011( 7) 2 -0.000117( 25) 1 -0.000124( 42) 0 9 H 2 -0.000031( 8) 3 -0.000154( 26) 4 -0.000542( 43) 0 10 H 1 -0.000053( 9) 2 0.000450( 27) 3 0.000562( 44) 0 11 H 1 -0.000112( 10) 2 -0.000173( 28) 3 0.000293( 45) 0 12 C 2 0.012099( 11) 3 0.010109( 29) 4 -0.025061( 46) 0 13 C 12 -0.000389( 12) 2 0.016142( 30) 3 0.000231( 47) 0 14 H 13 -0.000405( 13) 12 -0.000055( 31) 2 -0.000058( 48) 0 15 C 13 0.000768( 14) 12 0.000111( 32) 14 -0.000695( 49) 0 16 O 15 -0.000216( 15) 13 -0.000315( 33) 12 0.000976( 50) 0 17 O 15 0.000353( 16) 13 0.001196( 34) 12 -0.000789( 51) 0 18 C 12 0.000238( 17) 13 -0.000522( 35) 14 -0.000634( 52) 0 19 O 18 -0.000201( 18) 12 -0.000332( 36) 13 -0.000916( 53) 0 20 H 12 -0.000400( 19) 13 -0.000088( 37) 14 -0.000003( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.025060822 RMS 0.005063385 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 = 0.000008682 at pt 35 Maximum DWI gradient std dev = 0.094301473 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177847 -1.622066 -0.480050 2 6 0 0.184514 -1.659624 1.016272 3 6 0 1.501086 -1.620184 1.424466 4 6 0 2.306627 -1.211524 0.342869 5 6 0 1.505557 -0.989116 -0.757112 6 1 0 1.847494 -0.712517 -1.743530 7 1 0 3.364334 -1.001486 0.398181 8 1 0 1.847012 -1.770894 2.436167 9 1 0 -0.654917 -1.981429 1.614912 10 1 0 0.255804 -2.664683 -0.816642 11 1 0 -0.693008 -1.197549 -0.968354 12 6 0 -0.086087 0.632401 1.066525 13 6 0 0.696429 1.029071 0.018058 14 1 0 1.681799 1.456447 0.040771 15 6 0 -0.198158 1.294202 -1.129264 16 8 0 0.048750 1.689771 -2.222129 17 8 0 -1.493276 0.994980 -0.737632 18 6 0 -1.489609 0.639654 0.601860 19 8 0 -2.495412 0.400228 1.187504 20 1 0 0.131097 0.670555 2.117977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496808 0.000000 3 C 2.319083 1.378963 0.000000 4 C 2.318932 2.271041 1.409166 0.000000 5 C 1.496730 2.310763 2.271024 1.378818 0.000000 6 H 2.282845 3.358425 3.313617 2.193826 1.080023 7 H 3.363050 3.305516 2.215342 1.079777 2.188585 8 H 3.363418 2.189151 1.079776 2.214957 3.305268 9 H 2.282873 1.080081 2.194338 3.313848 3.358397 10 H 1.098372 2.091602 2.768441 2.768034 2.091160 11 H 1.084917 2.218625 3.273875 3.273731 2.218503 12 C 2.746667 2.308490 2.778737 3.106255 2.913469 13 C 2.746920 2.913343 3.105480 2.778220 2.308388 14 H 3.465598 3.592124 3.378302 2.756763 2.578460 15 C 3.011225 3.670810 4.231148 3.836637 2.873096 16 O 3.744298 4.660913 5.134465 4.482715 3.383045 17 O 3.115755 3.596954 4.525478 4.524976 3.595833 18 C 3.011032 2.874213 3.837682 4.231470 3.670247 19 O 3.743892 3.384422 4.484441 5.135244 4.660425 20 H 3.465262 2.578050 2.757774 3.380260 3.593019 6 7 8 9 10 6 H 0.000000 7 H 2.640308 0.000000 8 H 4.311615 2.654739 0.000000 9 H 4.376224 4.312204 2.641672 0.000000 10 H 2.683943 3.728937 3.729821 2.684903 0.000000 11 H 2.700057 4.285777 4.286162 2.699849 1.753780 12 C 3.666599 3.875780 3.374702 2.730642 3.812344 13 C 2.731532 3.374221 3.874390 3.665951 3.812439 14 H 2.813465 3.000016 4.022554 4.444902 4.444359 15 C 2.930688 4.504954 5.127360 4.297545 3.997072 16 O 3.039000 5.010187 6.075332 5.356841 4.580342 17 O 3.884343 5.373297 5.374065 3.885399 4.056927 18 C 4.297148 5.127922 4.506490 2.931392 3.997156 19 O 5.356304 6.076549 5.012940 3.040130 4.580335 20 H 4.446363 4.025821 3.001047 2.811390 4.444249 11 12 13 14 15 11 H 0.000000 12 C 2.803177 0.000000 13 C 2.803816 1.367100 0.000000 14 H 3.701586 2.203780 1.074300 0.000000 15 C 2.545504 2.296090 1.478826 2.220258 0.000000 16 O 3.234003 3.457088 2.423726 2.800359 1.188189 17 O 2.345388 2.316598 2.316687 3.301510 1.385727 18 C 2.544692 1.478458 2.295917 3.322620 2.256783 19 O 3.232533 2.423507 3.457007 4.458664 3.382895 20 H 3.700595 1.074326 2.204041 2.708705 3.322938 16 17 18 19 20 16 O 0.000000 17 O 2.250402 0.000000 18 C 3.382929 1.385825 0.000000 19 O 4.445366 2.250368 1.188252 0.000000 20 H 4.458935 3.301264 2.219516 2.799537 0.000000 Symmetry turned off by external request. Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5073655 0.9911963 0.7262007 Standard basis: CC-pVTZ (5D, 7F) 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 704.4007426845 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 472 RedAO= T EigKep= 7.45D-05 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Initial guess from the checkpoint file: "/scratch/webmo-5066/567543/Gau-5527.chk" B after Tr= -0.000005 -0.000017 -0.000014 Rot= 1.000000 0.000000 0.000004 -0.000004 Ang= 0.00 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RM062X) = -573.361609877 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0055 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 472 NBasis= 472 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 472 NOA= 43 NOB= 43 NVA= 429 NVB= 429 **** Warning!!: The largest alpha MO coefficient is 0.18867921D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000416667 -0.000796783 -0.000052542 2 6 0.001270733 -0.005072506 -0.000324785 3 6 -0.000757481 -0.000449262 0.000341573 4 6 0.000202560 -0.000030323 -0.000878061 5 6 0.001944796 -0.004814919 -0.001094924 6 1 0.000089725 -0.000232797 -0.000086936 7 1 0.000000303 0.000084505 -0.000012343 8 1 -0.000049429 0.000070462 0.000043934 9 1 0.000022497 -0.000255141 -0.000017602 10 1 -0.000213933 -0.000019056 -0.000170394 11 1 0.000076319 0.000114594 0.000088999 12 6 -0.000473739 0.005761592 0.000462452 13 6 -0.001676219 0.005166893 0.002096199 14 1 0.000107066 -0.000015582 -0.000020456 15 6 -0.000460147 0.000836211 0.000204592 16 8 0.000113073 -0.000510070 -0.000116735 17 8 -0.000463742 -0.000212270 -0.000412171 18 6 -0.000265945 0.000924765 -0.000063053 19 8 0.000092413 -0.000491698 -0.000083567 20 1 0.000024482 -0.000058614 0.000095822 ------------------------------------------------------------------- Cartesian Forces: Max 0.005761592 RMS 0.001465166 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000134( 1) 3 C 2 0.000882( 2) 1 -0.000038( 20) 4 C 3 0.001419( 3) 2 0.005842( 21) 1 0.001670( 38) 0 5 C 4 -0.001215( 4) 3 0.002828( 22) 2 -0.013556( 39) 0 6 H 5 0.000053( 5) 4 -0.000147( 23) 3 0.000293( 40) 0 7 H 4 0.000015( 6) 5 -0.000086( 24) 6 0.000121( 41) 0 8 H 3 0.000015( 7) 2 -0.000108( 25) 1 -0.000133( 42) 0 9 H 2 0.000054( 8) 3 -0.000119( 26) 4 -0.000407( 43) 0 10 H 1 0.000048( 9) 2 0.000339( 27) 3 0.000426( 44) 0 11 H 1 -0.000059( 10) 2 -0.000143( 28) 3 0.000248( 45) 0 12 C 2 0.011713( 11) 3 0.009842( 29) 4 -0.024233( 46) 0 13 C 12 -0.001179( 12) 2 0.015638( 30) 3 0.000316( 47) 0 14 H 13 0.000088( 13) 12 0.000047( 31) 2 0.000110( 48) 0 15 C 13 0.000767( 14) 12 0.000226( 32) 14 -0.000665( 49) 0 16 O 15 -0.000043( 15) 13 -0.000165( 33) 12 0.000905( 50) 0 17 O 15 0.000361( 16) 13 0.001222( 34) 12 -0.000715( 51) 0 18 C 12 0.000224( 17) 13 -0.000394( 35) 14 -0.000575( 52) 0 19 O 18 -0.000025( 18) 12 -0.000182( 36) 13 -0.000857( 53) 0 20 H 12 0.000093( 19) 13 0.000050( 37) 14 -0.000101( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.024233152 RMS 0.004918684 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000003872 Magnitude of corrector gradient = 0.0113058716 Magnitude of analytic gradient = 0.0113491269 Magnitude of difference = 0.0002619433 Angle between gradients (degrees)= 1.3068 Pt 12 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009030 at pt 46 Maximum DWI gradient std dev = 0.085915319 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31307 NET REACTION COORDINATE UP TO THIS POINT = 0.62607 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.179580 -1.625200 -0.480145 2 6 0 0.189683 -1.680888 1.015019 3 6 0 1.498031 -1.622161 1.425927 4 6 0 2.307556 -1.211701 0.339208 5 6 0 1.513632 -1.009151 -0.761848 6 1 0 1.851831 -0.724283 -1.747114 7 1 0 3.364260 -0.997159 0.397390 8 1 0 1.844393 -1.767379 2.438327 9 1 0 -0.652946 -1.993971 1.613676 10 1 0 0.245137 -2.666544 -0.825450 11 1 0 -0.689483 -1.191681 -0.963971 12 6 0 -0.088169 0.656410 1.068839 13 6 0 0.689744 1.050782 0.026612 14 1 0 1.685386 1.454991 0.039877 15 6 0 -0.200108 1.297668 -1.128432 16 8 0 0.049100 1.688193 -2.222494 17 8 0 -1.494743 0.994343 -0.738935 18 6 0 -1.490730 0.643505 0.601562 19 8 0 -2.495122 0.398698 1.187228 20 1 0 0.132082 0.667721 2.120669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496235 0.000000 3 C 2.317635 1.372614 0.000000 4 C 2.317457 2.272058 1.415898 0.000000 5 C 1.496184 2.315454 2.272088 1.372468 0.000000 6 H 2.283262 3.362619 3.316557 2.190434 1.079943 7 H 3.362543 3.305585 2.220660 1.079832 2.183759 8 H 3.362930 2.184343 1.079819 2.220270 3.305365 9 H 2.283239 1.080016 2.190934 3.316744 3.362595 10 H 1.099059 2.088521 2.780139 2.779670 2.088079 11 H 1.085033 2.220058 3.268355 3.268168 2.219884 12 C 2.770701 2.354370 2.799184 3.124372 2.948097 13 C 2.770911 2.947716 3.123465 2.798904 2.354524 14 H 3.467774 3.608569 3.380104 2.754622 2.596972 15 C 3.017879 3.690273 4.234835 3.839177 2.897016 16 O 3.745848 4.674608 5.135058 4.480216 3.399119 17 O 3.119669 3.615315 4.526524 4.526202 3.614531 18 C 3.017787 2.897849 3.839988 4.235280 3.690033 19 O 3.745707 3.400368 4.481754 5.135975 4.674510 20 H 3.467560 2.596486 2.755366 3.382088 3.609638 6 7 8 9 10 6 H 0.000000 7 H 2.638333 0.000000 8 H 4.313470 2.658696 0.000000 9 H 4.379603 4.314039 2.639715 0.000000 10 H 2.683898 3.743142 3.744110 2.684817 0.000000 11 H 2.700010 4.280652 4.281074 2.699865 1.751549 12 C 3.687751 3.886439 3.388960 2.764116 3.839459 13 C 2.765394 3.388890 3.884793 3.686748 3.839556 14 H 2.823168 2.993238 4.020139 4.454209 4.450861 15 C 2.946439 4.505450 5.127989 4.308028 4.000627 16 O 3.048912 5.006515 6.073493 5.363526 4.577543 17 O 3.894824 5.372823 5.373261 3.895308 4.054228 18 C 4.308112 5.128781 4.506563 2.946614 4.000752 19 O 5.363529 6.074917 5.008845 3.049645 4.577728 20 H 4.455890 4.023493 2.993765 2.820977 4.450811 11 12 13 14 15 11 H 0.000000 12 C 2.812355 0.000000 13 C 2.812857 1.359013 0.000000 14 H 3.694942 2.200453 1.074647 0.000000 15 C 2.542321 2.291668 1.478822 2.223687 0.000000 16 O 3.228477 3.451999 2.423880 2.801810 1.188102 17 O 2.340468 2.315318 2.315433 3.306353 1.385566 18 C 2.541809 1.478408 2.291485 3.325915 2.255330 19 O 3.227583 2.423603 3.451900 4.461930 3.381940 20 H 3.694232 1.074702 2.200636 2.713345 3.326235 16 17 18 19 20 16 O 0.000000 17 O 2.250739 0.000000 18 C 3.381973 1.385653 0.000000 19 O 4.445455 2.250701 1.188166 0.000000 20 H 4.462210 3.306142 2.223014 2.801051 0.000000 Symmetry turned off by external request. Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5013229 0.9856572 0.7243788 Standard basis: CC-pVTZ (5D, 7F) 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 703.3247533472 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 472 RedAO= T EigKep= 7.49D-05 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Initial guess from the checkpoint file: "/scratch/webmo-5066/567543/Gau-5527.chk" B after Tr= 0.000014 -0.000172 -0.000062 Rot= 1.000000 -0.000018 0.000005 0.000016 Ang= 0.00 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RM062X) = -573.362822362 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 472 NBasis= 472 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 472 NOA= 43 NOB= 43 NVA= 429 NVB= 429 **** Warning!!: The largest alpha MO coefficient is 0.19046571D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000680876 -0.001555321 -0.000135757 2 6 0.001344960 -0.006689677 -0.000554706 3 6 -0.000527758 -0.000658675 0.000468229 4 6 0.000471272 -0.000204391 -0.000796532 5 6 0.002283656 -0.006215878 -0.001705984 6 1 0.000124174 -0.000410743 -0.000098841 7 1 -0.000010702 0.000094634 -0.000026229 8 1 -0.000067531 0.000073651 0.000040863 9 1 0.000085004 -0.000423112 -0.000066997 10 1 -0.000358048 0.000096812 -0.000234989 11 1 0.000167001 0.000149628 0.000171626 12 6 -0.001097034 0.007519769 0.001780376 13 6 -0.001332382 0.007402589 0.002097055 14 1 -0.000294547 -0.000126751 0.000021116 15 6 -0.000728227 0.001328022 0.000190108 16 8 0.000158660 -0.000788415 -0.000039466 17 8 -0.000594065 -0.000277172 -0.000530951 18 6 -0.000534458 0.001393173 -0.000081916 19 8 0.000265902 -0.000723337 -0.000186356 20 1 -0.000036754 0.000015193 -0.000310648 ------------------------------------------------------------------- Cartesian Forces: Max 0.007519769 RMS 0.001948013 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000199( 1) 3 C 2 0.001564( 2) 1 -0.000474( 20) 4 C 3 0.001700( 3) 2 0.007527( 21) 1 0.003335( 38) 0 5 C 4 -0.001241( 4) 3 0.003531( 22) 2 -0.017956( 39) 0 6 H 5 0.000033( 5) 4 -0.000229( 23) 3 0.000576( 40) 0 7 H 4 0.000006( 6) 5 -0.000120( 24) 6 0.000132( 41) 0 8 H 3 0.000006( 7) 2 -0.000140( 25) 1 -0.000139( 42) 0 9 H 2 0.000032( 8) 3 -0.000201( 26) 4 -0.000708( 43) 0 10 H 1 -0.000057( 9) 2 0.000545( 27) 3 0.000688( 44) 0 11 H 1 -0.000157( 10) 2 -0.000230( 28) 3 0.000376( 45) 0 12 C 2 0.016177( 11) 3 0.013831( 29) 4 -0.033424( 46) 0 13 C 12 -0.000745( 12) 2 0.021690( 30) 3 0.000507( 47) 0 14 H 13 -0.000319( 13) 12 -0.000067( 31) 2 0.000205( 48) 0 15 C 13 0.001056( 14) 12 0.000124( 32) 14 -0.000592( 49) 0 16 O 15 -0.000200( 15) 13 -0.000290( 33) 12 0.001318( 50) 0 17 O 15 0.000462( 16) 13 0.001568( 34) 12 -0.000930( 51) 0 18 C 12 0.000360( 17) 13 -0.000691( 35) 14 -0.000867( 52) 0 19 O 18 -0.000178( 18) 12 -0.000303( 36) 13 -0.001303( 53) 0 20 H 12 -0.000309( 19) 13 -0.000083( 37) 14 0.000044( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.033424483 RMS 0.006754400 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 = 0.000006936 at pt 35 Maximum DWI gradient std dev = 0.055860165 at pt 28 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31312 NET REACTION COORDINATE UP TO THIS POINT = 0.93919 # 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 0.181626 -1.629577 -0.480452 2 6 0 0.194575 -1.701937 1.013478 3 6 0 1.495840 -1.624362 1.427388 4 6 0 2.308864 -1.212223 0.336158 5 6 0 1.521172 -1.028770 -0.766636 6 1 0 1.856692 -0.739303 -1.751302 7 1 0 3.364576 -0.993337 0.396587 8 1 0 1.842180 -1.764583 2.440517 9 1 0 -0.650142 -2.009908 1.611563 10 1 0 0.232948 -2.668853 -0.835697 11 1 0 -0.685272 -1.185443 -0.958811 12 6 0 -0.090884 0.680314 1.072050 13 6 0 0.683633 1.072915 0.034371 14 1 0 1.687244 1.456057 0.039998 15 6 0 -0.202265 1.301828 -1.127582 16 8 0 0.049404 1.686459 -2.222963 17 8 0 -1.496197 0.993790 -0.740190 18 6 0 -1.492124 0.647953 0.601395 19 8 0 -2.494888 0.396920 1.186837 20 1 0 0.132581 0.668358 2.122832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495737 0.000000 3 C 2.316687 1.367710 0.000000 4 C 2.316502 2.273500 1.421847 0.000000 5 C 1.495746 2.319875 2.273569 1.367578 0.000000 6 H 2.283308 3.366497 3.319279 2.187602 1.079783 7 H 3.362316 3.306293 2.225515 1.079856 2.180019 8 H 3.362696 2.180589 1.079835 2.225134 3.306100 9 H 2.283203 1.079861 2.188106 3.319440 3.366463 10 H 1.099512 2.087066 2.794174 2.793643 2.086663 11 H 1.085170 2.220545 3.262490 3.262287 2.220332 12 C 2.796447 2.400008 2.820548 3.143569 2.983364 13 C 2.796518 2.982890 3.142528 2.820338 2.400034 14 H 3.472591 3.626107 3.383854 2.755693 2.617748 15 C 3.026430 3.710016 4.239578 3.843014 2.920994 16 O 3.748323 4.687948 5.136027 4.478462 3.414595 17 O 3.124837 3.633319 4.528289 4.528081 3.632626 18 C 3.026380 2.921772 3.843646 4.240062 3.709834 19 O 3.748369 3.415914 4.479884 5.137026 4.688005 20 H 3.472750 2.617787 2.756570 3.386000 3.627320 6 7 8 9 10 6 H 0.000000 7 H 2.636603 0.000000 8 H 4.315409 2.662735 0.000000 9 H 4.382638 4.315964 2.637996 0.000000 10 H 2.682916 3.759384 3.760440 2.683866 0.000000 11 H 2.699753 4.274959 4.275377 2.699592 1.748939 12 C 3.712099 3.898404 3.403962 2.800203 3.867981 13 C 2.801576 3.404122 3.896558 3.710834 3.867940 14 H 2.838499 2.990005 4.019828 4.466106 4.460572 15 C 2.965560 4.507019 5.129713 4.321007 4.005110 16 O 3.061548 5.003370 6.072214 5.371786 4.574597 17 O 3.907407 5.372900 5.373107 3.907526 4.051422 18 C 4.321370 5.130625 4.507803 2.965400 4.005285 19 O 5.372142 6.073765 5.005394 3.062075 4.575008 20 H 4.467995 4.023299 2.990460 2.836751 4.460935 11 12 13 14 15 11 H 0.000000 12 C 2.821124 0.000000 13 C 2.821435 1.353067 0.000000 14 H 3.688357 2.197418 1.074273 0.000000 15 C 2.539350 2.288463 1.478969 2.226493 0.000000 16 O 3.222678 3.448060 2.423683 2.802962 1.187914 17 O 2.335477 2.314603 2.314707 3.310088 1.385359 18 C 2.539015 1.478526 2.288238 3.328150 2.254030 19 O 3.222171 2.423370 3.447919 4.463993 3.381052 20 H 3.688087 1.074347 2.197497 2.715813 3.328452 16 17 18 19 20 16 O 0.000000 17 O 2.251064 0.000000 18 C 3.381095 1.385450 0.000000 19 O 4.445567 2.251015 1.187979 0.000000 20 H 4.464233 3.309943 2.225950 2.802385 0.000000 Symmetry turned off by external request. Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4949247 0.9797302 0.7223870 Standard basis: CC-pVTZ (5D, 7F) 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 702.1553954320 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 472 RedAO= T EigKep= 7.55D-05 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Initial guess from the checkpoint file: "/scratch/webmo-5066/567543/Gau-5527.chk" B after Tr= 0.000004 -0.000217 -0.000087 Rot= 1.000000 -0.000021 0.000005 0.000006 Ang= 0.00 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RM062X) = -573.364323676 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 472 NBasis= 472 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 472 NOA= 43 NOB= 43 NVA= 429 NVB= 429 **** Warning!!: The largest alpha MO coefficient is 0.18381978D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000813937 -0.002036097 -0.000225450 2 6 0.001769517 -0.007731009 -0.000675754 3 6 -0.000630346 -0.000843474 0.000466186 4 6 0.000490585 -0.000293301 -0.000980251 5 6 0.002654069 -0.007246348 -0.001767663 6 1 0.000150644 -0.000461389 -0.000156486 7 1 -0.000001976 0.000089565 -0.000025154 8 1 -0.000058569 0.000063604 0.000044322 9 1 0.000062211 -0.000505960 -0.000053578 10 1 -0.000394851 0.000140139 -0.000249415 11 1 0.000219257 0.000153601 0.000217407 12 6 -0.001225715 0.008873152 0.001667352 13 6 -0.001933916 0.008513097 0.002586580 14 1 -0.000156267 -0.000037905 0.000030255 15 6 -0.000826997 0.001656560 0.000266528 16 8 0.000154345 -0.000935411 -0.000124937 17 8 -0.000685969 -0.000259411 -0.000589171 18 6 -0.000618690 0.001733973 -0.000030649 19 8 0.000238504 -0.000908352 -0.000247699 20 1 -0.000019773 0.000034968 -0.000152421 ------------------------------------------------------------------- Cartesian Forces: Max 0.008873152 RMS 0.002273057 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000257( 1) 3 C 2 0.001795( 2) 1 -0.000924( 20) 4 C 3 0.001833( 3) 2 0.008638( 21) 1 0.004719( 38) 0 5 C 4 -0.001584( 4) 3 0.003872( 22) 2 -0.020720( 39) 0 6 H 5 0.000082( 5) 4 -0.000249( 23) 3 0.000692( 40) 0 7 H 4 0.000014( 6) 5 -0.000114( 24) 6 0.000122( 41) 0 8 H 3 0.000013( 7) 2 -0.000127( 25) 1 -0.000123( 42) 0 9 H 2 0.000083( 8) 3 -0.000230( 26) 4 -0.000822( 43) 0 10 H 1 -0.000098( 9) 2 0.000602( 27) 3 0.000753( 44) 0 11 H 1 -0.000219( 10) 2 -0.000270( 28) 3 0.000422( 45) 0 12 C 2 0.019196( 11) 3 0.016516( 29) 4 -0.039710( 46) 0 13 C 12 -0.001047( 12) 2 0.025857( 30) 3 0.000838( 47) 0 14 H 13 -0.000156( 13) 12 -0.000073( 31) 2 0.000751( 48) 0 15 C 13 0.001267( 14) 12 0.000114( 32) 14 -0.000232( 49) 0 16 O 15 -0.000172( 15) 13 -0.000231( 33) 12 0.001602( 50) 0 17 O 15 0.000528( 16) 13 0.001800( 34) 12 -0.000913( 51) 0 18 C 12 0.000474( 17) 13 -0.000809( 35) 14 -0.001102( 52) 0 19 O 18 -0.000149( 18) 12 -0.000243( 36) 13 -0.001633( 53) 0 20 H 12 -0.000150( 19) 13 -0.000062( 37) 14 0.000062( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.039709885 RMS 0.008000551 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 = 0.000005802 at pt 47 Maximum DWI gradient std dev = 0.031999330 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31316 NET REACTION COORDINATE UP TO THIS POINT = 1.25236 # 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 0.183881 -1.634608 -0.480821 2 6 0 0.199512 -1.722675 1.011855 3 6 0 1.493907 -1.626803 1.428702 4 6 0 2.310205 -1.213014 0.333202 5 6 0 1.528485 -1.048147 -0.771242 6 1 0 1.861410 -0.754452 -1.755503 7 1 0 3.365014 -0.990329 0.395745 8 