Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124364/Gau-4309.inp" -scrdir="/scratch/webmo-13362/124364/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 4310. 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 16-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------- #N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------- 11. o-nitromethyl benzoate -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 4 B8 5 A7 6 D6 0 H 9 B9 4 A8 5 D7 0 H 8 B10 9 A9 4 D8 0 H 7 B11 6 A10 5 D9 0 H 6 B12 7 A11 8 D10 0 N 5 B13 6 A12 7 D11 0 O 14 B14 5 A13 6 D12 0 O 14 B15 5 A14 6 D13 0 O 3 B16 4 A15 5 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.4335 B2 1.33422 B3 1.49737 B4 1.38965 B5 1.38292 B6 1.38713 B7 1.38878 B8 1.38981 B9 1.0819 B10 1.08191 B11 1.08164 B12 1.08066 B13 1.47243 B14 1.21557 B15 1.2157 B16 1.20042 B17 1.08524 B18 1.08879 B19 1.08844 A1 114.92187 A2 111.58698 A3 124.31965 A4 122.25819 A5 118.94798 A6 119.93857 A7 117.9376 A8 118.39336 A9 119.65089 A10 119.64618 A11 121.84809 A12 117.24976 A13 117.10397 A14 117.30819 A15 123.47763 A16 105.49012 A17 109.62593 A18 110.16409 D1 176.27902 D2 -46.16647 D3 176.27841 D4 0.9689 D5 0.07308 D6 -1.44773 D7 -179.34616 D8 -179.98375 D9 179.39009 D10 -179.07098 D11 -175.13281 D12 142.71828 D13 -33.90794 D14 136.92456 D15 178.78151 D16 -61.85342 D17 58.87357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4335 estimate D2E/DX2 ! ! R2 R(1,18) 1.0852 estimate D2E/DX2 ! ! R3 R(1,19) 1.0888 estimate D2E/DX2 ! ! R4 R(1,20) 1.0884 estimate D2E/DX2 ! ! R5 R(2,3) 1.3342 estimate D2E/DX2 ! ! R6 R(3,4) 1.4974 estimate D2E/DX2 ! ! R7 R(3,17) 1.2004 estimate D2E/DX2 ! ! R8 R(4,5) 1.3897 estimate D2E/DX2 ! ! R9 R(4,9) 1.3898 estimate D2E/DX2 ! ! R10 R(5,6) 1.3829 estimate D2E/DX2 ! ! R11 R(5,14) 1.4724 estimate D2E/DX2 ! ! R12 R(6,7) 1.3871 estimate D2E/DX2 ! ! R13 R(6,13) 1.0807 estimate D2E/DX2 ! ! R14 R(7,8) 1.3888 estimate D2E/DX2 ! ! R15 R(7,12) 1.0816 estimate D2E/DX2 ! ! R16 R(8,9) 1.3881 estimate D2E/DX2 ! ! R17 R(8,11) 1.0819 estimate D2E/DX2 ! ! R18 R(9,10) 1.0819 estimate D2E/DX2 ! ! R19 R(14,15) 1.2156 estimate D2E/DX2 ! ! R20 R(14,16) 1.2157 estimate D2E/DX2 ! ! A1 A(2,1,18) 105.4901 estimate D2E/DX2 ! ! A2 A(2,1,19) 109.6259 estimate D2E/DX2 ! ! A3 A(2,1,20) 110.1641 estimate D2E/DX2 ! ! A4 A(18,1,19) 110.8182 estimate D2E/DX2 ! ! A5 A(18,1,20) 111.0378 estimate D2E/DX2 ! ! A6 A(19,1,20) 109.6326 estimate D2E/DX2 ! ! A7 A(1,2,3) 114.9219 estimate D2E/DX2 ! ! A8 A(2,3,4) 111.587 estimate D2E/DX2 ! ! A9 A(2,3,17) 124.8566 estimate D2E/DX2 ! ! A10 A(4,3,17) 123.4776 estimate D2E/DX2 ! ! A11 A(3,4,5) 124.3196 estimate D2E/DX2 ! ! A12 A(3,4,9) 117.7056 estimate D2E/DX2 ! ! A13 A(5,4,9) 117.9376 estimate D2E/DX2 ! ! A14 A(4,5,6) 122.2582 estimate D2E/DX2 ! ! A15 A(4,5,14) 120.3765 estimate D2E/DX2 ! ! A16 A(6,5,14) 117.2498 estimate D2E/DX2 ! ! A17 A(5,6,7) 118.948 estimate D2E/DX2 ! ! A18 A(5,6,13) 119.1985 estimate D2E/DX2 ! ! A19 A(7,6,13) 121.8481 estimate D2E/DX2 ! ! A20 A(6,7,8) 119.9386 estimate D2E/DX2 ! ! A21 A(6,7,12) 119.6462 estimate D2E/DX2 ! ! A22 A(8,7,12) 120.4117 estimate D2E/DX2 ! ! A23 A(7,8,9) 120.2162 estimate D2E/DX2 ! ! A24 A(7,8,11) 120.1329 estimate D2E/DX2 ! ! A25 A(9,8,11) 119.6509 estimate D2E/DX2 ! ! A26 A(4,9,8) 120.687 estimate D2E/DX2 ! ! A27 A(4,9,10) 118.3934 estimate D2E/DX2 ! ! A28 A(8,9,10) 120.9191 estimate D2E/DX2 ! ! A29 A(5,14,15) 117.104 estimate D2E/DX2 ! ! A30 A(5,14,16) 117.3082 estimate D2E/DX2 ! ! A31 A(15,14,16) 125.4913 estimate D2E/DX2 ! ! D1 D(18,1,2,3) 178.7815 estimate D2E/DX2 ! ! D2 D(19,1,2,3) -61.8534 estimate D2E/DX2 ! ! D3 D(20,1,2,3) 58.8736 estimate D2E/DX2 ! ! D4 D(1,2,3,4) 176.279 estimate D2E/DX2 ! ! D5 D(1,2,3,17) -6.863 estimate D2E/DX2 ! ! D6 D(2,3,4,5) -46.1665 estimate D2E/DX2 ! ! D7 D(2,3,4,9) 131.5645 estimate D2E/DX2 ! ! D8 D(17,3,4,5) 136.9246 estimate D2E/DX2 ! ! D9 D(17,3,4,9) -45.3444 estimate D2E/DX2 ! ! D10 D(3,4,5,6) 176.2784 estimate D2E/DX2 ! ! D11 D(3,4,5,14) -7.7389 estimate D2E/DX2 ! ! D12 D(9,4,5,6) -1.4477 estimate D2E/DX2 ! ! D13 D(9,4,5,14) 174.535 estimate D2E/DX2 ! ! D14 D(3,4,9,8) -176.9764 estimate D2E/DX2 ! ! D15 D(3,4,9,10) 2.775 estimate D2E/DX2 ! ! D16 D(5,4,9,8) 0.9025 estimate D2E/DX2 ! ! D17 D(5,4,9,10) -179.3462 estimate D2E/DX2 ! ! D18 D(4,5,6,7) 0.9689 estimate D2E/DX2 ! ! D19 D(4,5,6,13) -179.864 estimate D2E/DX2 ! ! D20 D(14,5,6,7) -175.1328 estimate D2E/DX2 ! ! D21 D(14,5,6,13) 4.0343 estimate D2E/DX2 ! ! D22 D(4,5,14,15) -33.4607 estimate D2E/DX2 ! ! D23 D(4,5,14,16) 149.9131 estimate D2E/DX2 ! ! D24 D(6,5,14,15) 142.7183 estimate D2E/DX2 ! ! D25 D(6,5,14,16) -33.9079 estimate D2E/DX2 ! ! D26 D(5,6,7,8) 0.0731 estimate D2E/DX2 ! ! D27 D(5,6,7,12) 179.3901 estimate D2E/DX2 ! ! D28 D(13,6,7,8) -179.071 estimate D2E/DX2 ! ! D29 D(13,6,7,12) 0.246 estimate D2E/DX2 ! ! D30 D(6,7,8,9) -0.5882 estimate D2E/DX2 ! ! D31 D(6,7,8,11) 179.4828 estimate D2E/DX2 ! ! D32 D(12,7,8,9) -179.8999 estimate D2E/DX2 ! ! D33 D(12,7,8,11) 0.1711 estimate D2E/DX2 ! ! D34 D(7,8,9,4) 0.0869 estimate D2E/DX2 ! ! D35 D(7,8,9,10) -179.6581 estimate D2E/DX2 ! ! D36 D(11,8,9,4) -179.9837 estimate D2E/DX2 ! ! D37 D(11,8,9,10) 0.2712 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.433496 3 6 0 1.209982 0.000000 1.995712 4 6 0 1.124114 0.090360 3.487886 5 6 0 0.308557 0.982790 4.173141 6 6 0 0.205804 0.979306 5.552234 7 6 0 0.956843 0.067345 6.279143 8 6 0 1.795854 -0.821483 5.619791 9 6 0 1.876602 -0.808845 4.234053 10 1 0 2.522259 -1.499806 3.708498 11 1 0 2.389345 -1.528486 6.184090 12 1 0 0.892680 0.061336 7.358866 13 1 0 -0.445505 1.694411 6.034163 14 7 0 -0.418928 2.036080 3.445546 15 8 0 0.123511 2.507817 2.465329 16 8 0 -1.480238 2.403943 3.910543 17 8 0 2.244273 -0.117708 1.397888 18 1 0 -1.045583 -0.022239 -0.289837 19 1 0 0.483777 0.904263 -0.365701 20 1 0 0.528159 -0.874626 -0.375195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433496 0.000000 3 C 2.333865 1.334220 0.000000 4 C 3.665671 2.343569 1.497371 0.000000 5 C 4.298393 2.926899 2.553358 1.389654 0.000000 6 C 5.641692 4.238560 3.823121 2.427972 1.382920 7 C 6.351985 4.939674 4.291432 2.796359 2.386118 8 C 5.956675 4.628714 3.761918 2.414066 2.749591 9 C 4.701391 3.466841 2.471595 1.389811 2.381686 10 H 4.729077 3.713064 2.627760 2.128875 3.358519 11 H 6.803544 5.532937 4.611906 3.389837 3.831462 12 H 7.413066 5.992549 5.372882 3.878001 3.367361 13 H 6.283362 4.922971 4.681960 3.394144 2.130357 14 N 4.024041 2.893003 2.983452 2.483665 1.472429 15 O 3.518842 2.714605 2.773104 2.809079 2.297078 16 O 4.823110 3.755770 4.084458 3.509124 2.299657 17 O 2.646640 2.247639 1.200419 2.380365 3.558106 18 H 1.085239 2.015841 3.211200 4.357918 4.770949 19 H 1.088792 2.070952 2.630844 3.990314 4.542902 20 H 1.088437 2.077327 2.617452 4.026134 4.917883 6 7 8 9 10 6 C 0.000000 7 C 1.387129 0.000000 8 C 2.403261 1.388776 0.000000 9 C 2.779685 2.407500 1.388146 0.000000 10 H 3.861518 3.393332 2.154258 1.081900 0.000000 11 H 3.384688 2.146573 1.081905 2.140895 2.479323 12 H 2.139717 1.081644 2.149296 3.389656 4.291605 13 H 1.080665 2.161929 3.394866 3.859905 4.941595 14 N 2.438277 3.714557 4.218799 3.739625 4.606757 15 O 3.445591 4.603859 4.881762 4.147524 4.833270 16 O 2.750905 4.124235 4.904863 4.657793 5.594646 17 O 4.755773 5.051571 4.303585 2.942224 2.706731 18 H 6.057958 6.867986 6.605775 5.442748 5.558722 19 H 5.924935 6.714028 6.365993 5.102200 5.151122 20 H 6.218954 6.734337 6.127784 4.802895 4.587356 11 12 13 14 15 11 H 0.000000 12 H 2.479443 0.000000 13 H 4.294872 2.492491 0.000000 14 N 5.300203 4.575369 2.611203 0.000000 15 O 5.937586 5.524816 3.704320 1.215566 0.000000 16 O 5.967134 4.796819 2.466550 1.215699 2.161352 17 O 4.991901 6.114909 5.658067 3.990531 3.539836 18 H 7.481928 7.890913 6.580271 4.310738 3.919044 19 H 7.242184 7.781174 6.515072 4.076946 3.273517 20 H 6.849509 7.799013 6.973367 4.895635 4.435453 16 17 18 19 20 16 O 0.000000 17 O 5.152100 0.000000 18 H 4.870162 3.698740 0.000000 19 H 4.938893 2.693329 1.789721 0.000000 20 H 5.757623 2.581045 1.791790 1.779468 0.000000 Stoichiometry C8H7NO4 Framework group C1[X(C8H7NO4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.303987 -0.261549 -0.651913 2 8 0 1.875418 -0.166649 -0.723294 3 6 0 1.216787 -0.934509 0.146614 4 6 0 -0.261833 -0.711401 0.068992 5 6 0 -0.864170 0.540197 0.026214 6 6 0 -2.230227 0.697273 -0.121038 7 6 0 -3.030269 -0.432432 -0.209512 8 6 0 -2.455595 -1.695243 -0.148211 9 6 0 -1.080981 -1.831311 -0.010838 10 1 0 -0.620763 -2.809484 0.032581 11 1 0 -3.077502 -2.578485 -0.208495 12 1 0 -4.101162 -0.322729 -0.314907 13 1 0 -2.646124 1.694272 -0.150340 14 7 0 -0.063099 1.759274 0.226674 15 8 0 0.877205 1.684235 0.993354 16 8 0 -0.434351 2.769751 -0.338156 17 8 0 1.726607 -1.749792 0.865226 18 1 0 3.677457 0.398421 -1.428253 19 1 0 3.643574 0.064742 0.329761 20 1 0 3.620974 -1.288158 -0.825946 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1703015 0.7699340 0.5093447 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 419 symmetry adapted cartesian basis functions of A symmetry. There are 393 symmetry adapted basis functions of A symmetry. 393 basis functions, 602 primitive gaussians, 419 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 795.4043117187 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 on. One-electron integrals computed using PRISM. NBasis= 393 RedAO= T EigKep= 1.08D-06 NBF= 393 NBsUse= 393 1.00D-06 EigRej= -1.00D+00 NBFU= 393 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list 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. SCF Done: E(RM062X) = -664.561983547 A.U. after 17 cycles NFock= 17 Conv=0.41D-08 -V/T= 2.0034 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.68309 -19.67356 -19.67311 -19.62992 -15.01182 Alpha occ. eigenvalues -- -10.69373 -10.62830 -10.59830 -10.59703 -10.58581 Alpha occ. eigenvalues -- -10.58195 -10.58149 -10.58049 -1.38217 -1.25424 Alpha occ. eigenvalues -- -1.19668 -1.16068 -1.02059 -0.92667 -0.90458 Alpha occ. eigenvalues -- -0.84182 -0.81065 -0.74455 -0.71113 -0.68254 Alpha occ. eigenvalues -- -0.65862 -0.63865 -0.62418 -0.61642 -0.58414 Alpha occ. eigenvalues -- -0.58143 -0.57481 -0.55270 -0.54096 -0.51113 Alpha occ. eigenvalues -- -0.49090 -0.47413 -0.46592 -0.45780 -0.44350 Alpha occ. eigenvalues -- -0.40141 -0.40120 -0.39722 -0.38161 -0.37822 Alpha occ. eigenvalues -- -0.34788 -0.34418 Alpha virt. eigenvalues -- -0.06221 -0.02592 0.00168 0.00901 0.01725 Alpha virt. eigenvalues -- 0.02163 0.03306 0.04105 0.04447 0.05194 Alpha virt. eigenvalues -- 0.05521 0.06211 0.06239 0.06964 0.08107 Alpha virt. eigenvalues -- 0.08870 0.09253 0.10006 0.11592 0.12024 Alpha virt. eigenvalues -- 0.12824 0.13081 0.13509 0.13741 0.14519 Alpha virt. eigenvalues -- 0.15341 0.15705 0.16184 0.16842 0.17875 Alpha virt. eigenvalues -- 0.18975 0.19325 0.19584 0.20045 0.20233 Alpha virt. eigenvalues -- 0.20616 0.21250 0.21603 0.21787 0.22115 Alpha virt. eigenvalues -- 0.22871 0.23383 0.23868 0.24145 0.25142 Alpha virt. eigenvalues -- 0.26134 0.26639 0.26966 0.27347 0.27508 Alpha virt. eigenvalues -- 0.28883 0.29517 0.30102 0.31487 0.32042 Alpha virt. eigenvalues -- 0.32160 0.33541 0.34068 0.34306 0.34686 Alpha virt. eigenvalues -- 0.35701 0.36228 0.36910 0.37520 0.38090 Alpha virt. eigenvalues -- 0.38479 0.39167 0.40239 0.42181 0.44661 Alpha virt. eigenvalues -- 0.45475 0.46132 0.47145 0.48557 0.49634 Alpha virt. eigenvalues -- 0.50214 0.52052 0.52593 0.53277 