1 0 1.840406 -1.762633 2.442386 9 1 0 -0.647256 -2.026024 1.609369 10 1 0 0.221260 -2.671362 -0.845654 11 1 0 -0.680732 -1.179855 -0.953504 12 6 0 -0.093810 0.704303 1.075359 13 6 0 0.677500 1.095261 0.041963 14 1 0 1.688690 1.457941 0.040534 15 6 0 -0.204472 1.306307 -1.126689 16 8 0 0.049695 1.684634 -2.223475 17 8 0 -1.497628 0.993361 -0.741380 18 6 0 -1.493614 0.652695 0.601312 19 8 0 -2.494668 0.395006 1.186385 20 1 0 0.132890 0.669754 2.124960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495353 0.000000 3 C 2.315708 1.363236 0.000000 4 C 2.315519 2.274940 1.427475 0.000000 5 C 1.495407 2.323918 2.275037 1.363108 0.000000 6 H 2.283329 3.370108 3.321930 2.185036 1.079752 7 H 3.362004 3.307012 2.230054 1.079872 2.176704 8 H 3.362381 2.177280 1.079846 2.229675 3.306840 9 H 2.283175 1.079842 2.185543 3.322072 3.370075 10 H 1.099709 2.085862 2.807745 2.807165 2.085474 11 H 1.085259 2.220838 3.256336 3.256135 2.220632 12 C 2.822998 2.445464 2.842491 3.163256 3.018752 13 C 2.822968 3.018266 3.162152 2.842302 2.445339 14 H 3.478523 3.643822 3.388304 2.757886 2.639153 15 C 3.035943 3.729787 4.244720 3.847318 2.944985 16 O 3.751296 4.701017 5.137097 4.476926 3.429854 17 O 3.130749 3.651160 4.530320 4.530166 3.650481 18 C 3.035912 2.945778 3.847853 4.245208 3.729592 19 O 3.751471 3.431274 4.478299 5.138137 4.701144 20 H 3.478905 2.639538 2.758862 3.390563 3.645115 6 7 8 9 10 6 H 0.000000 7 H 2.635210 0.000000 8 H 4.317308 2.666388 0.000000 9 H 4.385506 4.317854 2.636618 0.000000 10 H 2.681876 3.774935 3.776060 2.682894 0.000000 11 H 2.699380 4.269011 4.269408 2.699156 1.746372 12 C 3.736928 3.911153 3.419902 2.836575 3.896752 13 C 2.837951 3.420173 3.909213 3.735527 3.896598 14 H 2.854867 2.988355 4.020449 4.478382 4.470999 15 C 2.984963 4.509276 5.132077 4.334340 4.010247 16 O 3.074159 5.000708 6.071290 5.380095 4.571928 17 O 3.920004 5.373395 5.373485 3.919929 4.049154 18 C 4.334839 5.133036 4.509884 2.984634 4.010469 19 O 5.380648 6.072902 5.002581 3.074611 4.572533 20 H 4.480418 4.024014 2.988792 2.853364 4.471624 11 12 13 14 15 11 H 0.000000 12 C 2.830339 0.000000 13 C 2.830531 1.347470 0.000000 14 H 3.682423 2.194570 1.074265 0.000000 15 C 2.537286 2.285535 1.479243 2.229229 0.000000 16 O 3.217397 3.444408 2.423573 2.804181 1.187717 17 O 2.331348 2.314045 2.314128 3.313585 1.385154 18 C 2.537021 1.478795 2.285273 3.330158 2.252795 19 O 3.217091 2.423244 3.444228 4.465791 3.380204 20 H 3.682388 1.074360 2.194661 2.717827 3.330501 16 17 18 19 20 16 O 0.000000 17 O 2.251371 0.000000 18 C 3.380255 1.385241 0.000000 19 O 4.445679 2.251310 1.187781 0.000000 20 H 4.466071 3.313490 2.228746 2.803654 0.000000 Symmetry turned off by external request. Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4885319 0.9736532 0.7203183 Standard basis: CC-pVTZ (5D, 7F) 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 700.9702627550 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 472 RedAO= T EigKep= 7.63D-05 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Initial guess from the checkpoint file: "/scratch/webmo-5066/567543/Gau-5527.chk" B after Tr= 0.000011 -0.000222 -0.000079 Rot= 1.000000 -0.000025 0.000004 0.000004 Ang= 0.00 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RM062X) = -573.366015120 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 472 NBasis= 472 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 472 NOA= 43 NOB= 43 NVA= 429 NVB= 429 **** Warning!!: The largest alpha MO coefficient is 0.19928719D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000982870 -0.002475394 -0.000270245 2 6 0.001828648 -0.008296521 -0.000740378 3 6 -0.000472334 -0.001022395 0.000473688 4 6 0.000611701 -0.000463992 -0.000937594 5 6 0.002788647 -0.007800624 -0.001967244 6 1 0.000168690 -0.000575736 -0.000151350 7 1 0.000009319 0.000098776 -0.000029203 8 1 -0.000060424 0.000063359 0.000057982 9 1 0.000115420 -0.000607201 -0.000093081 10 1 -0.000461381 0.000070246 -0.000325363 11 1 0.000243237 0.000185865 0.000249754 12 6 -0.001514500 0.009625490 0.002079632 13 6 -0.001962428 0.009397610 0.002590574 14 1 -0.000217771 0.000016182 0.000059448 15 6 -0.000938324 0.001978077 0.000313524 16 8 0.000158871 -0.001076842 -0.000174441 17 8 -0.000746824 -0.000206337 -0.000614890 18 6 -0.000732750 0.002058304 0.000004016 19 8 0.000240207 -0.001071880 -0.000303725 20 1 -0.000040876 0.000103013 -0.000221103 ------------------------------------------------------------------- Cartesian Forces: Max 0.009625490 RMS 0.002476690 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000346( 1) 3 C 2 0.002178( 2) 1 -0.001289( 20) 4 C 3 0.001875( 3) 2 0.009438( 21) 1 0.006059( 38) 0 5 C 4 -0.001646( 4) 3 0.004075( 22) 2 -0.022557( 39) 0 6 H 5 0.000056( 5) 4 -0.000302( 23) 3 0.000868( 40) 0 7 H 4 0.000026( 6) 5 -0.000128( 24) 6 0.000130( 41) 0 8 H 3 0.000025( 7) 2 -0.000139( 25) 1 -0.000126( 42) 0 9 H 2 0.000052( 8) 3 -0.000284( 26) 4 -0.001012( 43) 0 10 H 1 -0.000015( 9) 2 0.000715( 27) 3 0.000897( 44) 0 11 H 1 -0.000241( 10) 2 -0.000321( 28) 3 0.000494( 45) 0 12 C 2 0.021419( 11) 3 0.018495( 29) 4 -0.044376( 46) 0 13 C 12 -0.000859( 12) 2 0.028942( 30) 3 0.001139( 47) 0 14 H 13 -0.000186( 13) 12 -0.000133( 31) 2 0.001320( 48) 0 15 C 13 0.001439( 14) 12 0.000083( 32) 14 0.000313( 49) 0 16 O 15 -0.000174( 15) 13 -0.000209( 33) 12 0.001858( 50) 0 17 O 15 0.000566( 16) 13 0.001953( 34) 12 -0.000795( 51) 0 18 C 12 0.000593( 17) 13 -0.000925( 35) 14 -0.001360( 52) 0 19 O 18 -0.000146( 18) 12 -0.000217( 36) 13 -0.001929( 53) 0 20 H 12 -0.000215( 19) 13 -0.000114( 37) 14 0.000174( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.044376100 RMS 0.008920072 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 = 0.000004928 at pt 47 Maximum DWI gradient std dev = 0.033794538 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31315 NET REACTION COORDINATE UP TO THIS POINT = 1.56551 # 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 0.186318 -1.640447 -0.481351 2 6 0 0.204317 -1.742995 1.010114 3 6 0 1.492524 -1.629425 1.429963 4 6 0 2.311756 -1.214127 0.330620 5 6 0 1.535510 -1.067346 -0.775818 6 1 0 1.866643 -0.772075 -1.760072 7 1 0 3.365625 -0.987341 0.394975 8 1 0 1.838807 -1.760755 2.444356 9 1 0 -0.643663 -2.044480 1.606615 10 1 0 0.207930 -2.674248 -0.856866 11 1 0 -0.675608 -1.173415 -0.947433 12 6 0 -0.097127 0.728043 1.079105 13 6 0 0.671672 1.117732 0.049017 14 1 0 1.689100 1.461725 0.041818 15 6 0 -0.206759 1.311263 -1.125757 16 8 0 0.049949 1.682717 -2.224062 17 8 0 -1.499041 0.993100 -0.742491 18 6 0 -1.495278 0.657881 0.601355 19 8 0 -2.494506 0.392953 1.185864 20 1 0 0.132814 0.673243 2.126833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495095 0.000000 3 C 2.315042 1.359651 0.000000 4 C 2.314851 2.276558 1.432539 0.000000 5 C 1.495151 2.327688 2.276676 1.359525 0.000000 6 H 2.283132 3.373417 3.324355 2.182781 1.079625 7 H 3.361917 3.308063 2.234274 1.079913 2.174046 8 H 3.362285 2.174609 1.079886 2.233912 3.307919 9 H 2.282918 1.079712 2.183294 3.324478 3.373363 10 H 1.100101 2.086351 2.823372 2.822794 2.085946 11 H 1.085481 2.220513 3.249732 3.249527 2.220303 12 C 2.850458 2.490312 2.864916 3.183547 3.054450 13 C 2.850335 3.053831 3.182401 2.864741 2.490208 14 H 3.486479 3.662295 3.394230 2.762479 2.662390 15 C 3.046696 3.749588 4.250519 3.852473 2.969131 16 O 3.754872 4.713728 5.138405 4.475923 3.444873 17 O 3.137547 3.668687 4.532842 4.532725 3.668112 18 C 3.046691 2.969833 3.852962 4.251026 3.749492 19 O 3.755148 3.446274 4.477277 5.139485 4.713990 20 H 3.486926 2.662777 2.763462 3.396519 3.663686 6 7 8 9 10 6 H 0.000000 7 H 2.633916 0.000000 8 H 4.319199 2.670076 0.000000 9 H 4.388079 4.319723 2.635331 0.000000 10 H 2.680555 3.792598 3.793719 2.681522 0.000000 11 H 2.698981 4.262423 4.262803 2.698692 1.743945 12 C 3.763997 3.924440 3.435966 2.874691 3.926402 13 C 2.876131 3.436336 3.922440 3.762419 3.926168 14 H 2.875446 2.988876 4.022310 4.492644 4.484169 15 C 3.006933 4.511998 5.134914 4.349454 4.016039 16 O 3.088959 4.998227 6.070556 5.389544 4.569172 17 O 3.934354 5.374100 5.374099 3.934064 4.046761 18 C 4.350129 5.135925 4.512491 3.006418 4.016268 19 O 5.390311 6.072220 4.999986 3.089292 4.569861 20 H 4.494791 4.025909 2.989244 2.873945 4.484842 11 12 13 14 15 11 H 0.000000 12 C 2.838493 0.000000 13 C 2.838561 1.343127 0.000000 14 H 3.676197 2.191999 1.074031 0.000000 15 C 2.534806 2.283327 1.479591 2.231625 0.000000 16 O 3.211496 3.441504 2.423353 2.805329 1.187499 17 O 2.326764 2.313835 2.313873 3.316473 1.384959 18 C 2.534609 1.479187 2.283027 3.331593 2.251689 19 O 3.211363 2.423038 3.441280 4.466954 3.379448 20 H 3.676249 1.074062 2.192090 2.718643 3.331925 16 17 18 19 20 16 O 0.000000 17 O 2.251665 0.000000 18 C 3.379497 1.385030 0.000000 19 O 4.445823 2.251595 1.187558 0.000000 20 H 4.467236 3.316365 2.231144 2.804781 0.000000 Symmetry turned off by external request. Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4819882 0.9673468 0.7181315 Standard basis: CC-pVTZ (5D, 7F) 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 699.7334190800 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 472 RedAO= T EigKep= 7.72D-05 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Initial guess from the checkpoint file: "/scratch/webmo-5066/567543/Gau-5527.chk" B after Tr= 0.000002 -0.000232 -0.000089 Rot= 1.000000 -0.000026 0.000001 0.000006 Ang= 0.00 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RM062X) = -573.367821491 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 472 NBasis= 472 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 472 NOA= 43 NOB= 43 NVA= 429 NVB= 429 **** Warning!!: The largest alpha MO coefficient is 0.20857596D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001035633 -0.003008108 -0.000435368 2 6 0.002066381 -0.008504126 -0.000814090 3 6 -0.000447836 -0.001144677 0.000416495 4 6 0.000608148 -0.000597968 -0.000983483 5 6 0.002879537 -0.008112485 -0.001848441 6 1 0.000185301 -0.000590563 -0.000199265 7 1 0.000007389 0.000075375 -0.000024702 8 1 -0.000046061 0.000044519 0.000041958 9 1 0.000080538 -0.000643205 -0.000067794 10 1 -0.000469262 0.000166849 -0.000287696 11 1 0.000308130 0.000158910 0.000288870 12 6 -0.001572964 0.010109617 0.001823187 13 6 -0.002356684 0.009704399 0.002803128 14 1 -0.000069992 0.000132548 0.000063092 15 6 -0.000957805 0.002221694 0.000364737 16 8 0.000139383 -0.001161344 -0.000252791 17 8 -0.000766527 -0.000101803 -0.000590938 18 6 -0.000785129 0.002293747 0.000084906 19 8 0.000186704 -0.001186912 -0.000351213 20 1 -0.000024882 0.000143533 -0.000030592 ------------------------------------------------------------------- Cartesian Forces: Max 0.010109617 RMS 0.002586224 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000434( 1) 3 C 2 0.002300( 2) 1 -0.001747( 20) 4 C 3 0.001770( 3) 2 0.009771( 21) 1 0.007414( 38) 0 5 C 4 -0.001827( 4) 3 0.004017( 22) 2 -0.023283( 39) 0 6 H 5 0.000102( 5) 4 -0.000305( 23) 3 0.000944( 40) 0 7 H 4 0.000020( 6) 5 -0.000102( 24) 6 0.000098( 41) 0 8 H 3 0.000018( 7) 2 -0.000105( 25) 1 -0.000089( 42) 0 9 H 2 0.000105( 8) 3 -0.000295( 26) 4 -0.001045( 43) 0 10 H 1 -0.000119( 9) 2 0.000699( 27) 3 0.000894( 44) 0 11 H 1 -0.000321( 10) 2 -0.000327( 28) 3 0.000499( 45) 0 12 C 2 0.022798( 11) 3 0.019402( 29) 4 -0.047396( 46) 0 13 C 12 -0.000998( 12) 2 0.030862( 30) 3 0.001442( 47) 0 14 H 13 -0.000002( 13) 12 -0.000126( 31) 2 0.002199( 48) 0 15 C 13 0.001531( 14) 12 0.000089( 32) 14 0.001061( 49) 0 16 O 15 -0.000135( 15) 13 -0.000123( 33) 12 0.002035( 50) 0 17 O 15 0.000569( 16) 13 0.001992( 34) 12 -0.000526( 51) 0 18 C 12 0.000687( 17) 13 -0.000948( 35) 14 -0.001603( 52) 0 19 O 18 -0.000102( 18) 12 -0.000119( 36) 13 -0.002135( 53) 0 20 H 12 -0.000022( 19) 13 -0.000096( 37) 14 0.000224( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.047396407 RMS 0.009478504 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 = 0.000004326 at pt 35 Maximum DWI gradient std dev = 0.023017463 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31318 NET REACTION COORDINATE UP TO THIS POINT = 1.87869 # 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 0.188968 -1.647156 -0.482037 2 6 0 0.209174 -1.762886 1.008324 3 6 0 1.491340 -1.632300 1.431036 4 6 0 2.313295 -1.215599 0.328084 5 6 0 1.542348 -1.086307 -0.780174 6 1 0 1.871702 -0.789319 -1.764536 7 1 0 3.366288 -0.985228 0.394217 8 1 0 1.837643 -1.759655 2.445937 9 1 0 -0.640135 -2.062423 1.603993 10 1 0 0.195594 -2.677469 -0.867308 11 1 0 -0.670088 -1.168130 -0.941442 12 6 0 -0.100613 0.751908 1.082865 13 6 0 0.665764 1.140356 0.055978 14 1 0 1.689233 1.466500 0.043354 15 6 0 -0.209059 1.316543 -1.124768 16 8 0 0.050194 1.680702 -2.224703 17 8 0 -1.500426 0.993043 -0.743511 18 6 0 -1.497028 0.663388 0.601510 19 8 0 -2.494375 0.390783 1.185287 20 1 0 0.132479 0.677529 2.128863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494984 0.000000 3 C 2.314355 1.356350 0.000000 4 C 2.314152 2.278064 1.437273 0.000000 5 C 1.495017 2.331059 2.278193 1.356212 0.000000 6 H 2.283043 3.376475 3.326706 2.180774 1.079650 7 H 3.361745 3.308964 2.238108 1.079925 2.171674 8 H 3.362114 2.172245 1.079893 2.237754 3.308835 9 H 2.282844 1.079755 2.181308 3.326831 3.376431 10 H 1.100010 2.086778 2.837907 2.837373 2.086417 11 H 1.085586 2.220006 3.242819 3.242611 2.219815 12 C 2.878938 2.534898 2.887903 3.204329 3.090189 13 C 2.878718 3.089377 3.203120 2.887719 2.534872 14 H 3.495953 3.681124 3.401086 2.768425 2.686373 15 C 3.058601 3.769334 4.256661 3.858081 2.993302 16 O 3.759093 4.726101 5.139777 4.475142 3.459700 17 O 3.145326 3.686029 4.535609 4.535514 3.685582 18 C 3.058639 2.993899 3.858580 4.257219 3.769389 19 O 3.759454 3.461038 4.476514 5.140909 4.726517 20 H 3.496305 2.686469 2.769256 3.403336 3.682573 6 7 8 9 10 6 H 0.000000 7 H 2.632941 0.000000 8 H 4.320971 2.673209 0.000000 9 H 4.390570 4.321496 2.634373 0.000000 10 H 2.679453 3.808992 3.810026 2.680307 0.000000 11 H 2.698459 4.255557 4.255931 2.698128 1.741552 12 C 3.791187 3.938436 3.452932 2.912579 3.956202 13 C 2.914139 3.453309 3.936402 3.789395 3.955920 14 H 2.896633 2.991085 4.025233 4.507200 4.498082 15 C 3.028783 4.515370 5.138279 4.364559 4.022705 16 O 3.103328 4.996238 6.070082 5.398745 4.566980 17 O 3.948488 5.375210 5.375186 3.948006 4.045302 18 C 4.365418 5.139333 4.515869 3.028083 4.022900 19 O 5.399697 6.071784 4.997999 3.103505 4.567630 20 H 4.509445 4.028806 2.991318 2.894782 4.498559 11 12 13 14 15 11 H 0.000000 12 C 2.847572 0.000000 13 C 2.847535 1.338926 0.000000 14 H 3.671171 2.189698 1.074253 0.000000 15 C 2.533724 2.281275 1.480040 2.233945 0.000000 16 O 3.206463 3.438809 2.423305 2.806495 1.187300 17 O 2.323641 2.313715 2.313712 3.319224 1.384788 18 C 2.533573 1.479701 2.280959 3.332985 2.250669 19 O 3.206432 2.423014 3.438557 4.468082 3.378765 20 H 3.671150 1.074232 2.189852 2.719432 3.333331 16 17 18 19 20 16 O 0.000000 17 O 2.251938 0.000000 18 C 3.378802 1.384835 0.000000 19 O 4.445981 2.251869 1.187354 0.000000 20 H 4.468407 3.319105 2.233450 2.805872 0.000000 Symmetry turned off by external request. Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4754705 0.9608988 0.7158669 Standard basis: CC-pVTZ (5D, 7F) 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 698.4829521284 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 472 RedAO= T EigKep= 7.82D-05 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Initial guess from the checkpoint file: "/scratch/webmo-5066/567543/Gau-5527.chk" B after Tr= 0.000013 -0.000229 -0.000076 Rot= 1.000000 -0.000025 -0.000001 0.000008 Ang= 0.00 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RM062X) = -573.369675820 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 472 NBasis= 472 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 472 NOA= 43 NOB= 43 NVA= 429 NVB= 429 **** Warning!!: The largest alpha MO coefficient is 0.21012777D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001184541 -0.003471905 -0.000493776 2 6 0.001879374 -0.008330685 -0.000831819 3 6 -0.000127188 -0.001257179 0.000336543 4 6 0.000696324 -0.000839511 -0.000752077 5 6 0.002736272 -0.007978826 -0.001944450 6 1 0.000192108 -0.000688367 -0.000170132 7 1 0.000020689 0.000081796 -0.000024515 8 1 -0.000042083 0.000046513 0.000057496 9 1 0.000148301 -0.000709158 -0.000115608 10 1 -0.000522522 0.000025225 -0.000375958 11 1 0.000298393 0.000184793 0.000290271 12 6 -0.001845565 0.010046752 0.002269303 13 6 -0.002045899 0.009968610 0.002464747 14 1 -0.000202037 0.000198147 0.000100109 15 6 -0.000997795 0.002453649 0.000376397 16 8 0.000132123 -0.001248896 -0.000264661 17 8 -0.000757044 0.000013688 -0.000541146 18 6 -0.000882114 0.002514710 0.000143955 19 8 0.000194508 -0.001272395 -0.000401681 20 1 -0.000060387 0.000263039 -0.000122998 ------------------------------------------------------------------- Cartesian Forces: Max 0.010046752 RMS 0.002599207 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000579( 1) 3 C 2 0.002607( 2) 1 -0.002028( 20) 4 C 3 0.001566( 3) 2 0.009856( 21) 1 0.008925( 38) 0 5 C 4 -0.001687( 4) 3 0.003878( 22) 2 -0.023276( 39) 0 6 H 5 0.000054( 5) 4 -0.000349( 23) 3 0.001085( 40) 0 7 H 4 0.000034( 6) 5 -0.000106( 24) 6 0.000103( 41) 0 8 H 3 0.000033( 7) 2 -0.000107( 25) 1 -0.000097( 42) 0 9 H 2 0.000047( 8) 3 -0.000339( 26) 4 -0.001189( 43) 0 10 H 1 0.000037( 9) 2 0.000792( 27) 3 0.001027( 44) 0 11 H 1 -0.000304( 10) 2 -0.000348( 28) 3 0.000535( 45) 0 12 C 2 0.023606( 11) 3 0.019698( 29) 4 -0.049244( 46) 0 13 C 12 -0.000553( 12) 2 0.031984( 30) 3 0.001605( 47) 0 14 H 13 -0.000090( 13) 12 -0.000206( 31) 2 0.002909( 48) 0 15 C 13 0.001569( 14) 12 0.000036( 32) 14 0.001877( 49) 0 16 O 15 -0.000155( 15) 13 -0.000097( 33) 12 0.002181( 50) 0 17 O 15 0.000550( 16) 13 0.001952( 34) 12 -0.000218( 51) 0 18 C 12 0.000773( 17) 13 -0.001009( 35) 14 -0.001884( 52) 0 19 O 18 -0.000117( 18) 12 -0.000074( 36) 13 -0.002300( 53) 0 20 H 12 -0.000109( 19) 13 -0.000178( 37) 14 0.000420( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.049243945 RMS 0.009799326 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 = 0.000003342 at pt 36 Maximum DWI gradient std dev = 0.028823643 at pt 58 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31314 NET REACTION COORDINATE UP TO THIS POINT = 2.19182 # 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 0.191807 -1.655160 -0.483069 2 6 0 0.213791 -1.782109 1.006380 3 6 0 1.490854 -1.635338 1.431991 4 6 0 2.315048 -1.217527 0.326082 5 6 0 1.548775 -1.104884 -0.784463 6 1 0 1.877587 -0.809957 -1.769472 7 1 0 3.367068 -0.982851 0.393676 8 1 0 1.836609 -1.758215 2.447707 9 1 0 -0.635616 -2.083539 1.600676 10 1 0 0.180779 -2.681538 -0.879753 11 1 0 -0.663836 -1.161751 -0.934556 12 6 0 -0.104534 0.775294 1.087176 13 6 0 0.660323 1.163037 0.062257 14 1 0 1.687934 1.474377 0.045878 15 6 0 -0.211395 1.322381 -1.123728 16 8 0 0.050388 1.678588 -2.225430 17 8 0 -1.501755 0.993217 -0.744401 18 6 0 -1.498967 0.669415 0.601855 19 8 0 -2.494319 0.388501 1.184631 20 1 0 0.131435 0.685349 2.130808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495011 0.000000 3 C 2.314168 1.354096 0.000000 4 C 2.313958 2.279657 1.441144 0.000000 5 C 1.494994 2.334081 2.279782 1.353947 0.000000 6 H 2.282774 3.379149 3.328690 2.179182 1.079510 7 H 3.361988 3.310192 2.241431 1.079994 2.170044 8 H 3.362357 2.170606 1.079965 2.241102 3.310077 9 H 2.282571 1.079602 2.179728 3.328811 3.379086 10 H 1.100423 2.089871 2.855695 2.855253 2.089577 11 H 1.086010 2.218627 3.235354 3.235130 2.218425 12 C 2.908710 2.578404 2.911238 3.225674 3.125945 13 C 2.908458 3.124844 3.224416 2.911152 2.578711 14 H 3.508872 3.701400 3.410348 2.778153 2.713193 15 C 3.072258 3.788932 4.263503 3.864712 3.017435 16 O 3.764266 4.737903 5.141379 4.475085 3.474085 17 O 3.154418 3.702806 4.538909 4.538867 3.702617 18 C 3.072365 3.017806 3.865235 4.264189 3.789294 19 O 3.764711 3.475224 4.476463 5.142610 4.738580 20 H 3.509128 2.712834 2.778840 3.412644 3.703052 6 7 8 9 10 6 H 0.000000 7 H 2.632044 0.000000 8 H 4.322669 2.676291 0.000000 9 H 4.392732 4.323175 2.633476 0.000000 10 H 2.678353 3.828785 3.829659 2.678923 0.000000 11 H 2.698087 4.247869 4.248258 2.697756 1.739577 12 C 3.821291 3.952725 3.469545 2.952737 3.987468 13 C 2.954601 3.470035 3.950662 3.819221 3.987243 14 H 2.923978 2.996402 4.029954 4.524936 4.516629 15 C 3.054128 4.519072 5.141939 4.382081 4.030470 16 O 3.120803 4.994331 6.069630 5.409556 4.564926 17 O 3.965118 5.376384 5.376300 3.964343 4.043893 18 C 4.383246 5.143113 4.519582 3.053159 4.030582 19 O 5.410784 6.071415 4.996067 3.120714 4.565410 20 H 4.527380 4.033589 2.996505 2.921668 4.516839 11 12 13 14 15 11 H 0.000000 12 C 2.855234 0.000000 13 C 2.855113 1.336343 0.000000 14 H 3.666230 2.187684 1.073865 0.000000 15 C 2.532074 2.280093 1.480487 2.235740 0.000000 16 O 3.200625 3.437048 2.423081 2.807507 1.187081 17 O 2.319947 2.313956 2.313897 3.321170 1.384654 18 C 2.532029 1.480267 2.279772 3.333678 2.249854 19 O 3.200766 2.422845 3.436771 4.468459 3.378224 20 H 3.666154 1.073750 2.187879 2.718858 3.333969 16 17 18 19 20 16 O 0.000000 17 O 2.252184 0.000000 18 C 3.378235 1.384651 0.000000 19 O 4.446164 2.252116 1.187126 0.000000 20 H 4.468770 3.320982 2.235210 2.806769 0.000000 Symmetry turned off by external request. Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4687391 0.9541965 0.7134828 Standard basis: CC-pVTZ (5D, 7F) 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 697.1656514591 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 472 RedAO= T EigKep= 7.94D-05 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Initial guess from the checkpoint file: "/scratch/webmo-5066/567543/Gau-5527.chk" B after Tr= -0.000005 -0.000232 -0.000091 Rot= 1.000000 -0.000025 -0.000003 0.000013 Ang= 0.00 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RM062X) = -573.371518328 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 472 NBasis= 472 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 472 NOA= 43 NOB= 43 NVA= 429 NVB= 429 **** Warning!!: The largest alpha MO coefficient is 0.20556313D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001096071 -0.003991866 -0.000751237 2 6 0.002124368 -0.007958978 -0.000876566 3 6 -0.000200234 -0.001304214 0.000221683 4 6 0.000593733 -0.000937763 -0.000834914 5 6 0.002661818 -0.007785408 -0.001556170 6 1 0.000192264 -0.000603719 -0.000214921 7 1 0.000000455 0.000042712 -0.000014101 8 1 -0.000024435 0.000026392 0.000017358 9 1 0.000073518 -0.000651528 -0.000056890 10 1 -0.000446501 0.000244122 -0.000227275 11 1 0.000387938 0.000079407 0.000315217 12 6 -0.001700733 0.009916360 0.001481784 13 6 -0.002590322 0.009483086 0.002685580 14 1 0.000121124 0.000376774 0.000080408 15 6 -0.000911275 0.002549937 0.000412702 16 8 0.000092484 -0.001247212 -0.000343859 17 8 -0.000705013 0.000172323 -0.000445666 18 6 -0.000853078 0.002587030 0.000254195 19 8 0.000099733 -0.001293939 -0.000429337 20 1 -0.000011915 0.000296485 0.000282010 ------------------------------------------------------------------- Cartesian Forces: Max 0.009916360 RMS 0.002544555 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000663( 1) 3 C 2 0.002398( 2) 1 -0.002520( 20) 4 C 3 0.001286( 3) 2 0.009344( 21) 1 0.010153( 38) 0 5 C 4 -0.001862( 4) 3 0.003419( 22) 2 -0.022254( 39) 0 6 H 5 0.000115( 5) 4 -0.000310( 23) 3 0.001013( 40) 0 7 H 4 0.000008( 6) 5 -0.000058( 24) 6 0.000056( 41) 0 8 H 3 0.000004( 7) 2 -0.000052( 25) 1 -0.000051( 42) 0 9 H 2 0.000119( 8) 3 -0.000306( 26) 4 -0.001050( 43) 0 10 H 1 -0.000208( 9) 2 0.000624( 27) 3 0.000834( 44) 0 11 H 1 -0.000427( 10) 2 -0.000275( 28) 3 0.000429( 45) 0 12 C 2 0.023509( 11) 3 0.018762( 29) 4 -0.049298( 46) 0 13 C 12 -0.000832( 12) 2 0.031847( 30) 3 0.001777( 47) 0 14 H 13 0.000278( 13) 12 -0.000137( 31) 2 0.003956( 48) 0 15 C 13 0.001521( 14) 12 0.000058( 32) 14 0.002787( 49) 0 16 O 15 -0.000090( 15) 13 0.000029( 33) 12 0.002217( 50) 0 17 O 15 0.000496( 16) 13 0.001800( 34) 12 0.000218( 51) 0 18 C 12 0.000812( 17) 13 -0.000942( 35) 14 -0.002067( 52) 0 19 O 18 -0.000046( 18) 12 0.000079( 36) 13 -0.002339( 53) 0 20 H 12 0.000299( 19) 13 -0.000117( 37) 14 0.000440( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.049297695 RMS 0.009735232 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= -0.0002836303 Current lowest Hessian eigenvalue = 0.0002929139 Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004214 at pt 35 Maximum DWI gradient std dev = 0.031656542 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31317 NET REACTION COORDINATE UP TO THIS POINT = 2.50499 # 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 0.194880 -1.664189 -0.484283 2 6 0 0.218597 -1.800927 1.004424 3 6 0 1.490254 -1.638714 1.432644 4 6 0 2.316620 -1.219892 0.323835 5 6 0 1.555077 -1.123200 -0.788381 6 1 0 1.882632 -0.827445 -1.773723 7 1 0 3.367744 -0.981766 0.393113 8 1 0 1.836057 -1.757792 2.448781 9 1 0 -0.631819 -2.101333 1.598107 10 1 0 0.169871 -2.686145 -0.889321 11 1 0 -0.657460 -1.158940 -0.928859 12 6 0 -0.108420 0.799122 1.091182 13 6 0 0.654516 1.185937 0.068813 14 1 0 1.687076 1.482853 0.048126 15 6 0 -0.213690 1.328447 -1.122615 16 8 0 0.050587 1.676376 -2.226204 17 8 0 -1.503048 0.993679 -0.745168 18 6 0 -1.500914 0.675672 0.602315 19 8 0 -2.494288 0.386114 1.183918 20 1 0 0.130196 0.693349 2.133494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495162 0.000000 3 C 2.313709 1.351590 0.000000 4 C 2.313490 2.280900 1.444905 0.000000 5 C 1.495086 2.336588 2.280989 1.351415 0.000000 6 H 2.282829 3.381536 3.330602 2.177639 1.079658 7 H 3.361932 3.310868 2.244365 1.079983 2.168339 8 H 3.362303 2.168917 1.079950 2.244030 3.310721 9 H 2.282733 1.079773 2.178207 3.330766 3.381506 10 H 1.099579 2.090994 2.869154 2.868828 2.090881 11 H 1.086006 2.217478 3.227934 3.227710 2.217280 12 C 2.939725 2.621968 2.935200 3.247470 3.161535 13 C 2.939456 3.160182 3.246097 2.935241 2.622576 14 H 3.523348 3.722115 3.420498 2.788758 2.740197 15 C 3.087113 3.808430 4.270458 3.871526 3.041516 16 O 3.770210 4.749402 5.142921 4.475039 3.488330 17 O 3.164693 3.719537 4.542270 4.542305 3.719566 18 C 3.087291 3.041702 3.872069 4.271333 3.809076 19 O 3.770711 3.489285 4.476424 5.144302 4.750300 20 H 3.523482 2.739347 2.789170 3.422837 3.723908 6 7 8 9 10 6 H 0.000000 7 H 2.631454 0.000000 8 H 4.324032 2.678442 0.000000 9 H 4.394826 4.324574 2.632884 0.000000 10 H 2.677776 3.843947 3.844598 2.678060 0.000000 11 H 2.697360 4.240432 4.240837 2.697095 1.737353 12 C 3.849376 3.967692 3.487388 2.990578 4.018323 13 C 2.992811 3.487938 3.965581 3.847017 4.018199 14 H 2.948703 3.003000 4.035730 4.541596 4.534452 15 C 3.076747 4.523403 5.145988 4.397789 4.039615 16 O 3.135322 4.993002 6.069341 5.418682 4.564326 17 O 3.979604 5.377981 5.377874 3.978577 4.044816 18 C 4.399239 5.147300 4.523998 3.075497 4.039593 19 O 5.420129 6.071235 4.994807 3.134922 4.564519 20 H 4.544249 4.039388 3.002909 2.945769 4.534309 11 12 13 14 15 11 H 0.000000 12 C 2.866360 0.000000 13 C 2.866196 1.333018 0.000000 14 H 3.664753 2.186152 1.074601 0.000000 15 C 2.534081 2.278632 1.481077 2.237719 0.000000 16 O 3.197413 3.435100 2.423296 2.808581 1.186932 17 O 2.320028 2.314092 2.314003 3.323477 1.384551 18 C 2.534110 1.480969 2.278349 3.334958 2.249098 19 O 3.197649 2.423127 3.434843 4.469526 3.377753 20 H 3.664612 1.074495 2.186427 2.719550 3.335244 16 17 18 19 20 16 O 0.000000 17 O 2.252405 0.000000 18 C 3.377734 1.384501 0.000000 19 O 4.446358 2.252346 1.186970 0.000000 20 H 4.469860 3.323308 2.237262 2.807847 0.000000 Symmetry turned off by external request. Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4621491 0.9474105 0.7110456 Standard basis: CC-pVTZ (5D, 7F) 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 695.8601154022 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 472 RedAO= T EigKep= 8.06D-05 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Initial guess from the checkpoint file: "/scratch/webmo-5066/567543/Gau-5527.chk" B after Tr= 0.000026 -0.000202 -0.000053 Rot= 1.000000 -0.000017 -0.000003 0.000010 Ang= 0.00 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RM062X) = -573.373283450 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 472 NBasis= 472 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 472 NOA= 43 NOB= 43 NVA= 429 NVB= 429 **** Warning!!: The largest alpha MO coefficient is 0.19476095D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001349913 -0.004139422 -0.000589993 2 6 0.001523126 -0.007158182 -0.000834689 3 6 0.000392171 -0.001343930 0.000109543 4 6 0.000725451 -0.001233321 -0.000311880 5 6 0.002171783 -0.006900708 -0.001743418 6 1 0.000187301 -0.000752781 -0.000124785 7 1 0.000023100 0.000077371 -0.000018198 8 1 -0.000033689 0.000051100 0.000057108 9 1 0.000211505 -0.000730084 -0.000156177 10 1 -0.000519378 -0.000228823 -0.000463484 11 1 0.000246677 0.000165932 0.000240958 12 6 -0.002152260 0.008916214 0.002572119 13 6 -0.001450750 0.009271384 0.001645053 14 1 -0.000326085 0.000413693 0.000162254 15 6 -0.000934733 0.002681660 0.000364137 16 8 0.000088490 -0.001296938 -0.000256686 17 8 -0.000626710 0.000290291 -0.000347334 18 6 -0.000951318 0.002684720 0.000298823 19 8 0.000189093 -0.001289772 -0.000479509 20 1 -0.000113686 0.000521594 -0.000123841 ------------------------------------------------------------------- Cartesian Forces: Max 0.009271384 RMS 0.002372668 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000813( 1) 3 C 2 0.002732( 2) 1 -0.002520( 20) 4 C 3 0.000905( 3) 2 0.008704( 21) 1 0.011344( 38) 0 5 C 4 -0.001356( 4) 3 0.003004( 22) 2 -0.020594( 39) 0 6 H 5 -0.000004( 5) 4 -0.000378( 23) 3 0.001174( 40) 0 7 H 4 0.000036( 6) 5 -0.000091( 24) 6 0.000100( 41) 0 8 H 3 0.000035( 7) 2 -0.000090( 25) 1 -0.000104( 42) 0 9 H 2 -0.000018( 8) 3 -0.000368( 26) 4 -0.001258( 43) 0 10 H 1 0.000304( 9) 2 0.000812( 27) 3 0.001070( 44) 0 11 H 1 -0.000247( 10) 2 -0.000295( 28) 3 0.000464( 45) 0 12 C 2 0.022842( 11) 3 0.017888( 29) 4 -0.047852( 46) 0 13 C 12 0.000231( 12) 2 0.030871( 30) 3 0.001733( 47) 0 14 H 13 -0.000103( 13) 12 -0.000329( 31) 2 0.004225( 48) 0 15 C 13 0.001426( 14) 12 -0.000097( 32) 14 0.003576( 49) 0 16 O 15 -0.000188( 15) 13 -0.000004( 33) 12 0.002247( 50) 0 17 O 15 0.000426( 16) 13 0.001587( 34) 12 0.000554( 51) 0 18 C 12 0.000825( 17) 13 -0.001026( 35) 14 -0.002310( 52) 0 19 O 18 -0.000148( 18) 12 0.000068( 36) 13 -0.002365( 53) 0 20 H 12 -0.000098( 19) 13 -0.000312( 37) 14 0.000831( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.047851913 RMS 0.009430286 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 = 0.000003538 at pt 34 Maximum DWI gradient std dev = 0.044127200 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.194924 -1.664670 -0.484429 2 6 0 0.218423 -1.800681 1.004336 3 6 0 1.490623 -1.638727 1.432559 4 6 0 2.316680 -1.220076 0.324172 5 6 0 1.554832 -1.122957 -0.788396 6 1 0 1.883019 -0.829197 -1.773998 7 1 0 3.367721 -0.981411 0.393226 8 1 0 1.836005 -1.757422 2.448912 9 1 0 -0.631350 -2.103038 1.597701 10 1 0 0.168275 -2.686444 -0.890625 11 1 0 -0.657126 -1.158080 -0.928299 12 6 0 -0.108720 0.798789 1.091549 13 6 0 0.654864 1.185909 0.068321 14 1 0 1.686105 1.484867 0.048774 15 6 0 -0.213690 1.328649 -1.122605 16 8 0 0.050587 1.676332 -2.226178 17 8 0 -1.502996 0.993673 -0.745133 18 6 0 -1.500975 0.675855 0.602404 19 8 0 -2.494248 0.386103 1.183897 20 1 0 0.129745 0.695689 2.133421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495149 0.000000 3 C 2.313947 1.352071 0.000000 4 C 2.313730 2.280878 1.444355 0.000000 5 C 1.495057 2.336490 2.280961 1.351907 0.000000 6 H 2.282689 3.381390 3.330363 2.177880 1.079543 7 H 3.362106 3.311002 2.244053 1.080008 2.168602 8 H 3.362475 2.169157 1.079978 2.243727 3.310857 9 H 2.282577 1.079637 2.178445 3.330522 3.381332 10 H 1.099876 2.092359 2.871149 2.870820 2.092243 11 H 1.086114 2.216890 3.227615 3.227390 2.216656 12 C 2.940160 2.621426 2.935246 3.247652 3.161441 13 C 2.939878 3.160115 3.246261 2.935277 2.621979 14 H 3.525268 3.723173 3.421975 2.791090 2.742049 15 C 3.087749 3.808320 4.270698 3.871941 3.041338 16 O 3.770520 4.749106 5.142925 4.475336 3.487978 17 O 3.165073 3.719185 4.542425 4.542468 3.719181 18 C 3.087934 3.041564 3.872481 4.271586 3.808937 19 O 3.771025 3.488962 4.476714 5.144314 4.749974 20 H 3.525434 2.741270 2.791540 3.424357 3.724965 6 7 8 9 10 6 H 0.000000 7 H 2.631419 0.000000 8 H 4.323978 2.678468 0.000000 9 H 4.394664 4.324508 2.632841 0.000000 10 H 2.677697 3.846019 3.846675 2.677970 0.000000 11 H 2.697352 4.239933 4.240338 2.697088 1.737413 12 C 3.850808 3.967670 3.486919 2.991644 4.019029 13 C 2.993853 3.487468 3.965540 3.848444 4.018889 14 H 2.952315 3.004830 4.036777 4.543438 4.537193 15 C 3.078442 4.523342 5.145951 4.398974 4.039887 16 O 3.136869 4.992820 6.069172 5.419476 4.564139 17 O 3.980768 5.377796 5.377673 3.979730 4.044450 18 C 4.400441 5.147279 4.523921 3.077192 4.039875 19 O 5.420938 6.071073 4.994602 3.136471 4.564342 20 H 4.546116 4.040474 3.004765 2.949430 4.537087 11 12 13 14 15 11 H 0.000000 12 C 2.865288 0.000000 13 C 2.865110 1.334135 0.000000 14 H 3.664775 2.186202 1.073880 0.000000 15 C 2.533419 2.279089 1.480900 2.237355 0.000000 16 O 3.196754 3.435516 2.422889 2.808378 1.186844 17 O 2.319286 2.314170 2.314091 3.322939 1.384558 18 C 2.533466 1.480794 2.278824 3.334439 2.249199 19 O 3.197013 2.422722 3.435273 4.468908 3.377764 20 H 3.664663 1.073774 2.186482 2.718604 3.334709 16 17 18 19 20 16 O 0.000000 17 O 2.252362 0.000000 18 C 3.377746 1.384509 0.000000 19 O 4.446289 2.252305 1.186879 0.000000 20 H 4.469231 3.322756 2.236885 2.807629 0.000000 Symmetry turned off by external request. Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4620464 0.9473445 0.7110325 Standard basis: CC-pVTZ (5D, 7F) 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 695.8372991425 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 472 RedAO= T EigKep= 8.07D-05 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Initial guess from the checkpoint file: "/scratch/webmo-5066/567543/Gau-5527.chk" B after Tr= -0.000020 0.000016 -0.000009 Rot= 1.000000 0.000001 0.000000 0.000001 Ang= 0.00 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RM062X) = -573.373286633 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 472 NBasis= 472 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 472 NOA= 43 NOB= 43 NVA= 429 NVB= 429 **** Warning!!: The largest alpha MO coefficient is 0.19681106D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001195158 -0.004022763 -0.000657142 2 6 0.001975454 -0.007306533 -0.000826847 3 6 -0.000115295 -0.001364840 0.000211849 4 6 0.000632003 -0.001032275 -0.000788180 5 6 0.002413972 -0.007167752 -0.001419675 6 1 0.000186029 -0.000626958 -0.000170597 7 1 0.000011673 0.000045826 -0.000008267 8 1 -0.000016703 0.000033287 0.000029043 9 1 0.000120273 -0.000649338 -0.000081498 10 1 -0.000422052 -0.000032846 -0.000316639 11 1 0.000265800 0.000104534 0.000234185 12 6 -0.001559834 0.009375367 0.001205479 13 6 -0.002608055 0.008847658 0.002619278 14 1 0.000197684 0.000472637 0.000086648 15 6 -0.000887447 0.002529613 0.000456693 16 8 0.000080784 -0.001191959 -0.000454144 17 8 -0.000634789 0.000321245 -0.000341462 18 6 -0.000793466 0.002587984 0.000253314 19 8 -0.000024670 -0.001288833 -0.000403343 20 1 -0.000016519 0.000365944 0.000371306 ------------------------------------------------------------------- Cartesian Forces: Max 0.009375367 RMS 0.002393385 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000740( 1) 3 C 2 0.002359( 2) 1 -0.002637( 20) 4 C 3 0.001136( 3) 2 0.008733( 21) 1 0.010871( 38) 0 5 C 4 -0.001743( 4) 3 0.003030( 22) 2 -0.020669( 39) 0 6 H 5 0.000067( 5) 4 -0.000329( 23) 3 0.001028( 40) 0 7 H 4 0.000020( 6) 5 -0.000049( 24) 6 0.000061( 41) 0 8 H 3 0.000017( 7) 2 -0.000043( 25) 1 -0.000065( 42) 0 9 H 2 0.000068( 8) 3 -0.000328( 26) 4 -0.001071( 43) 0 10 H 1 0.000084( 9) 2 0.000633( 27) 3 0.000840( 44) 0 11 H 1 -0.000282( 10) 2 -0.000242( 28) 3 0.000377( 45) 0 12 C 2 0.022665( 11) 3 0.017493( 29) 4 -0.047570( 46) 0 13 C 12 -0.000838( 12) 2 0.030628( 30) 3 0.001827( 47) 0 14 H 13 0.000389( 13) 12 -0.000140( 31) 2 0.004567( 48) 0 15 C 13 0.001479( 14) 12 0.000020( 32) 14 0.003524( 49) 0 16 O 15 0.000028( 15) 13 0.000108( 33) 12 0.002188( 50) 0 17 O 15 0.000428( 16) 13 0.001603( 34) 12 0.000633( 51) 0 18 C 12 0.000866( 17) 13 -0.000931( 35) 14 -0.002129( 52) 0 19 O 18 0.000071( 18) 12 0.000180( 36) 13 -0.002306( 53) 0 20 H 12 0.000391( 19) 13 -0.000132( 37) 14 0.000544( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.047569535 RMS 0.009361385 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000025782 Magnitude of corrector gradient = 0.0183552800 Magnitude of analytic gradient = 0.0185390811 Magnitude of difference = 0.0013306933 Angle between gradients (degrees)= 4.0944 Pt 19 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003823 at pt 46 Maximum DWI gradient std dev = 0.024543750 at pt 58 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31313 NET REACTION COORDINATE UP TO THIS POINT = 2.81812 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.198200 -1.674835 -0.485880 2 6 0 0.223054 -1.818823 1.002298 3 6 0 1.490662 -1.642227 1.433154 4 6 0 2.318464 -1.222811 0.322410 5 6 0 1.560711 -1.140669 -0.792166 6 1 0 1.888857 -0.849799 -1.778572 7 1 0 3.368482 -0.979772 0.392864 8 1 0 1.835473 -1.756353 2.450301 9 1 0 -0.626490 -2.123817 1.594514 10 1 0 0.155154 -2.692282 -0.902313 11 1 0 -0.650330 -1.154422 -0.921945 12 6 0 -0.112972 0.822126 1.095958 13 6 0 0.649473 1.208659 0.074256 14 1 0 1.683760 1.496860 0.052032 15 6 0 -0.216033 1.335172 -1.121464 16 8 0 0.050725 1.674050 -2.227051 17 8 0 -1.504239 0.994443 -0.745751 18 6 0 -1.503077 0.682530 0.603012 19 8 0 -2.494310 0.383627 1.183103 20 1 0 0.127649 0.707804 2.136152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495334 0.000000 3 C 2.313917 1.350427 0.000000 4 C 2.313693 2.282152 1.447383 0.000000 5 C 1.495186 2.338657 2.282218 1.350265 0.000000 6 H 2.282555 3.383362 3.331918 2.176654 1.079482 7 H 3.362438 3.311968 2.246610 1.080078 2.167538 8 H 3.362807 2.168066 1.080050 2.246302 3.311821 9 H 2.282485 1.079568 2.177223 3.332088 3.383293 10 H 1.100212 2.096445 2.888010 2.887767 2.096479 11 H 1.086731 2.215161 3.219983 3.219757 2.214889 12 C 2.972179 2.663887 2.959455 3.269865 3.196684 13 C 2.971857 3.195112 3.268294 2.959586 2.664654 14 H 3.543429 3.745720 3.434916 2.805808 2.772070 15 C 3.104142 3.827642 4.278292 3.879654 3.065133 16 O 3.777361 4.760100 5.144727 4.475957 3.501656 17 O 3.176614 3.735463 4.546327 4.546453 3.735609 18 C 3.104384 3.065245 3.880220 4.279396 3.828495 19 O 3.777880 3.502506 4.477344 5.146282 4.761130 20 H 3.543585 2.771024 2.806182 3.437529 3.747742 6 7 8 9 10 6 H 0.000000 7 H 2.630839 0.000000 8 H 4.325281 2.680717 0.000000 9 H 4.396339 4.325806 2.632235 0.000000 10 H 2.677367 3.864666 3.865159 2.677362 0.000000 11 H 2.697049 4.232030 4.232444 2.696825 1.736146 12 C 3.881439 3.982674 3.504174 3.031640 4.051671 13 C 3.034187 3.504817 3.980387 3.878745 4.051589 14 H 2.983284 3.014657 4.044515 4.563530 4.560298 15 C 3.104263 4.527791 5.150118 4.416969 4.050455 16 O 3.154312 4.991416 6.068824 5.430173 4.564065 17 O 3.997631 5.379347 5.379156 3.996353 4.045991 18 C 4.418732 5.151650 4.528416 3.102752 4.050320 19 O 5.431851 6.070886 4.993228 3.153615 4.563971 20 H 4.566513 4.048452 3.014536 2.979963 4.560001 11 12 13 14 15 11 H 0.000000 12 C 2.875314 0.000000 13 C 2.875075 1.332143 0.000000 14 H 3.664138 2.184787 1.073920 0.000000 15 C 2.535054 2.278332 1.481504 2.238850 0.000000 16 O 3.192967 3.434379 2.423036 2.809346 1.186727 17 O 2.319015 2.314565 2.314471 3.324488 1.384461 18 C 2.535166 1.481511 2.278128 3.335063 2.248609 19 O 3.193287 2.422941 3.434180 4.469326 3.377427 20 H 3.664027 1.073765 2.185079 2.718022 3.335231 16 17 18 19 20 16 O 0.000000 17 O 2.252560 0.000000 18 C 3.377376 1.384360 0.000000 19 O 4.446520 2.252513 1.186756 0.000000 20 H 4.469573 3.324242 2.238398 2.808569 0.000000 Symmetry turned off by external request. Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4553125 0.9403667 0.7084939 Standard basis: CC-pVTZ (5D, 7F) 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 694.4761477288 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 472 RedAO= T EigKep= 8.21D-05 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Initial guess from the checkpoint file: "/scratch/webmo-5066/567543/Gau-5527.chk" B after Tr= -0.000001 -0.000141 -0.000051 Rot= 1.000000 -0.000010 -0.000001 0.000004 Ang= 0.00 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 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. Requested convergence on RMS density matrix=1.00D-08 within 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(RM062X) = -573.374935108 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 472 NBasis= 472 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 472 NOA= 43 NOB= 43 NVA= 429 NVB= 429 **** Warning!!: The largest alpha MO coefficient is 0.18595456D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001033345 -0.004400576 -0.000897728 2 6 0.001908126 -0.006507106 -0.000817485 3 6 0.000034962 -0.001329094 0.000079932 4 6 0.000541239 -0.001113842 -0.000625087 5 6 0.002119854 -0.006497049 -0.001143094 6 1 0.000175016 -0.000569236 -0.000174718 7 1 -0.000015693 0.000027586 -0.000006465 8 1 -0.000017582 0.000030340 -0.000005062 9 1 0.000093164 -0.000601389 -0.000057819 10 1 -0.000323106 0.000223624 -0.000147465 11 1 0.000364905 -0.000029974 0.000259422 12 6 -0.001683029 0.008490716 0.001040236 13 6 -0.002443457 0.008107946 0.002171201 14 1 0.000262142 0.000592394 0.000099027 15 6 -0.000767101 0.002526604 0.000379039 16 8 0.000034553 -0.001174764 -0.000355290 17 8 -0.000535488 0.000463993 -0.000222336 18 6 -0.000811872 0.002515304 0.000382060 19 8 0.000045133 -0.001206065 -0.000466071 20 1 -0.000015114 0.000450589 0.000507703 ------------------------------------------------------------------- Cartesian Forces: Max 0.008490716 RMS 0.002206207 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000786( 1) 3 C 2 0.002175( 2) 1 -0.002881( 20) 4 C 3 0.000741( 3) 2 0.007731( 21) 1 0.011529( 38) 0 5 C 4 -0.001642( 4) 3 0.002447( 22) 2 -0.018623( 39) 0 6 H 5 0.000081( 5) 4 -0.000298( 23) 3 0.000954( 40) 0 7 H 4 -0.000011( 6) 5 -0.000033( 24) 6 0.000043( 41) 0 8 H 3 -0.000015( 7) 2 -0.000024( 25) 1 -0.000050( 42) 0 9 H 2 0.000087( 8) 3 -0.000307( 26) 4 -0.000977( 43) 0 10 H 1 -0.000200( 9) 2 0.000446( 27) 3 0.000595( 44) 0 11 H 1 -0.000424( 10) 2 -0.000150( 28) 3 0.000231( 45) 0 12 C 2 0.021377( 11) 3 0.015815( 29) 4 -0.045011( 46) 0 13 C 12 -0.000515( 12) 2 0.028873( 30) 3 0.001850( 47) 0 14 H 13 0.000500( 13) 12 -0.000155( 31) 2 0.005196( 48) 0 15 C 13 0.001298( 14) 12 -0.000036( 32) 14 0.004284( 49) 0 16 O 15 -0.000067( 15) 13 0.000158( 33) 12 0.002097( 50) 0 17 O 15 0.000339( 16) 13 0.001341( 34) 12 0.001039( 51) 0 18 C 12 0.000797( 17) 13 -0.000893( 35) 14 -0.002248( 52) 0 19 O 18 -0.000035( 18) 12 0.000252( 36) 13 -0.002207( 53) 0 20 H 12 0.000532( 19) 13 -0.000149( 37) 14 0.000667( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.045010879 RMS 0.008821895 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 = 0.000003192 at pt 46 Maximum DWI gradient std dev = 0.048036111 at pt 58 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31310 NET REACTION COORDINATE UP TO THIS POINT = 3.13122 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Maximum number of steps reached. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -573.360499 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01444 -3.13122 2 -0.01279 -2.81812 3 -0.01102 -2.50499 4 -0.00918 -2.19182 5 -0.00732 -1.87869 6 -0.00552 -1.56551 7 -0.00383 -1.25236 8 -0.00233 -0.93919 9 -0.00111 -0.62607 10 -0.00029 -0.31300 11 0.00000 0.00000 12 -0.00041 0.31275 13 -0.00173 0.62586 14 -0.00414 0.93902 15 -0.00773 1.25219 16 -0.01244 1.56537 17 -0.01809 1.87854 18 -0.02440 2.19171 19 -0.03110 2.50488 20 -0.03786 2.81805 21 -0.04437 3.13121 -------------------------------------------------------------------------- Total number of points: 20 Total number of gradient calculations: 25 Total number of Hessian calculations: 1 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.198200 -1.674835 -0.485880 2 6 0 0.223054 -1.818823 1.002298 3 6 0 1.490662 -1.642227 1.433154 4 6 0 2.318464 -1.222811 0.322410 5 6 0 1.560711 -1.140669 -0.792166 6 1 0 1.888857 -0.849799 -1.778572 7 1 0 3.368482 -0.979772 0.392864 8 1 0 1.835473 -1.756353 2.450301 9 1 0 -0.626490 -2.123817 1.594514 10 1 0 0.155154 -2.692282 -0.902313 11 1 0 -0.650330 -1.154422 -0.921945 12 6 0 -0.112972 0.822126 1.095958 13 6 0 0.649473 1.208659 0.074256 14 1 0 1.683760 1.496860 0.052032 15 6 0 -0.216033 1.335172 -1.121464 16 8 0 0.050725 1.674050 -2.227051 17 8 0 -1.504239 0.994443 -0.745751 18 6 0 -1.503077 0.682530 0.603012 19 8 0 -2.494310 0.383627 1.183103 20 1 0 0.127649 0.707804 2.136152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495334 0.000000 3 C 2.313917 1.350427 0.000000 4 C 2.313693 2.282152 1.447383 0.000000 5 C 1.495186 2.338657 2.282218 1.350265 0.000000 6 H 2.282555 3.383362 3.331918 2.176654 1.079482 7 H 3.362438 3.311968 2.246610 1.080078 2.167538 8 H 3.362807 2.168066 1.080050 2.246302 3.311821 9 H 2.282485 1.079568 2.177223 3.332088 3.383293 10 H 1.100212 2.096445 2.888010 2.887767 2.096479 11 H 1.086731 2.215161 3.219983 3.219757 2.214889 12 C 2.972179 2.663887 2.959455 3.269865 3.196684 13 C 2.971857 3.195112 3.268294 2.959586 2.664654 14 H 3.543429 3.745720 3.434916 2.805808 2.772070 15 C 3.104142 3.827642 4.278292 3.879654 3.065133 16 O 3.777361 4.760100 5.144727 4.475957 3.501656 17 O 3.176614 3.735463 4.546327 4.546453 3.735609 18 C 3.104384 3.065245 3.880220 4.279396 3.828495 19 O 3.777880 3.502506 4.477344 5.146282 4.761130 20 H 3.543585 2.771024 2.806182 3.437529 3.747742 6 7 8 9 10 6 H 0.000000 7 H 2.630839 0.000000 8 H 4.325281 2.680717 0.000000 9 H 4.396339 4.325806 2.632235 0.000000 10 H 2.677367 3.864666 3.865159 2.677362 0.000000 11 H 2.697049 4.232030 4.232444 2.696825 1.736146 12 C 3.881439 3.982674 3.504174 3.031640 4.051671 13 C 3.034187 3.504817 3.980387 3.878745 4.051589 14 H 2.983284 3.014657 4.044515 4.563530 4.560298 15 C 3.104263 4.527791 5.150118 4.416969 4.050455 16 O 3.154312 4.991416 6.068824 5.430173 4.564065 17 O 3.997631 5.379347 5.379156 3.996353 4.045991 18 C 4.418732 5.151650 4.528416 3.102752 4.050320 19 O 5.431851 6.070886 4.993228 3.153615 4.563971 20 H 4.566513 4.048452 3.014536 2.979963 4.560001 11 12 13 14 15 11 H 0.000000 12 C 2.875314 0.000000 13 C 2.875075 1.332143 0.000000 14 H 3.664138 2.184787 1.073920 0.000000 15 C 2.535054 2.278332 1.481504 2.238850 0.000000 16 O 3.192967 3.434379 2.423036 2.809346 1.186727 17 O 2.319015 2.314565 2.314471 3.324488 1.384461 18 C 2.535166 1.481511 2.278128 3.335063 2.248609 19 O 3.193287 2.422941 3.434180 4.469326 3.377427 20 H 3.664027 1.073765 2.185079 2.718022 3.335231 16 17 18 19 20 16 O 0.000000 17 O 2.252560 0.000000 18 C 3.377376 1.384360 0.000000 19 O 4.446520 2.252513 1.186756 0.000000 20 H 4.469573 3.324242 2.238398 2.808569 0.000000 Symmetry turned off by external request. Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4553125 0.9403667 0.7084939 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.69589 -19.64407 -19.64407 -10.69847 -10.69844 Alpha occ. eigenvalues -- -10.58868 -10.58753 -10.56497 -10.56492 -10.56275 Alpha occ. eigenvalues -- -10.55937 -10.55880 -1.27944 -1.21181 -1.16852 Alpha occ. eigenvalues -- -0.99517 -0.94620 -0.82757 -0.82433 -0.79088 Alpha occ. eigenvalues -- -0.72230 -0.68076 -0.65681 -0.63282 -0.62013 Alpha occ. eigenvalues -- -0.60041 -0.59722 -0.56268 -0.54188 -0.52336 Alpha occ. eigenvalues -- -0.51675 -0.50089 -0.49686 -0.48313 -0.46409 Alpha occ. eigenvalues -- -0.44859 -0.44387 -0.41903 -0.40049 -0.39511 Alpha occ. eigenvalues -- -0.36856 -0.35325 -0.30346 Alpha virt. eigenvalues -- -0.06094 -0.01347 0.05861 0.07420 0.07661 Alpha virt. eigenvalues -- 0.08719 0.09152 0.10279 0.10778 0.11687 Alpha virt. eigenvalues -- 0.11702 0.12941 0.14266 0.18090 0.19955 Alpha virt. eigenvalues -- 0.20270 0.21091 0.21921 0.22025 0.23916 Alpha virt. eigenvalues -- 0.26687 0.27573 0.28264 0.29451 0.31102 Alpha virt. eigenvalues -- 0.31317 0.32953 0.34153 0.35422 0.36523 Alpha virt. eigenvalues -- 0.37259 0.39523 0.39556 0.40571 0.41137 Alpha virt. eigenvalues -- 0.41408 0.41633 0.43280 0.43283 0.43993 Alpha virt. eigenvalues -- 0.44303 0.45096 0.46392 0.47415 0.47429 Alpha virt. eigenvalues -- 0.48956 0.49102 0.50147 0.50534 0.51778 Alpha virt. eigenvalues -- 0.52887 0.53435 0.53692 0.55258 0.56521 Alpha virt. eigenvalues -- 0.56938 0.58203 0.61011 0.61451 0.62434 Alpha virt. eigenvalues -- 0.62556 0.66356 0.67810 0.68255 0.68386 Alpha virt. eigenvalues -- 0.70487 0.70609 0.72069 0.73368 0.73689 Alpha virt. eigenvalues -- 0.76663 0.77244 0.79789 0.81739 0.82380 Alpha virt. eigenvalues -- 0.82487 0.83810 0.85018 0.85049 0.86411 Alpha virt. eigenvalues -- 0.86858 0.91745 0.92280 0.93523 0.94612 Alpha virt. eigenvalues -- 0.96261 0.97942 0.98959 1.00407 1.01248 Alpha virt. eigenvalues -- 1.02140 1.03737 1.05060 1.05711 1.06627 Alpha virt. eigenvalues -- 1.08863 1.09396 1.09538 1.12074 1.12168 Alpha virt. eigenvalues -- 1.12798 1.14543 1.15825 1.15944 1.17502 Alpha virt. eigenvalues -- 1.18099 1.18149 1.19774 1.20080 1.22441 Alpha virt. eigenvalues -- 1.23553 1.25872 1.25967 1.27045 1.27912 Alpha virt. eigenvalues -- 1.29427 1.29508 1.30094 1.32554 1.33422 Alpha virt. eigenvalues -- 1.34476 1.35981 1.36735 1.38269 1.39132 Alpha virt. eigenvalues -- 1.41150 1.43188 1.43327 1.46826 1.47028 Alpha virt. eigenvalues -- 1.49538 1.51489 1.52925 1.53039 1.55380 Alpha virt. eigenvalues -- 1.57437 1.59659 1.60626 1.63401 1.65586 Alpha virt. eigenvalues -- 1.66841 1.69001 1.70733 1.71651 1.71803 Alpha virt. eigenvalues -- 1.74934 1.76474 1.78484 1.81664 1.82894 Alpha virt. eigenvalues -- 1.85996 1.87272 1.96778 1.98022 2.01512 Alpha virt. eigenvalues -- 2.06033 2.07092 2.08172 2.09451 2.10299 Alpha virt. eigenvalues -- 2.13966 2.15969 2.19271 2.21965 2.22439 Alpha virt. eigenvalues -- 2.23068 2.23999 2.26579 2.27255 2.30761 Alpha virt. eigenvalues -- 2.33626 2.33733 2.34074 2.35062 2.37148 Alpha virt. eigenvalues -- 2.37437 2.39413 2.40112 2.42117 2.44425 Alpha virt. eigenvalues -- 2.45245 2.47764 2.49443 2.49967 2.53866 Alpha virt. eigenvalues -- 2.56728 2.57366 2.57596 2.58592 2.58923 Alpha virt. eigenvalues -- 2.60877 2.62335 2.62871 2.63306 2.68865 Alpha virt. eigenvalues -- 2.69211 2.71444 2.71481 2.72628 2.75089 Alpha virt. eigenvalues -- 2.76243 2.76801 2.77411 2.78987 2.80769 Alpha virt. eigenvalues -- 2.83069 2.83174 2.84429 2.84474 2.86745 Alpha virt. eigenvalues -- 2.86762 2.89156 2.89841 2.91241 2.92020 Alpha virt. eigenvalues -- 2.92244 2.93902 2.94713 2.95509 2.98040 Alpha virt. eigenvalues -- 2.99192 3.00409 3.01303 3.02334 3.02645 Alpha virt. eigenvalues -- 3.03945 3.04822 3.05970 3.06764 3.07806 Alpha virt. eigenvalues -- 3.08907 3.09100 3.09815 3.10384 3.14021 Alpha virt. eigenvalues -- 3.14681 3.16085 3.16999 3.17422 3.20194 Alpha virt. eigenvalues -- 3.21164 3.21218 3.23262 3.23634 3.24576 Alpha virt. eigenvalues -- 3.24734 3.25381 3.25672 3.27363 3.29223 Alpha virt. eigenvalues -- 3.30265 3.32253 3.32743 3.33866 3.36131 Alpha virt. eigenvalues -- 3.36696 3.37671 3.39178 3.39648 3.40768 Alpha virt. eigenvalues -- 3.41149 3.41847 3.43274 3.45050 3.46615 Alpha virt. eigenvalues -- 3.47591 3.47883 3.52229 3.52695 3.53640 Alpha virt. eigenvalues -- 3.56873 3.57365 3.58876 3.59723 3.61627 Alpha virt. eigenvalues -- 3.63998 3.65088 3.65813 3.66417 3.68646 Alpha virt. eigenvalues -- 3.69272 3.70843 3.74298 3.76996 3.78731 Alpha virt. eigenvalues -- 3.79313 3.79692 3.80242 3.81419 3.84321 Alpha virt. eigenvalues -- 3.86693 3.87041 3.87918 3.88327 3.90147 Alpha virt. eigenvalues -- 3.92826 3.94894 3.95510 3.97709 3.99177 Alpha virt. eigenvalues -- 4.01282 4.02353 4.02598 4.04351 4.07277 Alpha virt. eigenvalues -- 4.08475 4.08754 4.09761 4.11963 4.12428 Alpha virt. eigenvalues -- 4.14299 4.15620 4.15753 4.17759 4.19044 Alpha virt. eigenvalues -- 4.19365 4.21904 4.23491 4.23508 4.25219 Alpha virt. eigenvalues -- 4.27337 4.28428 4.30363 4.31134 4.32220 Alpha virt. eigenvalues -- 4.34756 4.37243 4.37751 4.38433 4.39244 Alpha virt. eigenvalues -- 4.43247 4.45027 4.45823 4.46892 4.53044 Alpha virt. eigenvalues -- 4.54534 4.56453 4.58775 4.61993 4.62723 Alpha virt. eigenvalues -- 4.62977 4.64429 4.66582 4.70218 4.72553 Alpha virt. eigenvalues -- 4.76257 4.76422 4.79496 4.79980 4.86313 Alpha virt. eigenvalues -- 4.89175 4.91549 4.97717 4.98030 5.01918 Alpha virt. eigenvalues -- 5.04650 5.05555 5.07341 5.10579 5.10842 Alpha virt. eigenvalues -- 5.14391 5.14855 5.16506 5.18757 5.19225 Alpha virt. eigenvalues -- 5.19651 5.21382 5.22500 5.26848 5.34254 Alpha virt. eigenvalues -- 5.36460 5.37102 5.38485 5.41436 5.42714 Alpha virt. eigenvalues -- 5.46236 5.47264 5.52417 5.55558 5.57309 Alpha virt. eigenvalues -- 5.61287 5.63467 5.71632 5.72137 5.76296 Alpha virt. eigenvalues -- 5.79484 5.88450 5.92575 5.93080 5.96864 Alpha virt. eigenvalues -- 5.97291 6.02487 6.15086 6.23556 6.25348 Alpha virt. eigenvalues -- 6.27069 6.27837 6.31304 6.32649 6.36143 Alpha virt. eigenvalues -- 6.36545 6.42120 6.43104 6.62170 6.69203 Alpha virt. eigenvalues -- 6.71829 6.74999 6.80615 6.81980 6.86109 Alpha virt. eigenvalues -- 6.95624 7.02726 7.03865 7.12457 7.22781 Alpha virt. eigenvalues -- 7.34425 7.34711 9.15816 10.08753 10.45175 Alpha virt. eigenvalues -- 11.29861 11.40286 11.71389 13.04445 13.47966 Alpha virt. eigenvalues -- 13.53375 13.74221 13.94330 14.60892 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.122290 0.324211 -0.088494 -0.088485 0.324131 -0.032857 2 C 0.324211 5.218577 0.516552 -0.089371 -0.112465 0.004968 3 C -0.088494 0.516552 5.112979 0.402548 -0.089474 0.006050 4 C -0.088485 -0.089371 0.402548 5.112683 0.516615 -0.041739 5 C 0.324131 -0.112465 -0.089474 0.516615 5.219282 0.402672 6 H -0.032857 0.004968 0.006050 -0.041739 0.402672 0.473875 7 H 0.006578 0.006022 -0.038608 0.410395 -0.044534 -0.003118 8 H 0.006566 -0.044437 0.410394 -0.038601 0.006016 -0.000166 9 H -0.032818 0.402700 -0.041759 0.006055 0.004962 -0.000131 10 H 0.380018 -0.024828 -0.001688 -0.001730 -0.024815 -0.000401 11 H 0.410754 -0.033002 0.005638 0.005679 -0.033106 -0.001003 12 C 0.009892 -0.005064 0.002114 -0.018980 -0.026808 0.001081 13 C 0.010123 -0.027040 -0.018916 0.001934 -0.004940 -0.007414 14 H -0.000242 0.000291 -0.000821 -0.001335 -0.001515 0.000251 15 C -0.000613 -0.000084 0.001345 -0.003949 0.006901 0.001950 16 O -0.002406 0.000208 0.000052 -0.000252 -0.001470 0.003533 17 O -0.003898 -0.001235 -0.000022 -0.000021 -0.001229 0.000107 18 C -0.000623 0.006977 -0.003945 0.001346 -0.000101 0.000029 19 O -0.002398 -0.001503 -0.000252 0.000051 0.000208 0.000005 20 H -0.000245 -0.001488 -0.001356 -0.000808 0.000286 -0.000022 7 8 9 10 11 12 1 C 0.006578 0.006566 -0.032818 0.380018 0.410754 0.009892 2 C 0.006022 -0.044437 0.402700 -0.024828 -0.033002 -0.005064 3 C -0.038608 0.410394 -0.041759 -0.001688 0.005638 0.002114 4 C 0.410395 -0.038601 0.006055 -0.001730 0.005679 -0.018980 5 C -0.044534 0.006016 0.004962 -0.024815 -0.033106 -0.026808 6 H -0.003118 -0.000166 -0.000131 -0.000401 -0.001003 0.001081 7 H 0.512312 -0.001188 -0.000166 -0.000415 -0.000197 0.000323 8 H -0.001188 0.512035 -0.003113 -0.000413 -0.000197 -0.000134 9 H -0.000166 -0.003113 0.474060 -0.000402 -0.000998 -0.007484 10 H -0.000415 -0.000413 -0.000402 0.505576 -0.020246 0.001533 11 H -0.000197 -0.000197 -0.000998 -0.020246 0.483973 -0.008903 12 C 0.000323 -0.000134 -0.007484 0.001533 -0.008903 5.740421 13 C -0.000146 0.000326 0.001082 0.001539 -0.008950 0.146993 14 H 0.000523 -0.000029 -0.000022 -0.000026 -0.000149 -0.021336 15 C 0.000015 -0.000001 0.000029 -0.000300 0.003151 -0.056868 16 O -0.000002 0.000001 0.000005 -0.000055 0.000073 0.010274 17 O 0.000002 0.000002 0.000108 0.000267 0.004777 -0.120281 18 C -0.000001 0.000015 0.001966 -0.000302 0.003172 0.273419 19 O 0.000001 -0.000002 0.003563 -0.000055 0.000071 -0.094656 20 H -0.000030 0.000516 0.000257 -0.000026 -0.000151 0.351283 13 14 15 16 17 18 1 C 0.010123 -0.000242 -0.000613 -0.002406 -0.003898 -0.000623 2 C -0.027040 0.000291 -0.000084 0.000208 -0.001235 0.006977 3 C -0.018916 -0.000821 0.001345 0.000052 -0.000022 -0.003945 4 C 0.001934 -0.001335 -0.003949 -0.000252 -0.000021 0.001346 5 C -0.004940 -0.001515 0.006901 -0.001470 -0.001229 -0.000101 6 H -0.007414 0.000251 0.001950 0.003533 0.000107 0.000029 7 H -0.000146 0.000523 0.000015 -0.000002 0.000002 -0.000001 8 H 0.000326 -0.000029 -0.000001 0.000001 0.000002 0.000015 9 H 0.001082 -0.000022 0.000029 0.000005 0.000108 0.001966 10 H 0.001539 -0.000026 -0.000300 -0.000055 0.000267 -0.000302 11 H -0.008950 -0.000149 0.003151 0.000073 0.004777 0.003172 12 C 0.146993 -0.021336 -0.056868 0.010274 -0.120281 0.273419 13 C 5.743046 0.351133 0.273037 -0.094751 -0.120643 -0.056901 14 H 0.351133 0.491222 -0.013768 0.000480 0.002833 0.004808 15 C 0.273037 -0.013768 4.360514 0.781232 0.359453 -0.032859 16 O -0.094751 0.000480 0.781232 7.672086 -0.085888 0.000409 17 O -0.120643 0.002833 0.359453 -0.085888 7.876014 0.359392 18 C -0.056901 0.004808 -0.032859 0.000409 0.359392 4.360655 19 O 0.010270 -0.000093 0.000411 -0.000058 -0.085916 0.781079 20 H -0.021336 -0.001795 0.004809 -0.000093 0.002843 -0.013817 19 20 1 C -0.002398 -0.000245 2 C -0.001503 -0.001488 3 C -0.000252 -0.001356 4 C 0.000051 -0.000808 5 C 0.000208 0.000286 6 H 0.000005 -0.000022 7 H 0.000001 -0.000030 8 H -0.000002 0.000516 9 H 0.003563 0.000257 10 H -0.000055 -0.000026 11 H 0.000071 -0.000151 12 C -0.094656 0.351283 13 C 0.010270 -0.021336 14 H -0.000093 -0.001795 15 C 0.000411 0.004809 16 O -0.000058 -0.000093 17 O -0.085916 0.002843 18 C 0.781079 -0.013817 19 O 7.672178 0.000491 20 H 0.000491 0.491441 Mulliken charges: 1 1 C -0.341485 2 C -0.139988 3 C -0.172338 4 C -0.172036 5 C -0.140614 6 H 0.192327 7 H 0.152234 8 H 0.152412 9 H 0.192103 10 H 0.186767 11 H 0.189614 12 C -0.176822 13 C -0.178447 14 H 0.189592 15 C 0.315595 16 O -0.283378 17 O -0.186664 18 C 0.315280 19 O -0.283393 20 H 0.189241 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034896 2 C 0.052116 3 C -0.019926 4 C -0.019803 5 C 0.051713 12 C 0.012419 13 C 0.011146 15 C 0.315595 16 O -0.283378 17 O -0.186664 18 C 0.315280 19 O -0.283393 APT charges: 1 1 C -0.794542 2 C -0.484149 3 C -0.464828 4 C -0.464953 5 C -0.484647 6 H 0.433819 7 H 0.565285 8 H 0.565455 9 H 0.433102 10 H 0.555420 11 H 0.199235 12 C -0.331905 13 C -0.332309 14 H 0.439093 15 C -0.581069 16 O 0.430015 17 O 0.028871 18 C -0.581115 19 O 0.430137 20 H 0.439085 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.039888 2 C -0.051046 3 C 0.100627 4 C 0.100331 5 C -0.050828 12 C 0.107180 13 C 0.106785 15 C -0.581069 16 O 0.430015 17 O 0.028871 18 C -0.581115 19 O 0.430137 Electronic spatial extent (au): = 1694.3022 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.7949 Y= -1.5813 Z= 2.2326 Tot= 4.6782 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.7216 YY= -69.0817 ZZ= -72.4046 XY= 2.7742 XZ= 3.3320 YZ= 4.9877 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9856 YY= 2.6543 ZZ= -0.6686 XY= 2.7742 XZ= 3.3320 YZ= 4.9877 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.3995 YYY= 20.2347 ZZZ= 12.6782 XYY= -14.4451 XXY= 5.4403 XXZ= -8.7953 XZZ= 2.0710 YZZ= -10.4988 YYZ= 3.3250 XYZ= -0.4964 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -859.7243 YYYY= -797.3513 ZZZZ= -595.9810 XXXY= 190.3963 XXXZ= 44.1826 YYYX= 195.7507 YYYZ= 134.0535 ZZZX= 24.3174 ZZZY= 139.2986 XXYY= -275.4981 XXZZ= -243.5009 YYZZ= -242.1603 XXYZ= 31.3602 YYXZ= 3.2258 ZZXY= 55.4324 N-N= 6.944761477288D+02 E-N=-2.726894369431D+03 KE= 5.703301317434D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 152.438 4.864 114.798 -13.178 -18.203 155.824 This type of calculation cannot be archived. ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 1 days 5 hours 40 minutes 43.8 seconds. File lengths (MBytes): RWF= 325 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 09 at Sun May 29 01:14:57 2016.