0.53679 Alpha virt. eigenvalues -- 0.54459 0.55070 0.55269 0.56994 0.57382 Alpha virt. eigenvalues -- 0.60057 0.61403 0.61685 0.62434 0.63828 Alpha virt. eigenvalues -- 0.64247 0.64718 0.65768 0.66165 0.66916 Alpha virt. eigenvalues -- 0.67771 0.68003 0.69885 0.70825 0.71849 Alpha virt. eigenvalues -- 0.73108 0.73253 0.74107 0.75405 0.76305 Alpha virt. eigenvalues -- 0.77636 0.79676 0.80437 0.81447 0.82161 Alpha virt. eigenvalues -- 0.82469 0.82856 0.83983 0.84500 0.85138 Alpha virt. eigenvalues -- 0.86158 0.87856 0.91472 0.91860 0.93391 Alpha virt. eigenvalues -- 0.94329 0.95776 0.96850 0.99544 0.99713 Alpha virt. eigenvalues -- 1.01006 1.02408 1.04030 1.06158 1.07571 Alpha virt. eigenvalues -- 1.10263 1.11528 1.12556 1.13960 1.14876 Alpha virt. eigenvalues -- 1.16004 1.16953 1.17869 1.18921 1.19401 Alpha virt. eigenvalues -- 1.20156 1.21971 1.23652 1.24932 1.25156 Alpha virt. eigenvalues -- 1.25788 1.26104 1.28384 1.29011 1.29464 Alpha virt. eigenvalues -- 1.32182 1.33939 1.34152 1.35268 1.37439 Alpha virt. eigenvalues -- 1.38350 1.39715 1.40375 1.41428 1.43131 Alpha virt. eigenvalues -- 1.44294 1.47915 1.49386 1.50200 1.53186 Alpha virt. eigenvalues -- 1.53736 1.56099 1.58764 1.59545 1.59979 Alpha virt. eigenvalues -- 1.62021 1.63992 1.65456 1.66423 1.66909 Alpha virt. eigenvalues -- 1.68762 1.70351 1.71126 1.72281 1.75574 Alpha virt. eigenvalues -- 1.76138 1.78161 1.81666 1.83350 1.86198 Alpha virt. eigenvalues -- 1.87612 1.89866 1.91139 1.92665 1.96454 Alpha virt. eigenvalues -- 1.98263 1.99777 2.00965 2.03181 2.06753 Alpha virt. eigenvalues -- 2.08553 2.13445 2.17521 2.19468 2.21458 Alpha virt. eigenvalues -- 2.22068 2.25355 2.29271 2.31670 2.33696 Alpha virt. eigenvalues -- 2.34257 2.37393 2.38814 2.42900 2.45771 Alpha virt. eigenvalues -- 2.47265 2.55912 2.56076 2.60516 2.62730 Alpha virt. eigenvalues -- 2.62963 2.64214 2.66443 2.67690 2.68834 Alpha virt. eigenvalues -- 2.71124 2.72931 2.74626 2.76179 2.76377 Alpha virt. eigenvalues -- 2.78452 2.80007 2.88224 2.89156 2.91919 Alpha virt. eigenvalues -- 2.98449 2.99655 3.02080 3.06815 3.07886 Alpha virt. eigenvalues -- 3.10965 3.13770 3.14930 3.15278 3.18801 Alpha virt. eigenvalues -- 3.19499 3.21351 3.22189 3.25953 3.27287 Alpha virt. eigenvalues -- 3.27544 3.29670 3.32163 3.36098 3.36577 Alpha virt. eigenvalues -- 3.40311 3.42328 3.43840 3.44714 3.46362 Alpha virt. eigenvalues -- 3.47370 3.48829 3.51021 3.53211 3.54560 Alpha virt. eigenvalues -- 3.56412 3.57781 3.58558 3.58928 3.62716 Alpha virt. eigenvalues -- 3.64562 3.65414 3.67877 3.69724 3.73021 Alpha virt. eigenvalues -- 3.76701 3.77509 3.79156 3.80255 3.85150 Alpha virt. eigenvalues -- 3.87105 3.90477 3.91386 3.92231 3.94946 Alpha virt. eigenvalues -- 3.95916 3.98299 4.02603 4.05099 4.14726 Alpha virt. eigenvalues -- 4.18058 4.20882 4.27091 4.32771 4.49687 Alpha virt. eigenvalues -- 4.54594 4.58853 4.69202 4.77931 4.82210 Alpha virt. eigenvalues -- 4.85859 4.90298 5.05767 5.07338 5.12375 Alpha virt. eigenvalues -- 5.14995 5.17347 5.21433 5.27924 5.30975 Alpha virt. eigenvalues -- 5.42678 5.48197 5.48764 5.56827 5.84897 Alpha virt. eigenvalues -- 6.05450 6.19783 6.41068 6.76177 6.78845 Alpha virt. eigenvalues -- 6.81939 6.82841 6.84387 6.88671 6.94334 Alpha virt. eigenvalues -- 6.95010 6.98210 7.01499 7.03952 7.05016 Alpha virt. eigenvalues -- 7.12711 7.14463 7.20808 7.24491 7.25777 Alpha virt. eigenvalues -- 7.26480 7.41829 7.47165 23.71941 24.04270 Alpha virt. eigenvalues -- 24.06830 24.08325 24.14231 24.16836 24.20775 Alpha virt. eigenvalues -- 24.34036 35.66040 50.05015 50.09139 50.12864 Alpha virt. eigenvalues -- 50.16554 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.112997 0.134151 0.067260 -0.150589 -0.141133 -0.055715 2 O 0.134151 8.195529 0.150361 -0.200797 0.105344 0.075914 3 C 0.067260 0.150361 8.331300 -0.823052 -2.351170 0.249189 4 C -0.150589 -0.200797 -0.823052 18.218061 -6.468471 -4.118885 5 C -0.141133 0.105344 -2.351170 -6.468471 20.620939 -4.067835 6 C -0.055715 0.075914 0.249189 -4.118885 -4.067835 19.466151 7 C 0.009378 0.001459 -0.039513 -0.920548 0.576267 -2.666759 8 C -0.018274 0.015380 -0.258630 0.295758 -0.596602 1.790102 9 C 0.057312 -0.014229 0.039628 -1.479735 -0.547474 -4.748383 10 H 0.000675 0.001374 0.058286 -0.025213 -0.020904 0.013723 11 H 0.000027 0.000039 0.004912 0.020030 -0.016325 -0.000865 12 H 0.000005 -0.000001 0.002230 0.012302 0.008145 -0.003350 13 H 0.000116 0.000000 0.008699 0.023514 -0.097033 0.421960 14 N 0.013061 -0.013780 -0.246021 -0.053100 0.086641 -0.237460 15 O -0.000871 -0.011359 0.201413 0.047736 -0.402720 0.293031 16 O -0.000305 -0.007892 0.088878 0.228093 0.016289 -0.373791 17 O -0.017607 -0.077460 0.331336 0.000103 0.031945 0.005295 18 H 0.402731 -0.050996 -0.009820 0.007540 0.024996 0.002052 19 H 0.421020 -0.036720 0.005541 0.057208 -0.076289 -0.010394 20 H 0.429558 -0.038563 0.005342 -0.033615 0.042101 0.005548 7 8 9 10 11 12 1 C 0.009378 -0.018274 0.057312 0.000675 0.000027 0.000005 2 O 0.001459 0.015380 -0.014229 0.001374 0.000039 -0.000001 3 C -0.039513 -0.258630 0.039628 0.058286 0.004912 0.002230 4 C -0.920548 0.295758 -1.479735 -0.025213 0.020030 0.012302 5 C 0.576267 -0.596602 -0.547474 -0.020904 -0.016325 0.008145 6 C -2.666759 1.790102 -4.748383 0.013723 -0.000865 -0.003350 7 C 7.166286 -0.246239 1.954156 0.003452 -0.021272 0.365454 8 C -0.246239 6.454906 -1.694495 -0.023045 0.372604 -0.031411 9 C 1.954156 -1.694495 12.561250 0.339279 -0.013225 -0.006301 10 H 0.003452 -0.023045 0.339279 0.491669 -0.004090 -0.000215 11 H -0.021272 0.372604 -0.013225 -0.004090 0.523214 -0.004427 12 H 0.365454 -0.031411 -0.006301 -0.000215 -0.004427 0.522531 13 H -0.006459 0.005159 -0.003902 0.000045 -0.000184 -0.003872 14 N 0.013299 -0.002260 0.190312 -0.000186 0.000227 -0.000502 15 O -0.040100 0.013104 -0.068657 0.000188 -0.000014 0.000082 16 O 0.099945 -0.010863 -0.013456 0.000073 -0.000003 0.000090 17 O 0.003177 0.002557 -0.040860 0.003937 0.000032 0.000005 18 H 0.000012 0.000140 -0.005316 -0.000003 0.000000 0.000000 19 H -0.000068 0.001217 0.022393 0.000003 0.000000 0.000000 20 H -0.000337 -0.001349 -0.024743 0.000055 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000116 0.013061 -0.000871 -0.000305 -0.017607 0.402731 2 O 0.000000 -0.013780 -0.011359 -0.007892 -0.077460 -0.050996 3 C 0.008699 -0.246021 0.201413 0.088878 0.331336 -0.009820 4 C 0.023514 -0.053100 0.047736 0.228093 0.000103 0.007540 5 C -0.097033 0.086641 -0.402720 0.016289 0.031945 0.024996 6 C 0.421960 -0.237460 0.293031 -0.373791 0.005295 0.002052 7 C -0.006459 0.013299 -0.040100 0.099945 0.003177 0.000012 8 C 0.005159 -0.002260 0.013104 -0.010863 0.002557 0.000140 9 C -0.003902 0.190312 -0.068657 -0.013456 -0.040860 -0.005316 10 H 0.000045 -0.000186 0.000188 0.000073 0.003937 -0.000003 11 H -0.000184 0.000227 -0.000014 -0.000003 0.000032 0.000000 12 H -0.003872 -0.000502 0.000082 0.000090 0.000005 0.000000 13 H 0.480566 -0.003753 -0.000735 0.008770 0.000007 0.000000 14 N -0.003753 6.657608 0.308417 0.235074 0.000651 -0.000787 15 O -0.000735 0.308417 7.835486 -0.046406 -0.006372 0.000283 16 O 0.008770 0.235074 -0.046406 7.898127 -0.000123 -0.000090 17 O 0.000007 0.000651 -0.006372 -0.000123 8.174748 0.003812 18 H 0.000000 -0.000787 0.000283 -0.000090 0.003812 0.506006 19 H 0.000001 0.007110 -0.002299 -0.000026 -0.005538 -0.022306 20 H 0.000000 -0.001934 0.000105 0.000003 -0.008872 -0.023192 19 20 1 C 0.421020 0.429558 2 O -0.036720 -0.038563 3 C 0.005541 0.005342 4 C 0.057208 -0.033615 5 C -0.076289 0.042101 6 C -0.010394 0.005548 7 C -0.000068 -0.000337 8 C 0.001217 -0.001349 9 C 0.022393 -0.024743 10 H 0.000003 0.000055 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.000001 0.000000 14 N 0.007110 -0.001934 15 O -0.002299 0.000105 16 O -0.000026 0.000003 17 O -0.005538 -0.008872 18 H -0.022306 -0.023192 19 H 0.486455 -0.030558 20 H -0.030558 0.505902 Mulliken charges: 1 1 C -0.263798 2 O -0.227753 3 C 0.183832 4 C 1.363661 5 C -0.726710 6 C -0.039531 7 C -0.251590 8 C -0.067759 9 C -0.503553 10 H 0.160896 11 H 0.139319 12 H 0.139236 13 H 0.167102 14 N 0.047383 15 O -0.120312 16 O -0.122387 17 O -0.400774 18 H 0.164940 19 H 0.183250 20 H 0.174549 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.258942 2 O -0.227753 3 C 0.183832 4 C 1.363661 5 C -0.726710 6 C 0.127570 7 C -0.112354 8 C 0.071559 9 C -0.342657 14 N 0.047383 15 O -0.120312 16 O -0.122387 17 O -0.400774 Electronic spatial extent (au): = 2188.4941 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4640 Y= -2.2700 Z= -1.7636 Tot= 3.7861 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2348 YY= -80.2104 ZZ= -78.7284 XY= 3.2503 XZ= -4.5047 YZ= 3.1309 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.8231 YY= -8.1525 ZZ= -6.6706 XY= 3.2503 XZ= -4.5047 YZ= 3.1309 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.0694 YYY= -21.2873 ZZZ= 0.8648 XYY= -13.6388 XXY= 4.0782 XXZ= -14.9204 XZZ= 10.2192 YZZ= 8.1428 YYZ= -5.0562 XYZ= 1.6346 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1405.9809 YYYY= -1014.8818 ZZZZ= -189.0638 XXXY= 10.7752 XXXZ= -17.1944 YYYX= 22.2522 YYYZ= 17.2859 ZZZX= -7.0116 ZZZY= -0.9915 XXYY= -422.3792 XXZZ= -321.9382 YYZZ= -205.4582 XXYZ= 10.9986 YYXZ= -17.7075 ZZXY= -2.9292 N-N= 7.954043117187D+02 E-N=-3.145511629870D+03 KE= 6.623120448468D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000229037 0.000021437 0.002129250 2 8 0.002360587 -0.002109457 -0.001021434 3 6 -0.000198085 0.001688595 -0.003421043 4 6 0.000799850 -0.000596997 0.001587834 5 6 -0.000244468 -0.001420745 -0.000069911 6 6 -0.000246455 -0.000146957 -0.000768192 7 6 0.000479964 -0.000447163 -0.001122590 8 6 -0.000677819 0.000733402 -0.000285901 9 6 -0.000459512 0.000799017 -0.000159293 10 1 0.000277063 -0.000239774 -0.000365485 11 1 0.000154434 -0.000149147 0.000221346 12 1 -0.000020209 -0.000023400 0.000303552 13 1 -0.000247742 0.000375073 0.000074231 14 7 0.000012332 0.006565673 -0.000485318 15 8 -0.003140259 -0.002300595 0.004430538 16 8 0.004349472 -0.002713718 -0.003066996 17 8 -0.003182502 -0.000304105 0.002149036 18 1 -0.000053837 0.000067626 -0.000242141 19 1 0.000199379 0.000316453 0.000114976 20 1 0.000066843 -0.000115217 -0.000002458 ------------------------------------------------------------------- Cartesian Forces: Max 0.006565673 RMS 0.001681862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005867235 RMS 0.001152885 Search for a local minimum. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00734 0.00760 0.00801 0.01249 0.01414 Eigenvalues --- 0.01773 0.01832 0.02229 0.02234 0.02241 Eigenvalues --- 0.02243 0.02249 0.02276 0.02290 0.02562 Eigenvalues --- 0.10298 0.10703 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22489 0.24461 0.24942 0.24979 0.24982 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.32655 Eigenvalues --- 0.34953 0.34994 0.35369 0.35451 0.35765 Eigenvalues --- 0.35766 0.35796 0.35914 0.40491 0.43242 Eigenvalues --- 0.43298 0.47432 0.47489 0.47707 0.48287 Eigenvalues --- 0.58520 0.97314 0.97375 1.04613 RFO step: Lambda=-1.28098571D-03 EMin= 7.33681106D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07204148 RMS(Int)= 0.00351419 Iteration 2 RMS(Cart)= 0.00377401 RMS(Int)= 0.00145888 Iteration 3 RMS(Cart)= 0.00001359 RMS(Int)= 0.00145885 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00145885 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70891 -0.00200 0.00000 -0.00493 -0.00493 2.70398 R2 2.05080 0.00012 0.00000 0.00033 0.00033 2.05113 R3 2.05752 0.00031 0.00000 0.00087 0.00087 2.05839 R4 2.05685 0.00013 0.00000 0.00037 0.00037 2.05722 R5 2.52131 -0.00253 0.00000 -0.00432 -0.00432 2.51700 R6 2.82962 0.00026 0.00000 0.00078 0.00078 2.83040 R7 2.26846 -0.00378 0.00000 -0.00361 -0.00361 2.26485 R8 2.62606 -0.00023 0.00000 -0.00047 -0.00047 2.62560 R9 2.62636 -0.00115 0.00000 -0.00244 -0.00244 2.62392 R10 2.61334 -0.00107 0.00000 -0.00217 -0.00217 2.61117 R11 2.78249 0.00008 0.00000 0.00021 0.00021 2.78270 R12 2.62129 -0.00018 0.00000 -0.00036 -0.00036 2.62094 R13 2.04216 0.00043 0.00000 0.00120 0.00120 2.04336 R14 2.62441 -0.00073 0.00000 -0.00155 -0.00155 2.62286 R15 2.04401 0.00030 0.00000 0.00085 0.00085 2.04486 R16 2.62322 -0.00047 0.00000 -0.00101 -0.00101 2.62220 R17 2.04450 0.00030 0.00000 0.00083 0.00083 2.04533 R18 2.04450 0.00049 0.00000 0.00138 0.00138 2.04587 R19 2.29709 -0.00587 0.00000 -0.00602 -0.00602 2.29107 R20 2.29734 -0.00579 0.00000 -0.00594 -0.00594 2.29140 A1 1.84115 0.00043 0.00000 0.00290 0.00290 1.84405 A2 1.91333 -0.00043 0.00000 -0.00289 -0.00289 1.91044 A3 1.92273 -0.00006 0.00000 -0.00040 -0.00040 1.92232 A4 1.93414 -0.00001 0.00000 -0.00003 -0.00003 1.93411 A5 1.93798 -0.00002 0.00000 0.00033 0.00033 1.93830 A6 1.91345 0.00009 0.00000 0.00011 0.00011 1.91356 A7 2.00577 -0.00066 0.00000 -0.00262 -0.00262 2.00314 A8 1.94756 0.00094 0.00000 0.00225 0.00086 1.94842 A9 2.17916 -0.00025 0.00000 -0.00260 -0.00400 2.17516 A10 2.15509 -0.00076 0.00000 -0.00445 -0.00583 2.14926 A11 2.16979 0.00048 0.00000 0.00180 0.00179 2.17158 A12 2.05435 -0.00078 0.00000 -0.00323 -0.00324 2.05111 A13 2.05840 0.00029 0.00000 0.00107 0.00105 2.05944 A14 2.13381 0.00008 0.00000 0.00014 0.00010 2.13391 A15 2.10097 0.00091 0.00000 0.00329 0.00326 2.10422 A16 2.04639 -0.00101 0.00000 -0.00438 -0.00441 2.04198 A17 2.07603 -0.00036 0.00000 -0.00147 -0.00149 2.07455 A18 2.08041 0.00004 0.00000 -0.00018 -0.00020 2.08020 A19 2.12665 0.00032 0.00000 0.00152 0.00150 2.12815 A20 2.09332 0.00021 0.00000 0.00099 0.00099 2.09431 A21 2.08822 -0.00009 0.00000 -0.00045 -0.00046 2.08776 A22 2.10158 -0.00012 0.00000 -0.00061 -0.00061 2.10097 A23 2.09817 0.00004 0.00000 0.00014 0.00013 2.09830 A24 2.09671 -0.00010 0.00000 -0.00057 -0.00057 2.09615 A25 2.08830 0.00006 0.00000 0.00042 0.00043 2.08873 A26 2.10639 -0.00026 0.00000 -0.00121 -0.00123 2.10515 A27 2.06635 -0.00002 0.00000 -0.00031 -0.00032 2.06604 A28 2.11044 0.00027 0.00000 0.00150 0.00149 2.11193 A29 2.04385 0.00064 0.00000 0.00659 -0.00112 2.04273 A30 2.04741 -0.00016 0.00000 0.00341 -0.00430 2.04312 A31 2.19024 -0.00037 0.00000 0.00257 -0.00525 2.18498 D1 3.12033 0.00012 0.00000 0.00495 0.00495 3.12528 D2 -1.07955 0.00013 0.00000 0.00505 0.00505 -1.07450 D3 1.02754 -0.00007 0.00000 0.00308 0.00309 1.03062 D4 3.07665 0.00030 0.00000 0.03121 0.03118 3.10783 D5 -0.11978 -0.00119 0.00000 -0.06444 -0.06441 -0.18419 D6 -0.80576 -0.00132 0.00000 -0.11578 -0.11570 -0.92146 D7 2.29623 -0.00151 0.00000 -0.12655 -0.12646 2.16977 D8 2.38978 0.00013 0.00000 -0.02175 -0.02183 2.36795 D9 -0.79141 -0.00006 0.00000 -0.03252 -0.03259 -0.82400 D10 3.07664 -0.00066 0.00000 -0.02777 -0.02778 3.04886 D11 -0.13507 -0.00102 0.00000 -0.04435 -0.04439 -0.17946 D12 -0.02527 -0.00045 0.00000 -0.01688 -0.01688 -0.04215 D13 3.04621 -0.00081 0.00000 -0.03346 -0.03349 3.01272 D14 -3.08882 0.00047 0.00000 0.02162 0.02159 -3.06723 D15 0.04843 0.00028 0.00000 0.01339 0.01337 0.06180 D16 0.01575 0.00030 0.00000 0.01157 0.01156 0.02731 D17 -3.13018 0.00011 0.00000 0.00334 0.00335 -3.12683 D18 0.01691 0.00029 0.00000 0.01027 0.01026 0.02717 D19 -3.13922 0.00003 0.00000 -0.00041 -0.00040 -3.13962 D20 -3.05664 0.00056 0.00000 0.02607 0.02602 -3.03062 D21 0.07041 0.00030 0.00000 0.01539 0.01536 0.08578 D22 -0.58400 0.00059 0.00000 0.05557 0.05497 -0.52903 D23 2.61648 -0.00136 0.00000 -0.16388 -0.16328 2.45319 D24 2.49090 0.00029 0.00000 0.03996 0.03937 2.53027 D25 -0.59181 -0.00166 0.00000 -0.17949 -0.17889 -0.77069 D26 0.00128 0.00002 0.00000 0.00183 0.00182 0.00310 D27 3.13095 -0.00011 0.00000 -0.00423 -0.00423 3.12671 D28 -3.12538 0.00029 0.00000 0.01281 0.01280 -3.11258 D29 0.00429 0.00015 0.00000 0.00675 0.00674 0.01104 D30 -0.01027 -0.00017 0.00000 -0.00680 -0.00680 -0.01706 D31 3.13257 -0.00008 0.00000 -0.00354 -0.00354 3.12903 D32 -3.13985 -0.00003 0.00000 -0.00069 -0.00070 -3.14054 D33 0.00299 0.00005 0.00000 0.00257 0.00256 0.00555 D34 0.00152 0.00000 0.00000 -0.00008 -0.00008 0.00144 D35 -3.13562 0.00020 0.00000 0.00836 0.00836 -3.12727 D36 -3.14131 -0.00008 0.00000 -0.00333 -0.00333 3.13855 D37 0.00473 0.00011 0.00000 0.00511 0.00511 0.00984 Item Value Threshold Converged? Maximum Force 0.005867 0.000450 NO RMS Force 0.001153 0.000300 NO Maximum Displacement 0.312289 0.001800 NO RMS Displacement 0.072310 0.001200 NO Predicted change in Energy=-7.069162D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006218 -0.070163 0.010562 2 8 0 0.000385 -0.044696 1.441206 3 6 0 1.207293 0.075346 1.991678 4 6 0 1.128657 0.141317 3.485941 5 6 0 0.327014 1.029911 4.191785 6 6 0 0.206622 0.981890 5.567466 7 6 0 0.935517 0.034332 6.270639 8 6 0 1.770783 -0.842271 5.592166 9 6 0 1.864668 -0.788065 4.208797 10 1 0 2.502069 -1.474321 3.665787 11 1 0 2.349241 -1.574726 6.140218 12 1 0 0.861141 -0.005118 7.349452 13 1 0 -0.432956 1.697090 6.066100 14 7 0 -0.349958 2.139569 3.499867 15 8 0 0.200731 2.596760 2.521302 16 8 0 -1.480341 2.401510 3.851877 17 8 0 2.241340 -0.021803 1.393572 18 1 0 -1.046659 -0.187496 -0.275513 19 1 0 0.396799 0.867127 -0.370930 20 1 0 0.595378 -0.901738 -0.352324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430885 0.000000 3 C 2.327789 1.331937 0.000000 4 C 3.662092 2.342763 1.497784 0.000000 5 C 4.336338 2.971052 2.554713 1.389405 0.000000 6 C 5.659620 4.257045 3.822228 2.426821 1.381774 7 C 6.331378 4.919770 4.287780 2.793438 2.383923 8 C 5.908315 4.582675 3.758066 2.411630 2.747836 9 C 4.651965 3.418730 2.468449 1.388519 2.381115 10 H 4.650143 3.640194 2.623082 2.128119 3.358380 11 H 6.736807 5.471638 4.608380 3.388188 3.830134 12 H 7.390253 5.970748 5.369547 3.875529 3.365626 13 H 6.322565 4.960973 4.682028 3.393566 2.129728 14 N 4.144432 3.021894 2.993440 2.485861 1.472543 15 O 3.668667 2.860775 2.766080 2.796564 2.293790 16 O 4.799782 3.740028 4.011827 3.471203 2.294199 17 O 2.639426 2.241578 1.198508 2.375432 3.549752 18 H 1.085414 2.015891 3.207731 4.357597 4.829680 19 H 1.089253 2.066979 2.620254 3.992226 4.566151 20 H 1.088633 2.074918 2.612178 4.013057 4.944918 6 7 8 9 10 6 C 0.000000 7 C 1.386941 0.000000 8 C 2.403076 1.387958 0.000000 9 C 2.779899 2.406419 1.387610 0.000000 10 H 3.862439 3.393431 2.155273 1.082630 0.000000 11 H 3.384545 2.145855 1.082342 2.141035 2.481178 12 H 2.139639 1.082093 2.148563 3.388773 4.291921 13 H 1.081299 2.163173 3.395502 3.860654 4.943048 14 N 2.434126 3.709669 4.215048 3.738742 4.606711 15 O 3.447746 4.600377 4.870544 4.131993 4.814530 16 O 2.793637 4.158161 4.911265 4.635716 5.560241 17 O 4.750670 5.049169 4.303811 2.941859 2.709382 18 H 6.089218 6.843269 6.541893 5.380107 5.457402 19 H 5.942549 6.715222 6.353613 5.086080 5.119534 20 H 6.224395 6.697429 6.059874 4.735805 4.484255 11 12 13 14 15 11 H 0.000000 12 H 2.477974 0.000000 13 H 4.295450 2.493831 0.000000 14 N 5.296519 4.570093 2.605423 0.000000 15 O 5.925701 5.524214 3.711678 1.212382 0.000000 16 O 5.976006 4.848445 2.548726 1.212555 2.152801 17 O 4.995383 6.113733 5.651458 3.977792 3.506099 18 H 7.390409 7.862127 6.644122 4.489334 4.138869 19 H 7.222861 7.783362 6.543141 4.142442 3.375660 20 H 6.758849 7.758344 7.000539 4.998258 4.544553 16 17 18 19 20 16 O 0.000000 17 O 5.076083 0.000000 18 H 4.891460 3.691102 0.000000 19 H 4.869301 2.702960 1.790225 0.000000 20 H 5.735448 2.555705 1.792297 1.780074 0.000000 Stoichiometry C8H7NO4 Framework group C1[X(C8H7NO4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.298500 -0.293573 -0.720287 2 8 0 1.871295 -0.203951 -0.770162 3 6 0 1.236403 -0.867173 0.194776 4 6 0 -0.247845 -0.688182 0.103513 5 6 0 -0.887961 0.543312 0.039318 6 6 0 -2.251744 0.656674 -0.151847 7 6 0 -3.012159 -0.498939 -0.251513 8 6 0 -2.401673 -1.741717 -0.155411 9 6 0 -1.028275 -1.833588 0.020085 10 1 0 -0.537335 -2.796424 0.083417 11 1 0 -2.995041 -2.644513 -0.221292 12 1 0 -4.083093 -0.424400 -0.387414 13 1 0 -2.698062 1.640583 -0.195775 14 7 0 -0.141353 1.788884 0.283260 15 8 0 0.798334 1.727671 1.046877 16 8 0 -0.409380 2.739488 -0.420162 17 8 0 1.757972 -1.642997 0.944765 18 1 0 3.657745 0.277484 -1.570558 19 1 0 3.656683 0.136622 0.214117 20 1 0 3.611329 -1.334111 -0.787656 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1568471 0.7660673 0.5140432 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 419 symmetry adapted cartesian basis functions of A symmetry. There are 393 symmetry adapted basis functions of A symmetry. 393 basis functions, 602 primitive gaussians, 419 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 794.7460170736 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 on. One-electron integrals computed using PRISM. NBasis= 393 RedAO= T EigKep= 1.15D-06 NBF= 393 NBsUse= 393 1.00D-06 EigRej= -1.00D+00 NBFU= 393 Initial guess from the checkpoint file: "/scratch/webmo-13362/124364/Gau-4310.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 0.009519 0.001601 -0.007334 Ang= 1.39 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list 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. SCF Done: E(RM062X) = -664.559023021 A.U. after 16 cycles NFock= 16 Conv=0.77D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000157592 0.000014312 0.000082562 2 8 -0.001230098 0.005609835 0.000743831 3 6 0.002232188 -0.009715346 0.000669177 4 6 -0.000358408 0.004144744 0.000353270 5 6 0.004988132 0.005449389 0.006780965 6 6 0.000736030 0.000146582 -0.000363022 7 6 -0.000323681 -0.000218233 0.000539851 8 6 -0.000339547 0.000244584 0.000494519 9 6 -0.001044224 -0.000865962 -0.000448292 10 1 -0.000002584 0.000043912 -0.000012051 11 1 0.000121231 0.000137122 0.000029701 12 1 -0.000037087 -0.000199411 -0.000015639 13 1 -0.000228097 0.000137901 0.000229716 14 7 -0.014275407 -0.022902019 -0.021359793 15 8 0.005396906 0.006039275 0.004840512 16 8 0.004270361 0.007817873 0.008520222 17 8 0.000257999 0.004116882 -0.000651409 18 1 -0.000011040 0.000066629 -0.000001785 19 1 0.000055956 -0.000102823 -0.000361177 20 1 -0.000051038 0.000034755 -0.000071157 ------------------------------------------------------------------- Cartesian Forces: Max 0.022902019 RMS 0.005320223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012980639 RMS 0.002852466 Search for a local minimum. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 DE= 2.96D-03 DEPred=-7.07D-04 R=-4.19D+00 Trust test=-4.19D+00 RLast= 3.26D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.85343. Iteration 1 RMS(Cart)= 0.06160450 RMS(Int)= 0.00232571 Iteration 2 RMS(Cart)= 0.00273948 RMS(Int)= 0.00018127 Iteration 3 RMS(Cart)= 0.00000752 RMS(Int)= 0.00018118 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70398 0.00035 0.00421 0.00000 0.00421 2.70819 R2 2.05113 0.00001 -0.00028 0.00000 -0.00028 2.05085 R3 2.05839 0.00006 -0.00074 0.00000 -0.00074 2.05765 R4 2.05722 -0.00004 -0.00032 0.00000 -0.00032 2.05690 R5 2.51700 0.00062 0.00368 0.00000 0.00368 2.52068 R6 2.83040 -0.00035 -0.00067 0.00000 -0.00067 2.82974 R7 2.26485 0.00021 0.00308 0.00000 0.00308 2.26793 R8 2.62560 -0.00354 0.00040 0.00000 0.00040 2.62600 R9 2.62392 -0.00025 0.00208 0.00000 0.00208 2.62600 R10 2.61117 -0.00009 0.00185 0.00000 0.00185 2.61302 R11 2.78270 -0.00095 -0.00018 0.00000 -0.00018 2.78252 R12 2.62094 0.00031 0.00030 0.00000 0.00030 2.62124 R13 2.04336 0.00033 -0.00102 0.00000 -0.00102 2.04234 R14 2.62286 0.00039 0.00132 0.00000 0.00132 2.62418 R15 2.04486 -0.00001 -0.00072 0.00000 -0.00072 2.04414 R16 2.62220 0.00098 0.00086 0.00000 0.00086 2.62307 R17 2.04533 -0.00001 -0.00070 0.00000 -0.00070 2.04463 R18 2.04587 -0.00002 -0.00118 0.00000 -0.00118 2.04470 R19 2.29107 0.00081 0.00514 0.00000 0.00514 2.29620 R20 2.29140 0.00018 0.00507 0.00000 0.00507 2.29647 A1 1.84405 -0.00012 -0.00248 0.00000 -0.00248 1.84158 A2 1.91044 0.00055 0.00247 0.00000 0.00247 1.91291 A3 1.92232 0.00005 0.00035 0.00000 0.00035 1.92267 A4 1.93411 -0.00016 0.00003 0.00000 0.00003 1.93414 A5 1.93830 -0.00006 -0.00028 0.00000 -0.00028 1.93802 A6 1.91356 -0.00024 -0.00009 0.00000 -0.00009 1.91347 A7 2.00314 0.00094 0.00224 0.00000 0.00224 2.00538 A8 1.94842 -0.00237 -0.00073 0.00000 -0.00056 1.94786 A9 2.17516 0.00155 0.00341 0.00000 0.00359 2.17875 A10 2.14926 0.00178 0.00498 0.00000 0.00515 2.15441 A11 2.17158 -0.00456 -0.00153 0.00000 -0.00152 2.17005 A12 2.05111 0.00409 0.00276 0.00000 0.00276 2.05388 A13 2.05944 0.00047 -0.00089 0.00000 -0.00089 2.05856 A14 2.13391 0.00139 -0.00009 0.00000 -0.00008 2.13383 A15 2.10422 -0.00560 -0.00278 0.00000 -0.00277 2.10145 A16 2.04198 0.00429 0.00377 0.00000 0.00377 2.04575 A17 2.07455 -0.00073 0.00127 0.00000 0.00127 2.07582 A18 2.08020 0.00047 0.00017 0.00000 0.00018 2.08038 A19 2.12815 0.00028 -0.00128 0.00000 -0.00128 2.12687 A20 2.09431 -0.00046 -0.00084 0.00000 -0.00084 2.09347 A21 2.08776 0.00037 0.00039 0.00000 0.00039 2.08815 A22 2.10097 0.00009 0.00052 0.00000 0.00052 2.10149 A23 2.09830 0.00019 -0.00011 0.00000 -0.00011 2.09819 A24 2.09615 -0.00011 0.00048 0.00000 0.00048 2.09663 A25 2.08873 -0.00008 -0.00036 0.00000 -0.00036 2.08836 A26 2.10515 -0.00082 0.00105 0.00000 0.00106 2.10621 A27 2.06604 0.00037 0.00027 0.00000 0.00027 2.06631 A28 2.11193 0.00045 -0.00127 0.00000 -0.00127 2.11066 A29 2.04273 0.00028 0.00095 0.00000 0.00192 2.04465 A30 2.04312 0.00133 0.00367 0.00000 0.00463 2.04775 A31 2.18498 0.00179 0.00448 0.00000 0.00545 2.19043 D1 3.12528 0.00006 -0.00423 0.00000 -0.00423 3.12105 D2 -1.07450 0.00010 -0.00431 0.00000 -0.00431 -1.07881 D3 1.03062 0.00018 -0.00263 0.00000 -0.00263 1.02799 D4 3.10783 -0.00330 -0.02661 0.00000 -0.02661 3.08122 D5 -0.18419 0.00370 0.05497 0.00000 0.05497 -0.12922 D6 -0.92146 0.00485 0.09874 0.00000 0.09874 -0.82272 D7 2.16977 0.00492 0.10793 0.00000 0.10792 2.27769 D8 2.36795 -0.00201 0.01863 0.00000 0.01864 2.38659 D9 -0.82400 -0.00194 0.02782 0.00000 0.02782 -0.79618 D10 3.04886 0.00132 0.02371 0.00000 0.02371 3.07257 D11 -0.17946 0.00257 0.03788 0.00000 0.03789 -0.14157 D12 -0.04215 0.00115 0.01441 0.00000 0.01441 -0.02774 D13 3.01272 0.00241 0.02858 0.00000 0.02859 3.04130 D14 -3.06723 -0.00073 -0.01842 0.00000 -0.01842 -3.08565 D15 0.06180 -0.00022 -0.01141 0.00000 -0.01141 0.05039 D16 0.02731 -0.00082 -0.00987 0.00000 -0.00987 0.01745 D17 -3.12683 -0.00032 -0.00286 0.00000 -0.00286 -3.12969 D18 0.02717 -0.00081 -0.00875 0.00000 -0.00875 0.01841 D19 -3.13962 -0.00009 0.00034 0.00000 0.00034 -3.13928 D20 -3.03062 -0.00155 -0.02221 0.00000 -0.02220 -3.05282 D21 0.08578 -0.00084 -0.01311 0.00000 -0.01311 0.07267 D22 -0.52903 -0.00997 -0.04691 0.00000 -0.04692 -0.57595 D23 2.45319 0.01190 0.13935 0.00000 0.13936 2.59256 D24 2.53027 -0.00889 -0.03360 0.00000 -0.03361 2.49666 D25 -0.77069 0.01298 0.15267 0.00000 0.15268 -0.61801 D26 0.00310 0.00008 -0.00155 0.00000 -0.00155 0.00154 D27 3.12671 0.00038 0.00361 0.00000 0.00361 3.13033 D28 -3.11258 -0.00066 -0.01092 0.00000 -0.01092 -3.12350 D29 0.01104 -0.00036 -0.00576 0.00000 -0.00576 0.00528 D30 -0.01706 0.00027 0.00580 0.00000 0.00580 -0.01126 D31 3.12903 0.00006 0.00302 0.00000 0.00302 3.13205 D32 -3.14054 -0.00002 0.00059 0.00000 0.00059 -3.13995 D33 0.00555 -0.00024 -0.00219 0.00000 -0.00219 0.00336 D34 0.00144 0.00013 0.00007 0.00000 0.00007 0.00151 D35 -3.12727 -0.00039 -0.00713 0.00000 -0.00713 -3.13440 D36 3.13855 0.00034 0.00284 0.00000 0.00284 3.14139 D37 0.00984 -0.00018 -0.00436 0.00000 -0.00436 0.00548 Item Value Threshold Converged? Maximum Force 0.012981 0.000450 NO RMS Force 0.002852 0.000300 NO Maximum Displacement 0.266508 0.001800 NO RMS Displacement 0.061714 0.001200 NO Predicted change in Energy=-2.187074D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001150 -0.010321 0.001347 2 8 0 -0.000086 -0.006553 1.434455 3 6 0 1.210118 0.011014 1.995123 4 6 0 1.125099 0.097804 3.487618 5 6 0 0.311525 0.989749 4.175780 6 6 0 0.206032 0.979678 5.554465 7 6 0 0.953707 0.062384 6.278070 8 6 0 1.792208 -0.824704 5.615984 9 6 0 1.875044 -0.805928 4.230518 10 1 0 2.519528 -1.496260 3.702483 11 1 0 2.383404 -1.535515 6.178027 12 1 0 0.887925 0.051442 7.357723 13 1 0 -0.443599 1.694864 6.038744 14 7 0 -0.408494 2.051547 3.453109 15 8 0 0.134629 2.521773 2.473123 16 8 0 -1.481266 2.403631 3.902555 17 8 0 2.244355 -0.103747 1.397195 18 1 0 -1.046487 -0.046466 -0.288072 19 1 0 0.471060 0.899177 -0.366685 20 1 0 0.537952 -0.879115 -0.371915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433113 0.000000 3 C 2.332974 1.333886 0.000000 4 C 3.665271 2.343589 1.497431 0.000000 5 C 4.303928 2.933357 2.553558 1.389617 0.000000 6 C 5.644479 4.241417 3.823011 2.427807 1.382752 7 C 6.349354 4.937113 4.290923 2.795936 2.385797 8 C 5.950084 4.622432 3.761368 2.413711 2.749336 9 C 4.694569 3.460214 2.471136 1.389622 2.381605 10 H 4.718076 3.702922 2.627072 2.128765 3.358501 11 H 6.794387 5.524511 4.611403 3.389597 3.831271 12 H 7.410164 5.989744 5.372422 3.877643 3.367108 13 H 6.289163 4.928590 4.681987 3.394062 2.130266 14 N 4.041273 2.911621 2.984862 2.483991 1.472446 15 O 3.541131 2.736679 2.772917 2.808176 2.297266 16 O 4.820512 3.754251 4.075103 3.504590 2.299524 17 O 2.645640 2.246853 1.200139 2.379753 3.556979 18 H 1.085265 2.015849 3.210693 4.358030 4.779530 19 H 1.088860 2.070370 2.629292 3.990691 4.546168 20 H 1.088465 2.076974 2.616678 4.024314 4.921936 6 7 8 9 10 6 C 0.000000 7 C 1.387102 0.000000 8 C 2.403234 1.388656 0.000000 9 C 2.779717 2.407343 1.388068 0.000000 10 H 3.861654 3.393349 2.154407 1.082007 0.000000 11 H 3.384668 2.146468 1.081969 2.140916 2.479595 12 H 2.139705 1.081710 2.149189 3.389528 4.291654 13 H 1.080758 2.162113 3.394964 3.860019 4.941812 14 N 2.437672 3.713862 4.218287 3.739529 4.606782 15 O 3.446422 4.604031 4.880989 4.146212 4.831527 16 O 2.757430 4.129601 4.906487 4.655496 5.590665 17 O 4.755151 5.051368 4.303766 2.942306 2.707243 18 H 6.062756 6.864900 6.597100 5.434131 5.544627 19 H 5.927625 6.714607 6.364710 5.100277 5.147084 20 H 6.219908 6.729159 6.118093 4.793283 4.572552 11 12 13 14 15 11 H 0.000000 12 H 2.479228 0.000000 13 H 4.294961 2.492689 0.000000 14 N 5.299707 4.574618 2.610357 0.000000 15 O 5.936741 5.525333 3.705641 1.215099 0.000000 16 O 5.969113 4.804585 2.478387 1.215238 2.160636 17 O 4.992560 6.114890 5.657214 3.988694 3.535805 18 H 7.469395 7.887313 6.589711 4.336488 3.951592 19 H 7.240031 7.781961 6.519144 4.085633 3.287934 20 H 6.836542 7.793312 6.977489 4.910738 4.452297 16 17 18 19 20 16 O 0.000000 17 O 5.142375 0.000000 18 H 4.873742 3.697708 0.000000 19 H 4.929642 2.694755 1.789795 0.000000 20 H 5.755411 2.577355 1.791865 1.779557 0.000000 Stoichiometry C8H7NO4 Framework group C1[X(C8H7NO4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.303253 -0.266117 -0.662625 2 8 0 1.874855 -0.171927 -0.730618 3 6 0 1.219608 -0.925343 0.153840 4 6 0 -0.259870 -0.708340 0.074128 5 6 0 -0.867526 0.540544 0.028535 6 6 0 -2.233372 0.691581 -0.125270 7 6 0 -3.027925 -0.441792 -0.215836 8 6 0 -2.448179 -1.701909 -0.149755 9 6 0 -1.073635 -1.831864 -0.006675 10 1 0 -0.609077 -2.807980 0.039404 11 1 0 -3.066140 -2.587914 -0.211202 12 1 0 -4.098913 -0.336954 -0.325792 13 1 0 -2.653538 1.686832 -0.156448 14 7 0 -0.073970 1.763398 0.235891 15 8 0 0.866353 1.690917 1.002053 16 8 0 -0.430996 2.766241 -0.350320 17 8 0 1.731223 -1.735195 0.876837 18 1 0 3.674699 0.381545 -1.450255 19 1 0 3.645826 0.075327 0.312914 20 1 0 3.619323 -1.295486 -0.821543 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1680074 0.7692997 0.5099399 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 419 symmetry adapted cartesian basis functions of A symmetry. There are 393 symmetry adapted basis functions of A symmetry. 393 basis functions, 602 primitive gaussians, 419 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 795.2505158703 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 on. One-electron integrals computed using PRISM. NBasis= 393 RedAO= T EigKep= 1.09D-06 NBF= 393 NBsUse= 393 1.00D-06 EigRej= -1.00D+00 NBFU= 393 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/124364/Gau-4310.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001290 0.000206 -0.001021 Ang= 0.19 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.008231 -0.001397 0.006313 Ang= -1.20 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -664.562076268 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000199238 0.000044079 0.001826278 2 8 0.001915629 -0.000737575 -0.000635220 3 6 0.000039507 0.000023688 -0.002877920 4 6 0.000666925 0.000101315 0.001383116 5 6 0.000472227 -0.000248862 0.000737034 6 6 -0.000114860 -0.000087663 -0.000726541 7 6 0.000357816 -0.000394121 -0.000887338 8 6 -0.000632131 0.000656665 -0.000179576 9 6 -0.000539530 0.000554941 -0.000193267 10 1 0.000237490 -0.000196304 -0.000314357 11 1 0.000150688 -0.000107394 0.000193218 12 1 -0.000023744 -0.000050356 0.000262362 13 1 -0.000251585 0.000345870 0.000097343 14 7 -0.002463881 0.002210390 -0.003350433 15 8 -0.001935392 -0.001445820 0.004567586 16 8 0.004844409 -0.001201916 -0.001514259 17 8 -0.002692983 0.000320439 0.001774482 18 1 -0.000041905 0.000052822 -0.000198909 19 1 0.000163398 0.000254012 0.000045176 20 1 0.000047161 -0.000094210 -0.000008775 ------------------------------------------------------------------- Cartesian Forces: Max 0.004844409 RMS 0.001353159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005182549 RMS 0.000955221 Search for a local minimum. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 1 3 ITU= 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00672 0.00763 0.01232 0.01250 0.01758 Eigenvalues --- 0.01822 0.02082 0.02233 0.02241 0.02241 Eigenvalues --- 0.02249 0.02268 0.02289 0.02542 0.07563 Eigenvalues --- 0.10298 0.10702 0.15972 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.22000 Eigenvalues --- 0.22446 0.24460 0.24910 0.24968 0.24972 Eigenvalues --- 0.24998 0.25000 0.25000 0.29506 0.32709 Eigenvalues --- 0.34943 0.34993 0.35367 0.35679 0.35736 Eigenvalues --- 0.35765 0.35792 0.35902 0.40143 0.43277 Eigenvalues --- 0.43704 0.47330 0.47582 0.47693 0.48246 Eigenvalues --- 0.57994 0.91580 0.97352 1.04022 RFO step: Lambda=-4.07140299D-04 EMin= 6.71764370D-03 Quartic linear search produced a step of -0.00290. Iteration 1 RMS(Cart)= 0.05685913 RMS(Int)= 0.00169478 Iteration 2 RMS(Cart)= 0.00191173 RMS(Int)= 0.00029752 Iteration 3 RMS(Cart)= 0.00000236 RMS(Int)= 0.00029752 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70819 -0.00167 0.00000 -0.00583 -0.00583 2.70236 R2 2.05085 0.00009 0.00000 0.00038 0.00038 2.05123 R3 2.05765 0.00026 0.00000 0.00105 0.00105 2.05870 R4 2.05690 0.00010 0.00000 0.00042 0.00042 2.05733 R5 2.52068 -0.00213 0.00000 -0.00513 -0.00513 2.51555 R6 2.82974 0.00004 0.00000 0.00039 0.00039 2.83012 R7 2.26793 -0.00324 0.00000 -0.00435 -0.00435 2.26359 R8 2.62600 -0.00099 0.00000 -0.00229 -0.00229 2.62371 R9 2.62600 -0.00105 0.00000 -0.00311 -0.00311 2.62290 R10 2.61302 -0.00098 0.00000 -0.00280 -0.00280 2.61022 R11 2.78252 -0.00039 0.00000 -0.00100 -0.00100 2.78152 R12 2.62124 -0.00009 0.00000 -0.00027 -0.00027 2.62097 R13 2.04234 0.00042 0.00000 0.00159 0.00159 2.04393 R14 2.62418 -0.00049 0.00000 -0.00151 -0.00151 2.62267 R15 2.04414 0.00026 0.00000 0.00103 0.00103 2.04517 R16 2.62307 -0.00022 0.00000 -0.00080 -0.00080 2.62226 R17 2.04463 0.00025 0.00000 0.00099 0.00099 2.04562 R18 2.04470 0.00042 0.00000 0.00165 0.00165 2.04635 R19 2.29620 -0.00511 0.00000 -0.00734 -0.00734 2.28887 R20 2.29647 -0.00518 0.00000 -0.00739 -0.00739 2.28908 A1 1.84158 0.00034 0.00000 0.00329 0.00329 1.84486 A2 1.91291 -0.00028 0.00000 -0.00290 -0.00290 1.91001 A3 1.92267 -0.00005 0.00000 -0.00048 -0.00048 1.92219 A4 1.93414 -0.00003 0.00000 -0.00014 -0.00013 1.93400 A5 1.93802 -0.00003 0.00000 0.00024 0.00024 1.93826 A6 1.91347 0.00005 0.00000 0.00001 0.00001 1.91348 A7 2.00538 -0.00043 0.00000 -0.00265 -0.00265 2.00273 A8 1.94786 0.00021 0.00000 0.00135 0.00111 1.94897 A9 2.17875 0.00009 0.00000 -0.00086 -0.00110 2.17764 A10 2.15441 -0.00030 0.00000 -0.00302 -0.00327 2.15114 A11 2.17005 -0.00071 0.00000 -0.00219 -0.00221 2.16784 A12 2.05388 0.00032 0.00000 0.00012 0.00010 2.05398 A13 2.05856 0.00039 0.00000 0.00170 0.00168 2.06024 A14 2.13383 0.00038 0.00000 0.00138 0.00136 2.13519 A15 2.10145 -0.00048 0.00000 -0.00076 -0.00078 2.10067 A16 2.04575 0.00009 0.00000 -0.00124 -0.00125 2.04450 A17 2.07582 -0.00051 0.00000 -0.00273 -0.00273 2.07308 A18 2.08038 0.00015 0.00000 0.00035 0.00034 2.08072 A19 2.12687 0.00036 0.00000 0.00228 0.00227 2.12914 A20 2.09347 0.00011 0.00000 0.00116 0.00115 2.09462 A21 2.08815 -0.00002 0.00000 -0.00039 -0.00039 2.08777 A22 2.10149 -0.00009 0.00000 -0.00082 -0.00083 2.10067 A23 2.09819 0.00007 0.00000 0.00061 0.00061 2.09879 A24 2.09663 -0.00010 0.00000 -0.00092 -0.00092 2.09571 A25 2.08836 0.00004 0.00000 0.00030 0.00030 2.08867 A26 2.10621 -0.00044 0.00000 -0.00238 -0.00238 2.10382 A27 2.06631 0.00009 0.00000 0.00005 0.00005 2.06636 A28 2.11066 0.00035 0.00000 0.00230 0.00230 2.11295 A29 2.04465 0.00008 0.00000 0.00036 -0.00122 2.04343 A30 2.04775 -0.00021 0.00000 -0.00189 -0.00348 2.04427 A31 2.19043 0.00009 0.00000 -0.00106 -0.00266 2.18777 D1 3.12105 0.00010 0.00000 0.00641 0.00641 3.12746 D2 -1.07881 0.00011 0.00000 0.00660 0.00660 -1.07221 D3 1.02799 -0.00004 0.00000 0.00446 0.00446 1.03245 D4 3.08122 -0.00030 -0.00001 0.00078 0.00078 3.08200 D5 -0.12922 -0.00041 0.00003 -0.03943 -0.03941 -0.16863 D6 -0.82272 -0.00024 0.00005 -0.07007 -0.07001 -0.89273 D7 2.27769 -0.00037 0.00005 -0.08117 -0.08109 2.19660 D8 2.38659 -0.00015 0.00001 -0.03062 -0.03063 2.35596 D9 -0.79618 -0.00028 0.00001 -0.04172 -0.04172 -0.83790 D10 3.07257 -0.00029 0.00001 -0.02286 -0.02285 3.04972 D11 -0.14157 -0.00037 0.00002 -0.03339 -0.03338 -0.17495 D12 -0.02774 -0.00016 0.00001 -0.01169 -0.01169 -0.03943 D13 3.04130 -0.00024 0.00001 -0.02223 -0.02222 3.01908 D14 -3.08565 0.00024 -0.00001 0.01820 0.01819 -3.06746 D15 0.05039 0.00018 -0.00001 0.01271 0.01271 0.06310 D16 0.01745 0.00010 0.00000 0.00773 0.00772 0.02516 D17 -3.12969 0.00003 0.00000 0.00224 0.00223 -3.12746 D18 0.01841 0.00009 0.00000 0.00683 0.00681 0.02523 D19 -3.13928 0.00000 0.00000 -0.00030 -0.00030 -3.13958 D20 -3.05282 0.00019 -0.00001 0.01703 0.01701 -3.03581 D21 0.07267 0.00011 -0.00001 0.00990 0.00989 0.08256 D22 -0.57595 -0.00076 -0.00002 -0.08009 -0.08002 -0.65597 D23 2.59256 0.00060 0.00007 0.01899 0.01896 2.61152 D24 2.49666 -0.00082 -0.00002 -0.09000 -0.08991 2.40675 D25 -0.61801 0.00053 0.00008 0.00908 0.00906 -0.60895 D26 0.00154 0.00003 0.00000 0.00205 0.00204 0.00359 D27 3.13033 -0.00003 0.00000 -0.00248 -0.00248 3.12785 D28 -3.12350 0.00012 -0.00001 0.00940 0.00939 -3.11411 D29 0.00528 0.00006 0.00000 0.00487 0.00487 0.01015 D30 -0.01126 -0.00008 0.00000 -0.00574 -0.00574 -0.01700 D31 3.13205 -0.00006 0.00000 -0.00364 -0.00363 3.12841 D32 -3.13995 -0.00002 0.00000 -0.00118 -0.00118 -3.14113 D33 0.00336 0.00000 0.00000 0.00092 0.00092 0.00428 D34 0.00151 0.00002 0.00000 0.00073 0.00073 0.00224 D35 -3.13440 0.00008 0.00000 0.00637 0.00637 -3.12803 D36 3.14139 -0.00001 0.00000 -0.00137 -0.00136 3.14002 D37 0.00548 0.00006 0.00000 0.00428 0.00428 0.00976 Item Value Threshold Converged? Maximum Force 0.005183 0.000450 NO RMS Force 0.000955 0.000300 NO Maximum Displacement 0.238132 0.001800 NO RMS Displacement 0.056844 0.001200 NO Predicted change in Energy=-2.107961D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009033 -0.065922 0.006728 2 8 0 -0.001125 -0.064060 1.436733 3 6 0 1.206209 0.042494 1.987191 4 6 0 1.128071 0.120064 3.480774 5 6 0 0.313289 1.004366 4.174901 6 6 0 0.191123 0.972161 5.550382 7 6 0 0.931541 0.042165 6.264906 8 6 0 1.779016 -0.831123 5.597595 9 6 0 1.874565 -0.792024 4.213798 10 1 0 2.522113 -1.475539 3.678895 11 1 0 2.366564 -1.549189 6.155235 12 1 0 0.855992 0.013468 7.344139 13 1 0 -0.459833 1.684187 6.039397 14 7 0 -0.380467 2.090861 3.464431 15 8 0 0.220612 2.632111 2.562877 16 8 0 -1.443922 2.455192 3.915703 17 8 0 2.239858 -0.032936 1.386610 18 1 0 -1.050188 -0.172480 -0.281159 19 1 0 0.399338 0.875414 -0.359262 20 1 0 0.587783 -0.894753 -0.370229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430028 0.000000 3 C 2.326113 1.331170 0.000000 4 C 3.660136 2.342454 1.497636 0.000000 5 C 4.315446 2.956003 2.551192 1.388406 0.000000 6 C 5.643561 4.246507 3.819818 2.426359 1.381271 7 C 6.329388 4.918577 4.286524 2.792147 2.382475 8 C 5.919497 4.590213 3.758501 2.410273 2.746167 9 C 4.666327 3.429320 2.470000 1.387978 2.380360 10 H 4.677449 3.658728 2.626383 2.128040 3.357805 11 H 6.756307 5.484143 4.610040 3.387184 3.828617 12 H 7.388651 5.969766 5.368462 3.874401 3.364592 13 H 6.297555 4.944825 4.678807 3.393299 2.129841 14 N 4.092113 2.983143 2.982547 2.481934 1.471915 15 O 3.723711 2.930308 2.830006 2.824251 2.292763 16 O 4.867752 3.817536 4.069824 3.501019 2.293440 17 O 2.638688 2.241760 1.197839 2.375921 3.544324 18 H 1.085466 2.015798 3.206704 4.356895 4.806298 19 H 1.089417 2.066054 2.617372 3.980889 4.536812 20 H 1.088690 2.074120 2.611189 4.018953 4.933579 6 7 8 9 10 6 C 0.000000 7 C 1.386960 0.000000 8 C 2.403221 1.387858 0.000000 9 C 2.780789 2.406701 1.387642 0.000000 10 H 3.863576 3.394230 2.156125 1.082881 0.000000 11 H 3.384612 2.145629 1.082495 2.141154 2.482314 12 H 2.139791 1.082255 2.148424 3.389003 4.292682 13 H 1.081601 2.164027 3.396236 3.861846 4.944476 14 N 2.435035 3.709606 4.213282 3.736007 4.603278 15 O 3.417819 4.573648 4.861288 4.145576 4.838924 16 O 2.746803 4.121198 4.900607 4.652486 5.588931 17 O 4.748109 5.051248 4.310670 2.950025 2.723112 18 H 6.071073 6.842827 6.557282 5.398394 5.490111 19 H 5.914102 6.697547 6.348222 5.086209 5.132238 20 H 6.220638 6.709769 6.085885 4.762317 4.524859 11 12 13 14 15 11 H 0.000000 12 H 2.477341 0.000000 13 H 4.296122 2.495005 0.000000 14 N 5.294957 4.571272 2.608090 0.000000 15 O 5.915523 5.488302 3.667118 1.211217 0.000000 16 O 5.964090 4.796435 2.464337 1.211330 2.152234 17 O 5.005484 6.116322 5.646705 3.961560 3.544494 18 H 7.415975 7.862141 6.614012 4.427266 4.191563 19 H 7.224081 7.764912 6.506545 4.087301 3.414209 20 H 6.795148 7.772276 6.987971 4.955402 4.601814 16 17 18 19 20 16 O 0.000000 17 O 5.114424 0.000000 18 H 4.967226 3.691250 0.000000 19 H 4.916160 2.694565 1.790337 0.000000 20 H 5.806820 2.560969 1.792361 1.780203 0.000000 Stoichiometry C8H7NO4 Framework group C1[X(C8H7NO4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.309648 -0.245285 -0.712699 2 8 0 1.882081 -0.194107 -0.779132 3 6 0 1.254940 -0.871443 0.179995 4 6 0 -0.230867 -0.704526 0.093801 5 6 0 -0.874938 0.522610 0.010243 6 6 0 -2.239618 0.629722 -0.174382 7 6 0 -2.996337 -0.530187 -0.249517 8 6 0 -2.381166 -1.769008 -0.135344 9 6 0 -1.006511 -1.853993 0.033920 10 1 0 -0.511433 -2.813911 0.111940 11 1 0 -2.972391 -2.674607 -0.181598 12 1 0 -4.068382 -0.461871 -0.381148 13 1 0 -2.688800 1.611822 -0.234186 14 7 0 -0.125894 1.771875 0.221915 15 8 0 0.733067 1.761825 1.075808 16 8 0 -0.509554 2.753792 -0.374711 17 8 0 1.788335 -1.619542 0.948535 18 1 0 3.664109 0.334802 -1.558921 19 1 0 3.644873 0.194746 0.225825 20 1 0 3.650949 -1.277189 -0.775421 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1490755 0.7663825 0.5126850 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 419 symmetry adapted cartesian basis functions of A symmetry. There are 393 symmetry adapted basis functions of A symmetry. 393 basis functions, 602 primitive gaussians, 419 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 794.2652845101 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 on. One-electron integrals computed using PRISM. NBasis= 393 RedAO= T EigKep= 1.12D-06 NBF= 393 NBsUse= 393 1.00D-06 EigRej= -1.00D+00 NBFU= 393 Initial guess from the checkpoint file: "/scratch/webmo-13362/124364/Gau-4310.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999864 0.008643 0.001862 -0.013949 Ang= 1.89 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list 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. SCF Done: E(RM062X) = -664.560922762 A.U. after 16 cycles NFock= 16 Conv=0.42D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000139322 -0.000035573 -0.000692839 2 8 -0.001861831 0.004581089 0.000986693 3 6 0.002322513 -0.004511005 0.001600116 4 6 -0.000415225 0.001099172 0.000731864 5 6 -0.000487918 -0.003512991 -0.002328081 6 6 -0.000343059 0.000817064 0.000153779 7 6 0.000436069 -0.000079311 0.000275302 8 6 -0.000071118 -0.000080555 0.000685138 9 6 0.000068854 -0.000625910 -0.000640162 10 1 -0.000005908 0.000079075 0.000223366 11 1 -0.000059840 0.000088075 -0.000021170 12 1 -0.000036742 -0.000080977 -0.000141200 13 1 0.000039864 -0.000309441 0.000020346 14 7 0.003820084 0.008332179 0.010080129 15 8 -0.000640749 -0.004965420 -0.006808672 16 8 -0.003223027 -0.002707062 -0.002750231 17 8 0.000634643 0.001982488 -0.000938116 18 1 0.000022703 0.000000319 0.000015249 19 1 0.000057272 -0.000169997 -0.000329613 20 1 -0.000117264 0.000098781 -0.000121898 ------------------------------------------------------------------- Cartesian Forces: Max 0.010080129 RMS 0.002464522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008341279 RMS 0.002092149 Search for a local minimum. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 4 3 DE= 1.15D-03 DEPred=-2.11D-04 R=-5.47D+00 Trust test=-5.47D+00 RLast= 1.86D-01 DXMaxT set to 7.50D-02 ITU= -1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.88452. Iteration 1 RMS(Cart)= 0.04986621 RMS(Int)= 0.00128711 Iteration 2 RMS(Cart)= 0.00153394 RMS(Int)= 0.00003038 Iteration 3 RMS(Cart)= 0.00000177 RMS(Int)= 0.00003036 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70236 0.00113 0.00516 0.00000 0.00516 2.70752 R2 2.05123 -0.00002 -0.00034 0.00000 -0.00034 2.05090 R3 2.05870 -0.00001 -0.00093 0.00000 -0.00093 2.05777 R4 2.05733 -0.00011 -0.00038 0.00000 -0.00038 2.05695 R5 2.51555 0.00158 0.00454 0.00000 0.00454 2.52009 R6 2.83012 -0.00057 -0.00034 0.00000 -0.00034 2.82978 R7 2.26359 0.00089 0.00385 0.00000 0.00385 2.26743 R8 2.62371 -0.00273 0.00202 0.00000 0.00202 2.62573 R9 2.62290 0.00010 0.00275 0.00000 0.00275 2.62565 R10 2.61022 0.00005 0.00247 0.00000 0.00247 2.61270 R11 2.78152 0.00024 0.00089 0.00000 0.00089 2.78240 R12 2.62097 0.00078 0.00024 0.00000 0.00024 2.62121 R13 2.04393 -0.00023 -0.00141 0.00000 -0.00141 2.04252 R14 2.62267 0.00060 0.00133 0.00000 0.00133 2.62401 R15 2.04517 -0.00014 -0.00091 0.00000 -0.00091 2.04425 R16 2.62226 0.00089 0.00071 0.00000 0.00071 2.62298 R17 2.04562 -0.00010 -0.00088 0.00000 -0.00088 2.04474 R18 2.04635 -0.00016 -0.00146 0.00000 -0.00146 2.04489 R19 2.28887 0.00252 0.00649 0.00000 0.00649 2.29536 R20 2.28908 0.00100 0.00653 0.00000 0.00653 2.29561 A1 1.84486 -0.00015 -0.00291 0.00000 -0.00291 1.84195 A2 1.91001 0.00053 0.00256 0.00000 0.00256 1.91257 A3 1.92219 0.00016 0.00043 0.00000 0.00043 1.92261 A4 1.93400 -0.00012 0.00012 0.00000 0.00012 1.93412 A5 1.93826 -0.00013 -0.00021 0.00000 -0.00021 1.93805 A6 1.91348 -0.00027 -0.00001 0.00000 -0.00001 1.91347 A7 2.00273 0.00107 0.00234 0.00000 0.00234 2.00507 A8 1.94897 -0.00233 -0.00098 0.00000 -0.00095 1.94801 A9 2.17764 0.00108 0.00098 0.00000 0.00100 2.17864 A10 2.15114 0.00171 0.00289 0.00000 0.00291 2.15406 A11 2.16784 -0.00559 0.00196 0.00000 0.00196 2.16980 A12 2.05398 0.00453 -0.00009 0.00000 -0.00009 2.05389 A13 2.06024 0.00107 -0.00149 0.00000 -0.00148 2.05875 A14 2.13519 0.00094 -0.00120 0.00000 -0.00120 2.13399 A15 2.10067 -0.00512 0.00069 0.00000 0.00069 2.10136 A16 2.04450 0.00422 0.00111 0.00000 0.00111 2.04561 A17 2.07308 -0.00103 0.00242 0.00000 0.00242 2.07550 A18 2.08072 0.00068 -0.00030 0.00000 -0.00030 2.08042 A19 2.12914 0.00037 -0.00201 0.00000 -0.00201 2.12714 A20 2.09462 0.00015 -0.00102 0.00000 -0.00102 2.09360 A21 2.08777 -0.00002 0.00034 0.00000 0.00034 2.08811 A22 2.10067 -0.00012 0.00073 0.00000 0.00073 2.10140 A23 2.09879 0.00004 -0.00054 0.00000 -0.00054 2.09826 A24 2.09571 -0.00004 0.00081 0.00000 0.00081 2.09653 A25 2.08867 0.00000 -0.00027 0.00000 -0.00027 2.08840 A26 2.10382 -0.00114 0.00211 0.00000 0.00211 2.10593 A27 2.06636 0.00072 -0.00004 0.00000 -0.00004 2.06631 A28 2.11295 0.00042 -0.00203 0.00000 -0.00203 2.11092 A29 2.04343 -0.00191 0.00108 0.00000 0.00124 2.04467 A30 2.04427 0.00223 0.00308 0.00000 0.00324 2.04751 A31 2.18777 0.00125 0.00235 0.00000 0.00251 2.19029 D1 3.12746 0.00003 -0.00567 0.00000 -0.00567 3.12179 D2 -1.07221 0.00008 -0.00584 0.00000 -0.00584 -1.07804 D3 1.03245 0.00018 -0.00395 0.00000 -0.00395 1.02851 D4 3.08200 -0.00212 -0.00069 0.00000 -0.00069 3.08131 D5 -0.16863 0.00268 0.03486 0.00000 0.03486 -0.13377 D6 -0.89273 0.00388 0.06192 0.00000 0.06192 -0.83081 D7 2.19660 0.00437 0.07173 0.00000 0.07173 2.26833 D8 2.35596 -0.00079 0.02709 0.00000 0.02710 2.38306 D9 -0.83790 -0.00030 0.03690 0.00000 0.03690 -0.80100 D10 3.04972 0.00157 0.02021 0.00000 0.02021 3.06993 D11 -0.17495 0.00239 0.02952 0.00000 0.02952 -0.14542 D12 -0.03943 0.00099 0.01034 0.00000 0.01034 -0.02909 D13 3.01908 0.00181 0.01966 0.00000 0.01966 3.03874 D14 -3.06746 -0.00096 -0.01609 0.00000 -0.01609 -3.08355 D15 0.06310 -0.00045 -0.01124 0.00000 -0.01124 0.05186 D16 0.02516 -0.00072 -0.00683 0.00000 -0.00682 0.01834 D17 -3.12746 -0.00020 -0.00197 0.00000 -0.00197 -3.12943 D18 0.02523 -0.00061 -0.00603 0.00000 -0.00603 0.01920 D19 -3.13958 -0.00011 0.00027 0.00000 0.00027 -3.13931 D20 -3.03581 -0.00099 -0.01505 0.00000 -0.01505 -3.05086 D21 0.08256 -0.00049 -0.00875 0.00000 -0.00875 0.07381 D22 -0.65597 0.00769 0.07078 0.00000 0.07078 -0.58520 D23 2.61152 -0.00525 -0.01677 0.00000 -0.01677 2.59475 D24 2.40675 0.00834 0.07953 0.00000 0.07953 2.48627 D25 -0.60895 -0.00459 -0.00802 0.00000 -0.00802 -0.61696 D26 0.00359 -0.00009 -0.00181 0.00000 -0.00181 0.00178 D27 3.12785 0.00026 0.00219 0.00000 0.00219 3.13004 D28 -3.11411 -0.00061 -0.00831 0.00000 -0.00831 -3.12242 D29 0.01015 -0.00026 -0.00430 0.00000 -0.00430 0.00585 D30 -0.01700 0.00038 0.00507 0.00000 0.00507 -0.01193 D31 3.12841 0.00017 0.00321 0.00000 0.00321 3.13163 D32 -3.14113 0.00003 0.00104 0.00000 0.00104 -3.14008 D33 0.00428 -0.00019 -0.00081 0.00000 -0.00081 0.00347 D34 0.00224 0.00005 -0.00065 0.00000 -0.00065 0.00159 D35 -3.12803 -0.00048 -0.00563 0.00000 -0.00563 -3.13366 D36 3.14002 0.00027 0.00121 0.00000 0.00121 3.14123 D37 0.00976 -0.00026 -0.00378 0.00000 -0.00378 0.00598 Item Value Threshold Converged? Maximum Force 0.008341 0.000450 NO RMS Force 0.002092 0.000300 NO Maximum Displacement 0.210537 0.001800 NO RMS Displacement 0.050253 0.001200 NO Predicted change in Energy=-8.835343D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002199 -0.016745 0.001973 2 8 0 -0.000399 -0.013213 1.434725 3 6 0 1.209797 0.014680 1.994245 4 6 0 1.125518 0.100369 3.486869 5 6 0 0.311755 0.991394 4.175717 6 6 0 0.204289 0.978725 5.554057 7 6 0 0.951128 0.059964 6.276631 8 6 0 1.790716 -0.825490 5.613929 9 6 0 1.875066 -0.804330 4.228638 10 1 0 2.519941 -1.493847 3.699809 11 1 0 2.381496 -1.537134 6.175472 12 1 0 0.884182 0.046944 7.356252 13 1 0 -0.445534 1.693518 6.038876 14 7 0 -0.405247 2.056063 3.454396 15 8 0 0.144765 2.534915 2.483023 16 8 0 -1.477003 2.409676 3.903844 17 8 0 2.244039 -0.095504 1.395999 18 1 0 -1.047287 -0.061068 -0.287297 19 1 0 0.462740 0.896659 -0.365832 20 1 0 0.543744 -0.881119 -0.371680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432757 0.000000 3 C 2.332181 1.333572 0.000000 4 C 3.664691 2.343478 1.497455 0.000000 5 C 4.305235 2.935935 2.553286 1.389477 0.000000 6 C 5.644398 4.242020 3.822654 2.427640 1.382581 7 C 6.347130 4.935060 4.290430 2.795499 2.385414 8 C 5.946652 4.618835 3.761046 2.413314 2.748972 9 C 4.691386 3.456759 2.471006 1.389432 2.381463 10 H 4.713493 3.697972 2.626991 2.128681 3.358422 11 H 6.790116 5.520004 4.611254 3.389319 3.830966 12 H 7.407776 5.987536 5.371982 3.877270 3.366818 13 H 6.290130 4.930444 4.681629 3.393975 2.130217 14 N 4.047000 2.919740 2.984569 2.483755 1.472385 15 O 3.562047 2.759160 2.779350 2.810089 2.296858 16 O 4.825677 3.761290 4.074490 3.504267 2.298934 17 O 2.644825 2.246280 1.199873 2.379326 3.555545 18 H 1.085288 2.015843 3.210234 4.357921 4.782590 19 H 1.088924 2.069871 2.627916 3.989569 4.545045 20 H 1.088491 2.076644 2.616044 4.023703 4.923306 6 7 8 9 10 6 C 0.000000 7 C 1.387085 0.000000 8 C 2.403233 1.388564 0.000000 9 C 2.779841 2.407269 1.388019 0.000000 10 H 3.861877 3.393452 2.154606 1.082108 0.000000 11 H 3.384662 2.146371 1.082030 2.140943 2.479909 12 H 2.139715 1.081773 2.149101 3.389468 4.291774 13 H 1.080855 2.162334 3.395113 3.860232 4.942122 14 N 2.437368 3.713378 4.217723 3.739134 4.606389 15 O 3.443329 4.600768 4.878940 4.146284 4.832490 16 O 2.756368 4.128812 4.905984 4.655287 5.590590 17 O 4.754365 5.051372 4.304569 2.943198 2.709064 18 H 6.063747 6.862468 6.592653 5.430124 5.538501 19 H 5.926096 6.712741 6.362928 5.098742 5.145487 20 H 6.220017 6.726934 6.114373 4.789701 4.567036 11 12 13 14 15 11 H 0.000000 12 H 2.479010 0.000000 13 H 4.295098 2.492957 0.000000 14 N 5.299175 4.574240 2.610095 0.000000 15 O 5.934537 5.521332 3.701417 1.214651 0.000000 16 O 5.968720 4.803835 2.476928 1.214787 2.159756 17 O 4.994052 6.115073 5.656032 3.985593 3.536620 18 H 7.463425 7.884547 6.592506 4.346807 3.979296 19 H 7.238344 7.780116 6.517685 4.085555 3.301661 20 H 6.831756 7.790901 6.978729 4.915942 4.469654 16 17 18 19 20 16 O 0.000000 17 O 5.139199 0.000000 18 H 4.884148 3.696958 0.000000 19 H 4.927672 2.694710 1.789858 0.000000 20 H 5.761325 2.575438 1.791922 1.779632 0.000000 Stoichiometry C8H7NO4 Framework group C1[X(C8H7NO4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.303843 -0.264126 -0.668797 2 8 0 1.875497 -0.174581 -0.736632 3 6 0 1.223519 -0.919556 0.156873 4 6 0 -0.256728 -0.707987 0.076376 5 6 0 -0.868355 0.538636 0.026462 6 6 0 -2.234129 0.684975 -0.130936 7 6 0 -3.024618 -0.451348 -0.219828 8 6 0 -2.441001 -1.709275 -0.148252 9 6 0 -1.066381 -1.834407 -0.002115 10 1 0 -0.598480 -2.808858 0.047600 11 1 0 -3.056104 -2.597456 -0.208020 12 1 0 -4.095784 -0.350433 -0.332316 13 1 0 -2.657447 1.678889 -0.165364 14 7 0 -0.079570 1.764395 0.234431 15 8 0 0.851929 1.698991 1.011224 16 8 0 -0.439301 2.765099 -0.352844 17 8 0 1.737644 -1.722604 0.885217 18 1 0 3.673306 0.376006 -1.463516 19 1 0 3.645910 0.088726 0.302924 20 1 0 3.622538 -1.294349 -0.816739 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1657581 0.7689697 0.5102573 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 419 symmetry adapted cartesian basis functions of A symmetry. There are 393 symmetry adapted basis functions of A symmetry. 393 basis functions, 602 primitive gaussians, 419 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 795.1232140961 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 on. One-electron integrals computed using PRISM. NBasis= 393 RedAO= T EigKep= 1.09D-06 NBF= 393 NBsUse= 393 1.00D-06 EigRej= -1.00D+00 NBFU= 393 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/124364/Gau-4310.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000942 0.000194 -0.001496 Ang= 0.20 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999891 -0.007703 -0.001669 0.012453 Ang= -1.69 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -664.562098314 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000184715 0.000053105 0.001536766 2 8 0.001503482 0.000105220 -0.000353796 3 6 0.000252120 -0.000466286 -0.002364890 4 6 0.000555079 0.000209424 0.001305177 5 6 0.000334467 -0.000605984 0.000388778 6 6 -0.000141145 0.000016120 -0.000639612 7 6 0.000365383 -0.000348756 -0.000756615 8 6 -0.000571190 0.000566293 -0.000078037 9 6 -0.000473385 0.000421834 -0.000233876 10 1 0.000212425 -0.000161661 -0.000254470 11 1 0.000128623 -0.000085739 0.000168027 12 1 -0.000025751 -0.000054468 0.000219292 13 1 -0.000219493 0.000270282 0.000090452 14 7 -0.001717502 0.003006461 -0.001834171 15 8 -0.001849011 -0.002162442 0.003175138 16 8 0.003992850 -0.001416198 -0.001644590 17 8 -0.002300120 0.000486158 0.001466851 18 1 -0.000031115 0.000036497 -0.000170815 19 1 0.000141351 0.000199286 0.000000463 20 1 0.000027645 -0.000069146 -0.000020071 ------------------------------------------------------------------- Cartesian Forces: Max 0.003992850 RMS 0.001140531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004540810 RMS 0.000871159 Search for a local minimum. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 1 4 3 5 ITU= 0 -1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00748 0.00997 0.01243 0.01707 0.01815 Eigenvalues --- 0.01954 0.02231 0.02240 0.02241 0.02249 Eigenvalues --- 0.02267 0.02288 0.02461 0.05069 0.10285 Eigenvalues --- 0.10698 0.12163 0.15847 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16003 0.16005 0.21928 Eigenvalues --- 0.22041 0.24469 0.24619 0.24966 0.24970 Eigenvalues --- 0.24999 0.25002 0.25128 0.32491 0.34605 Eigenvalues --- 0.34985 0.35184 0.35325 0.35392 0.35765 Eigenvalues --- 0.35789 0.35872 0.37126 0.39805 0.43236 Eigenvalues --- 0.44883 0.46603 0.47644 0.47845 0.49510 Eigenvalues --- 0.57632 0.81709 0.97463 1.03730 RFO step: Lambda=-2.00632077D-04 EMin= 7.47551913D-03 Quartic linear search produced a step of -0.02554. Iteration 1 RMS(Cart)= 0.02109344 RMS(Int)= 0.00020438 Iteration 2 RMS(Cart)= 0.00034321 RMS(Int)= 0.00001500 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00001500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70752 -0.00135 0.00002 -0.00630 -0.00629 2.70123 R2 2.05090 0.00008 0.00000 0.00041 0.00041 2.05131 R3 2.05777 0.00022 0.00000 0.00118 0.00117 2.05894 R4 2.05695 0.00008 0.00000 0.00043 0.00043 2.05738 R5 2.52009 -0.00173 0.00002 -0.00558 -0.00556 2.51452 R6 2.82978 -0.00015 0.00000 -0.00026 -0.00026 2.82952 R7 2.26743 -0.00276 0.00001 -0.00485 -0.00484 2.26259 R8 2.62573 -0.00146 0.00001 -0.00435 -0.00434 2.62139 R9 2.62565 -0.00095 0.00001 -0.00364 -0.00363 2.62202 R10 2.61270 -0.00091 0.00001 -0.00334 -0.00334 2.60936 R11 2.78240 -0.00047 0.00000 -0.00186 -0.00185 2.78055 R12 2.62121 0.00004 0.00000 0.00000 0.00000 2.62121 R13 2.04252 0.00035 0.00000 0.00179 0.00178 2.04430 R14 2.62401 -0.00030 0.00000 -0.00129 -0.00129 2.62272 R15 2.04425 0.00022 0.00000 0.00114 0.00114 2.04539 R16 2.62298 -0.00006 0.00000 -0.00049 -0.00049 2.62249 R17 2.04474 0.00021 0.00000 0.00110 0.00110 2.04584 R18 2.04489 0.00035 0.00000 0.00183 0.00183 2.04672 R19 2.29536 -0.00423 0.00002 -0.00809 -0.00806 2.28729 R20 2.29561 -0.00454 0.00002 -0.00843 -0.00841 2.28721 A1 1.84195 0.00028 -0.00001 0.00353 0.00352 1.84548 A2 1.91257 -0.00018 0.00001 -0.00268 -0.00268 1.90990 A3 1.92261 -0.00003 0.00000 -0.00046 -0.00046 1.92215 A4 1.93412 -0.00003 0.00000 -0.00023 -0.00022 1.93390 A5 1.93805 -0.00005 0.00000 0.00005 0.00005 1.93810 A6 1.91347 0.00001 0.00000 -0.00017 -0.00018 1.91329 A7 2.00507 -0.00026 0.00001 -0.00238 -0.00238 2.00270 A8 1.94801 -0.00027 0.00000 0.00048 0.00040 1.94842 A9 2.17864 0.00029 0.00000 0.00164 0.00157 2.18021 A10 2.15406 0.00002 0.00001 -0.00065 -0.00071 2.15335 A11 2.16980 -0.00174 0.00001 -0.00790 -0.00790 2.16189 A12 2.05389 0.00119 0.00000 0.00488 0.00487 2.05876 A13 2.05875 0.00055 -0.00001 0.00276 0.00275 2.06150 A14 2.13399 0.00054 0.00000 0.00265 0.00265 2.13663 A15 2.10136 -0.00148 0.00000 -0.00612 -0.00612 2.09523 A16 2.04561 0.00094 0.00000 0.00327 0.00327 2.04888 A17 2.07550 -0.00066 0.00001 -0.00428 -0.00427 2.07123 A18 2.08042 0.00025 0.00000 0.00115 0.00115 2.08156 A19 2.12714 0.00041 -0.00001 0.00309 0.00308 2.13022 A20 2.09360 0.00012 0.00000 0.00159 0.00159 2.09519 A21 2.08811 -0.00002 0.00000 -0.00049 -0.00048 2.08763 A22 2.10140 -0.00009 0.00000 -0.00113 -0.00113 2.10027 A23 2.09826 0.00006 0.00000 0.00106 0.00105 2.09931 A24 2.09653 -0.00009 0.00000 -0.00123 -0.00122 2.09530 A25 2.08840 0.00003 0.00000 0.00017 0.00017 2.08857 A26 2.10593 -0.00061 0.00001 -0.00388 -0.00387 2.10206 A27 2.06631 0.00020 0.00000 0.00074 0.00074 2.06705 A28 2.11092 0.00040 -0.00001 0.00314 0.00313 2.11405 A29 2.04467 -0.00042 0.00000 -0.00097 -0.00098 2.04370 A30 2.04751 0.00011 0.00001 -0.00007 -0.00007 2.04745 A31 2.19029 0.00032 0.00000 0.00123 0.00123 2.19151 D1 3.12179 0.00008 -0.00002 0.00756 0.00755 3.12934 D2 -1.07804 0.00010 -0.00002 0.00790 0.00788 -1.07017 D3 1.02851 -0.00002 -0.00001 0.00568 0.00567 1.03418 D4 3.08131 -0.00059 0.00000 -0.03186 -0.03187 3.04943 D5 -0.13377 0.00001 0.00012 -0.01006 -0.00993 -0.14370 D6 -0.83081 0.00041 0.00021 -0.00194 -0.00174 -0.83255 D7 2.26833 0.00039 0.00024 -0.00933 -0.00909 2.25923 D8 2.38306 -0.00020 0.00009 -0.02349 -0.02341 2.35965 D9 -0.80100 -0.00022 0.00012 -0.03089 -0.03075 -0.83175 D10 3.06993 0.00002 0.00007 -0.01166 -0.01158 3.05835 D11 -0.14542 0.00009 0.00010 -0.01490 -0.01478 -0.16021 D12 -0.02909 0.00003 0.00003 -0.00430 -0.00427 -0.03336 D13 3.03874 0.00010 0.00007 -0.00754 -0.00747 3.03127 D14 -3.08355 0.00005 -0.00005 0.00964 0.00962 -3.07393 D15 0.05186 0.00008 -0.00004 0.00857 0.00855 0.06041 D16 0.01834 -0.00003 -0.00002 0.00246 0.00243 0.02077 D17 -3.12943 0.00000 -0.00001 0.00138 0.00137 -3.12807 D18 0.01920 -0.00004 -0.00002 0.00231 0.00229 0.02149 D19 -3.13931 -0.00002 0.00000 -0.00032 -0.00032 -3.13963 D20 -3.05086 -0.00001 -0.00005 0.00583 0.00579 -3.04507 D21 0.07381 0.00001 -0.00003 0.00320 0.00319 0.07699 D22 -0.58520 0.00041 0.00024 0.01203 0.01227 -0.57293 D23 2.59475 -0.00008 -0.00006 0.00692 0.00686 2.60161 D24 2.48627 0.00047 0.00027 0.00895 0.00922 2.49549 D25 -0.61696 -0.00002 -0.00003 0.00384 0.00381 -0.61315 D26 0.00178 0.00002 -0.00001 0.00141 0.00140 0.00318 D27 3.13004 0.00002 0.00001 -0.00038 -0.00038 3.12966 D28 -3.12242 0.00000 -0.00003 0.00413 0.00411 -3.11831 D29 0.00585 0.00001 -0.00001 0.00234 0.00232 0.00817 D30 -0.01193 0.00000 0.00002 -0.00308 -0.00307 -0.01500 D31 3.13163 -0.00003 0.00001 -0.00297 -0.00296 3.12867 D32 -3.14008 -0.00001 0.00000 -0.00128 -0.00128 -3.14136 D33 0.00347 -0.00003 0.00000 -0.00117 -0.00117 0.00230 D34 0.00159 0.00002 0.00000 0.00111 0.00111 0.00270 D35 -3.13366 -0.00001 -0.00002 0.00223 0.00222 -3.13145 D36 3.14123 0.00004 0.00000 0.00100 0.00100 -3.14095 D37 0.00598 0.00001 -0.00001 0.00211 0.00210 0.00808 Item Value Threshold Converged? Maximum Force 0.004541 0.000450 NO RMS Force 0.000871 0.000300 NO Maximum Displacement 0.074153 0.001800 NO RMS Displacement 0.021242 0.001200 NO Predicted change in Energy=-1.009355D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013054 -0.004771 0.017550 2 8 0 -0.003521 -0.037653 1.446570 3 6 0 1.207472 0.002009 1.996564 4 6 0 1.133175 0.092252 3.489313 5 6 0 0.316215 0.982881 4.170214 6 6 0 0.198687 0.976279 5.546003 7 6 0 0.945030 0.060870 6.273333 8 6 0 1.791839 -0.822237 5.618155 9 6 0 1.883465 -0.806873 4.233509 10 1 0 2.532754 -1.496075 3.707699 11 1 0 2.383407 -1.528690 6.186505 12 1 0 0.873032 0.049803 7.353254 13 1 0 -0.455131 1.693208 6.024357 14 7 0 -0.390151 2.044162 3.435532 15 8 0 0.165050 2.505428 2.463929 16 8 0 -1.459071 2.405668 3.873305 17 8 0 2.237727 -0.080026 1.392078 18 1 0 -1.058194 -0.056153 -0.271176 19 1 0 0.438218 0.925298 -0.326592 20 1 0 0.544557 -0.850922 -0.380456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429430 0.000000 3 C 2.325130 1.330628 0.000000 4 C 3.657375 2.341314 1.497318 0.000000 5 C 4.281179 2.926082 2.545821 1.387180 0.000000 6 C 5.618816 4.227801 3.816460 2.425849 1.380816 7 C 6.329065 4.920071 4.285218 2.790547 2.380887 8 C 5.940764 4.608798 3.759892 2.408755 2.744532 9 C 4.691957 3.452455 2.472888 1.387512 2.379810 10 H 4.724651 3.697620 2.632226 2.128215 3.357408 11 H 6.791271 5.512495 4.613184 3.386057 3.827101 12 H 7.389228 5.972011 5.367333 3.872921 3.363395 13 H 6.257819 4.914872 4.674133 3.392967 2.130114 14 N 4.002866 2.905066 2.965370 2.476564 1.471404 15 O 3.509643 2.744212 2.751759 2.795013 2.291814 16 O 4.771586 3.738648 4.050949 3.495580 2.294367 17 O 2.638372 2.242311 1.197313 2.376575 3.541189 18 H 1.085504 2.015770 3.206130 4.354928 4.763878 19 H 1.089545 2.065553 2.615582 3.967122 4.498829 20 H 1.088719 2.073601 2.610972 4.026308 4.911575 6 7 8 9 10 6 C 0.000000 7 C 1.387087 0.000000 8 C 2.403747 1.387884 0.000000 9 C 2.782220 2.407181 1.387760 0.000000 10 H 3.865199 3.395206 2.157047 1.083075 0.000000 11 H 3.384983 2.145500 1.082612 2.141298 2.483515 12 H 2.139920 1.082375 2.148308 3.389348 4.293540 13 H 1.081799 2.164941 3.397255 3.863493 4.946301 14 N 2.437457 3.710698 4.212028 3.732894 4.598993 15 O 3.440728 4.593016 4.865074 4.129855 4.813005 16 O 2.754857 4.127701 4.902274 4.650023 5.584415 17 O 4.746426 5.051492 4.313864 2.954241 2.730264 18 H 6.040301 6.845232 6.587397 5.432230 5.549750 19 H 5.877699 6.675560 6.342412 5.087600 5.150304 20 H 6.211377 6.727901 6.126979 4.804507 4.591532 11 12 13 14 15 11 H 0.000000 12 H 2.476727 0.000000 13 H 4.297002 2.496151 0.000000 14 N 5.293936 4.574019 2.613313 0.000000 15 O 5.920540 5.516959 3.704184 1.210383 0.000000 16 O 5.966130 4.806127 2.478411 1.210339 2.152688 17 O 5.010627 6.116770 5.643922 3.948877 3.482733 18 H 7.464223 7.865926 6.561835 4.312457 3.941931 19 H 7.226773 7.741808 6.459281 4.011437 3.218452 20 H 6.853154 7.792912 6.963735 4.880262 4.415840 16 17 18 19 20 16 O 0.000000 17 O 5.099165 0.000000 18 H 4.837146 3.691893 0.000000 19 H 4.840489 2.683791 1.790409 0.000000 20 H 5.719649 2.569627 1.792320 1.780216 0.000000 Stoichiometry C8H7NO4 Framework group C1[X(C8H7NO4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.283036 -0.277504 -0.669242 2 8 0 1.858054 -0.204584 -0.755153 3 6 0 1.207546 -0.935134 0.146904 4 6 0 -0.271135 -0.710210 0.077101 5 6 0 -0.860644 0.544422 0.025635 6 6 0 -2.221184 0.717061 -0.134922 7 6 0 -3.028927 -0.407152 -0.222721 8 6 0 -2.467433 -1.674017 -0.145278 9 6 0 -1.095670 -1.823639 0.002224 10 1 0 -0.642040 -2.805735 0.054744 11 1 0 -3.099145 -2.551399 -0.201761 12 1 0 -4.098734 -0.289419 -0.337554 13 1 0 -2.626566 1.719419 -0.170036 14 7 0 -0.045894 1.750670 0.240524 15 8 0 0.884289 1.657890 1.009406 16 8 0 -0.382932 2.758804 -0.338261 17 8 0 1.719894 -1.721035 0.890826 18 1 0 3.658867 0.353683 -1.468413 19 1 0 3.607040 0.094204 0.302336 20 1 0 3.613858 -1.307003 -0.795726 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1775546 0.7713805 0.5139883 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 419 symmetry adapted cartesian basis functions of A symmetry. There are 393 symmetry adapted basis functions of A symmetry. 393 basis functions, 602 primitive gaussians, 419 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 797.1151948537 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 on. One-electron integrals computed using PRISM. NBasis= 393 RedAO= T EigKep= 1.07D-06 NBF= 393 NBsUse= 393 1.00D-06 EigRej= -1.00D+00 NBFU= 393 Initial guess from the checkpoint file: "/scratch/webmo-13362/124364/Gau-4310.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.000949 -0.000658 0.006523 Ang= -0.76 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list 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. SCF Done: E(RM062X) = -664.562127067 A.U. after 14 cycles NFock= 14 Conv=0.35D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080155 0.000021383 -0.000552747 2 8 -0.001102418 -0.000702251 0.000341733 3 6 0.000072274 0.002437832 0.001012866 4 6 0.000150423 -0.001380284 -0.000372247 5 6 -0.000020775 0.000367775 0.000354208 6 6 -0.000127402 0.000315741 0.000465535 7 6 0.000031452 -0.000077024 0.000626654 8 6 0.000361435 -0.000317057 0.000391298 9 6 0.000175419 -0.000454299 -0.000248665 10 1 -0.000162781 0.000110099 0.000267046 11 1 -0.000118893 0.000125029 -0.000025416 12 1 0.000004338 -0.000071943 -0.000162192 13 1 0.000220060 -0.000257131 -0.000066251 14 7 -0.000269855 -0.001270787 0.000392638 15 8 0.001372407 0.001197151 -0.002152271 16 8 -0.002084691 0.000900787 0.001084433 17 8 0.001680202 -0.000957394 -0.000949046 18 1 0.000067959 -0.000003492 0.000004273 19 1 -0.000034222 -0.000092102 -0.000164092 20 1 -0.000134777 0.000107967 -0.000247759 ------------------------------------------------------------------- Cartesian Forces: Max 0.002437832 RMS 0.000753245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002814976 RMS 0.000595080 Search for a local minimum. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 4 3 5 6 DE= -2.88D-05 DEPred=-1.01D-04 R= 2.85D-01 Trust test= 2.85D-01 RLast= 6.62D-02 DXMaxT set to 7.50D-02 ITU= 0 0 -1 0 -1 0 Eigenvalues --- 0.00727 0.00998 0.01233 0.01789 0.01839 Eigenvalues --- 0.02207 0.02238 0.02240 0.02248 0.02260 Eigenvalues --- 0.02267 0.02289 0.02449 0.04789 0.10322 Eigenvalues --- 0.10683 0.12509 0.15855 0.15997 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16130 0.22001 Eigenvalues --- 0.22385 0.24420 0.24727 0.24980 0.24989 Eigenvalues --- 0.24997 0.25088 0.25501 0.30987 0.33064 Eigenvalues --- 0.34921 0.34996 0.35366 0.35630 0.35765 Eigenvalues --- 0.35791 0.35869 0.36312 0.40596 0.43272 Eigenvalues --- 0.44424 0.47263 0.47727 0.48369 0.49149 Eigenvalues --- 0.58881 0.90516 0.97568 1.04421 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-4.29249310D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.59114 0.40886 Iteration 1 RMS(Cart)= 0.00807068 RMS(Int)= 0.00006089 Iteration 2 RMS(Cart)= 0.00011411 RMS(Int)= 0.00002535 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70123 0.00096 0.00257 -0.00095 0.00162 2.70286 R2 2.05131 -0.00007 -0.00017 0.00004 -0.00013 2.05118 R3 2.05894 -0.00005 -0.00048 0.00036 -0.00012 2.05882 R4 2.05738 -0.00005 -0.00018 0.00006 -0.00011 2.05727 R5 2.51452 0.00143 0.00227 -0.00064 0.00164 2.51616 R6 2.82952 0.00053 0.00011 0.00073 0.00083 2.83035 R7 2.26259 0.00199 0.00198 -0.00071 0.00127 2.26386 R8 2.62139 0.00136 0.00177 -0.00021 0.00157 2.62296 R9 2.62202 0.00063 0.00148 -0.00059 0.00089 2.62291 R10 2.60936 0.00076 0.00136 -0.00035 0.00101 2.61037 R11 2.78055 0.00141 0.00076 0.00152 0.00228 2.78283 R12 2.62121 0.00041 0.00000 0.00053 0.00053 2.62174 R13 2.04430 -0.00033 -0.00073 0.00013 -0.00060 2.04371 R14 2.62272 0.00014 0.00053 -0.00029 0.00024 2.62296 R15 2.04539 -0.00016 -0.00047 0.00016 -0.00030 2.04509 R16 2.62249 0.00045 0.00020 0.00041 0.00061 2.62309 R17 2.04584 -0.00016 -0.00045 0.00015 -0.00030 2.04554 R18 2.04672 -0.00030 -0.00075 0.00019 -0.00055 2.04616 R19 2.28729 0.00281 0.00330 -0.00133 0.00197 2.28926 R20 2.28721 0.00250 0.00344 -0.00169 0.00174 2.28895 A1 1.84548 -0.00012 -0.00144 0.00078 -0.00066 1.84482 A2 1.90990 0.00024 0.00109 0.00002 0.00112 1.91101 A3 1.92215 0.00040 0.00019 0.00134 0.00153 1.92368 A4 1.93390 -0.00011 0.00009 -0.00059 -0.00050 1.93340 A5 1.93810 -0.00019 -0.00002 -0.00083 -0.00085 1.93725 A6 1.91329 -0.00020 0.00007 -0.00064 -0.00057 1.91272 A7 2.00270 0.00093 0.00097 0.00139 0.00236 2.00506 A8 1.94842 -0.00051 -0.00017 -0.00197 -0.00227 1.94615 A9 2.18021 0.00023 -0.00064 0.00078 0.00001 2.18022 A10 2.15335 0.00024 0.00029 0.00005 0.00021 2.15355 A11 2.16189 0.00002 0.00323 -0.00391 -0.00068 2.16121 A12 2.05876 0.00014 -0.00199 0.00297 0.00098 2.05974 A13 2.06150 -0.00016 -0.00112 0.00096 -0.00016 2.06134 A14 2.13663 -0.00043 -0.00108 0.00035 -0.00074 2.13590 A15 2.09523 0.00047 0.00250 -0.00215 0.00036 2.09559 A16 2.04888 -0.00004 -0.00134 0.00194 0.00060 2.04948 A17 2.07123 0.00031 0.00175 -0.00104 0.00071 2.07194 A18 2.08156 -0.00007 -0.00047 0.00050 0.00003 2.08159 A19 2.13022 -0.00024 -0.00126 0.00056 -0.00070 2.12952 A20 2.09519 0.00003 -0.00065 0.00055 -0.00009 2.09510 A21 2.08763 0.00003 0.00020 0.00002 0.00022 2.08784 A22 2.10027 -0.00006 0.00046 -0.00056 -0.00010 2.10017 A23 2.09931 0.00004 -0.00043 0.00035 -0.00008 2.09923 A24 2.09530 -0.00010 0.00050 -0.00073 -0.00023 2.09507 A25 2.08857 0.00006 -0.00007 0.00038 0.00031 2.08888 A26 2.10206 0.00022 0.00158 -0.00114 0.00045 2.10251 A27 2.06705 0.00004 -0.00030 0.00068 0.00038 2.06743 A28 2.11405 -0.00026 -0.00128 0.00046 -0.00082 2.11324 A29 2.04370 0.00003 0.00040 -0.00075 -0.00035 2.04335 A30 2.04745 -0.00007 0.00003 0.00001 0.00004 2.04748 A31 2.19151 0.00003 -0.00050 0.00075 0.00025 2.19177 D1 3.12934 0.00003 -0.00309 0.00457 0.00148 3.13082 D2 -1.07017 -0.00004 -0.00322 0.00433 0.00111 -1.06906 D3 1.03418 0.00011 -0.00232 0.00438 0.00207 1.03624 D4 3.04943 0.00052 0.01303 0.00399 0.01703 3.06646 D5 -0.14370 -0.00053 0.00406 -0.02003 -0.01597 -0.15967 D6 -0.83255 -0.00054 0.00071 -0.01015 -0.00942 -0.84197 D7 2.25923 -0.00047 0.00372 -0.00968 -0.00596 2.25328 D8 2.35965 0.00048 0.00957 0.01342 0.02299 2.38264 D9 -0.83175 0.00055 0.01257 0.01389 0.02645 -0.80530 D10 3.05835 0.00016 0.00473 0.00221 0.00693 3.06529 D11 -0.16021 0.00022 0.00604 0.00443 0.01046 -0.14975 D12 -0.03336 0.00009 0.00174 0.00169 0.00343 -0.02992 D13 3.03127 0.00015 0.00306 0.00391 0.00696 3.03823 D14 -3.07393 -0.00014 -0.00393 -0.00199 -0.00594 -3.07987 D15 0.06041 -0.00009 -0.00350 -0.00026 -0.00377 0.05664 D16 0.02077 -0.00007 -0.00099 -0.00170 -0.00269 0.01808 D17 -3.12807 -0.00002 -0.00056 0.00003 -0.00053 -3.12859 D18 0.02149 -0.00004 -0.00094 -0.00106 -0.00199 0.01950 D19 -3.13963 0.00001 0.00013 0.00016 0.00030 -3.13934 D20 -3.04507 -0.00013 -0.00237 -0.00305 -0.00543 -3.05049 D21 0.07699 -0.00007 -0.00130 -0.00183 -0.00314 0.07386 D22 -0.57293 -0.00020 -0.00502 0.01352 0.00850 -0.56443 D23 2.60161 0.00024 -0.00281 0.01315 0.01034 2.61196 D24 2.49549 -0.00016 -0.00377 0.01557 0.01180 2.50730 D25 -0.61315 0.00028 -0.00156 0.01520 0.01364 -0.59951 D26 0.00318 0.00000 -0.00057 0.00038 -0.00019 0.00299 D27 3.12966 0.00004 0.00016 0.00126 0.00142 3.13108 D28 -3.11831 -0.00006 -0.00168 -0.00087 -0.00256 -3.12086 D29 0.00817 -0.00002 -0.00095 0.00001 -0.00095 0.00722 D30 -0.01500 0.00001 0.00125 -0.00042 0.00083 -0.01416 D31 3.12867 0.00001 0.00121 -0.00064 0.00057 3.12924 D32 -3.14136 -0.00004 0.00052 -0.00131 -0.00079 3.14103 D33 0.00230 -0.00003 0.00048 -0.00153 -0.00105 0.00125 D34 0.00270 0.00003 -0.00046 0.00110 0.00064 0.00335 D35 -3.13145 -0.00002 -0.00091 -0.00068 -0.00159 -3.13303 D36 -3.14095 0.00002 -0.00041 0.00132 0.00091 -3.14005 D37 0.00808 -0.00003 -0.00086 -0.00046 -0.00132 0.00676 Item Value Threshold Converged? Maximum Force 0.002815 0.000450 NO RMS Force 0.000595 0.000300 NO Maximum Displacement 0.026960 0.001800 NO RMS Displacement 0.008038 0.001200 NO Predicted change in Energy=-4.581133D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010421 -0.008822 0.014358 2 8 0 0.001026 -0.027746 1.444476 3 6 0 1.212289 0.016276 1.995642 4 6 0 1.133341 0.097350 3.489119 5 6 0 0.316056 0.987035 4.172550 6 6 0 0.200123 0.977228 5.548992 7 6 0 0.945662 0.059021 6.274151 8 6 0 1.790428 -0.824368 5.616456 9 6 0 1.881498 -0.805777 4.231492 10 1 0 2.530280 -1.494241 3.704693 11 1 0 2.380723 -1.533077 6.183014 12 1 0 0.873596 0.044934 7.353873 13 1 0 -0.453435 1.692389 6.029632 14 7 0 -0.395511 2.047614 3.439456 15 8 0 0.152358 2.503796 2.460022 16 8 0 -1.459436 2.414874 3.887051 17 8 0 2.243343 -0.088067 1.394635 18 1 0 -1.056196 -0.060672 -0.271716 19 1 0 0.441909 0.916578 -0.340613 20 1 0 0.543873 -0.859869 -0.377635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430290 0.000000 3 C 2.328334 1.331495 0.000000 4 C 3.659704 2.340588 1.497758 0.000000 5 C 4.288226 2.927697 2.546475 1.388010 0.000000 6 C 5.625727 4.230445 3.817617 2.426552 1.381350 7 C 6.332749 4.921953 4.287022 2.791611 2.382087 8 C 5.940680 4.608903 3.761811 2.409749 2.745874 9 C 4.690279 3.450937 2.474396 1.387982 2.380811 10 H 4.720191 3.695445 2.634315 2.128632 3.358335 11 H 6.789200 5.512052 4.615172 3.386934 3.828287 12 H 7.392757 5.973912 5.369001 3.873827 3.364405 13 H 6.266889 4.918237 4.675154 3.393554 2.130350 14 N 4.013542 2.905909 2.965797 2.478585 1.472611 15 O 3.510131 2.731838 2.743512 2.795058 2.293494 16 O 4.792880 3.750402 4.058179 3.500251 2.296215 17 O 2.644030 2.243682 1.197986 2.377677 3.547829 18 H 1.085436 2.015965 3.208248 4.354644 4.767836 19 H 1.089483 2.067044 2.619565 3.976942 4.515468 20 H 1.088660 2.075380 2.616650 4.026851 4.916009 6 7 8 9 10 6 C 0.000000 7 C 1.387368 0.000000 8 C 2.404032 1.388009 0.000000 9 C 2.782434 2.407514 1.388080 0.000000 10 H 3.865130 3.394960 2.156606 1.082782 0.000000 11 H 3.385060 2.145339 1.082452 2.141642 2.483133 12 H 2.140172 1.082216 2.148228 3.389519 4.293038 13 H 1.081484 2.164521 3.397014 3.863425 4.945959 14 N 2.439395 3.713320 4.214967 3.735496 4.601667 15 O 3.445929 4.599330 4.870629 4.132953 4.815394 16 O 2.753726 4.127080 4.903586 4.653286 5.588584 17 O 4.750608 5.051266 4.309414 2.948524 2.719564 18 H 6.044519 6.846177 6.584609 5.428085 5.543442 19 H 5.894878 6.689117 6.351069 5.093434 5.151490 20 H 6.214338 6.726965 6.122442 4.799606 4.584064 11 12 13 14 15 11 H 0.000000 12 H 2.476380 0.000000 13 H 4.296465 2.495743 0.000000 14 N 5.296785 4.576464 2.615062 0.000000 15 O 5.926434 5.524126 3.710456 1.211427 0.000000 16 O 5.966958 4.804010 2.474808 1.211262 2.154576 17 O 5.003549 6.116078 5.650294 3.963076 3.496429 18 H 7.459485 7.866692 6.568373 4.319047 3.936939 19 H 7.233085 7.755723 6.479471 4.033539 3.232129 20 H 6.846119 7.791251 6.968623 4.889385 4.418124 16 17 18 19 20 16 O 0.000000 17 O 5.117364 0.000000 18 H 4.856570 3.696543 0.000000 19 H 4.871668 2.695471 1.789996 0.000000 20 H 5.738008 2.573873 1.791690 1.779757 0.000000 Stoichiometry C8H7NO4 Framework group C1[X(C8H7NO4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.287331 -0.272951 -0.672652 2 8 0 1.861085 -0.195485 -0.747142 3 6 0 1.212367 -0.925380 0.158009 4 6 0 -0.267604 -0.709052 0.079469 5 6 0 -0.863805 0.543324 0.027808 6 6 0 -2.225837 0.708113 -0.132944 7 6 0 -3.027720 -0.420445 -0.223114 8 6 0 -2.459319 -1.684507 -0.148048 9 6 0 -1.086565 -1.826884 0.000426 10 1 0 -0.628614 -2.806674 0.052485 11 1 0 -3.086301 -2.564923 -0.206905 12 1 0 -4.097825 -0.308438 -0.339391 13 1 0 -2.636891 1.707800 -0.168547 14 7 0 -0.054109 1.755206 0.238323 15 8 0 0.885092 1.665718 0.998223 16 8 0 -0.404879 2.764120 -0.332825 17 8 0 1.723746 -1.726817 0.886954 18 1 0 3.658051 0.360043 -1.472688 19 1 0 3.621224 0.094511 0.297121 20 1 0 3.615687 -1.302346 -0.805737 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1746430 0.7712275 0.5127387 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 419 symmetry adapted cartesian basis functions of A symmetry. There are 393 symmetry adapted basis functions of A symmetry. 393 basis functions, 602 primitive gaussians, 419 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 796.6698174891 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 on. One-electron integrals computed using PRISM. NBasis= 393 RedAO= T EigKep= 1.07D-06 NBF= 393 NBsUse= 393 1.00D-06 EigRej= -1.00D+00 NBFU= 393 Initial guess from the checkpoint file: "/scratch/webmo-13362/124364/Gau-4310.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000072 -0.000130 -0.001833 Ang= -0.21 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list 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. SCF Done: E(RM062X) = -664.562142228 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052610 0.000097238 -0.000048589 2 8 -0.000470498 0.000210509 -0.000337447 3 6 0.000026652 -0.002537196 0.000570228 4 6 0.000110435 0.000479042 -0.000046384 5 6 0.000019409 0.000056072 0.000354511 6 6 -0.000172422 0.000035025 0.000090616 7 6 -0.000004411 0.000007560 0.000174695 8 6 0.000007221 -0.000101865 0.000087582 9 6 0.000126935 -0.000024193 -0.000238017 10 1 -0.000069119 0.000055070 0.000073492 11 1 -0.000051982 0.000021347 -0.000026567 12 1 0.000020976 -0.000000530 -0.000057576 13 1 0.000089963 -0.000088083 -0.000006336 14 7 0.000172191 -0.000421592 0.000292566 15 8 0.000383816 0.000931800 -0.000636706 16 8 -0.000746517 0.000324560 0.000314111 17 8 0.000547843 0.000964165 -0.000486440 18 1 0.000010322 0.000027756 0.000007825 19 1 -0.000029828 -0.000027752 -0.000061383 20 1 -0.000023597 -0.000008933 -0.000020179 ------------------------------------------------------------------- Cartesian Forces: Max 0.002537196 RMS 0.000441160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001044498 RMS 0.000353701 Search for a local minimum. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 4 3 5 6 7 DE= -1.52D-05 DEPred=-4.58D-05 R= 3.31D-01 Trust test= 3.31D-01 RLast= 5.28D-02 DXMaxT set to 7.50D-02 ITU= 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00672 0.01190 0.01291 0.01786 0.01864 Eigenvalues --- 0.02210 0.02236 0.02241 0.02248 0.02265 Eigenvalues --- 0.02289 0.02338 0.03571 0.06495 0.10304 Eigenvalues --- 0.10683 0.11748 0.15734 0.15998 0.15999 Eigenvalues --- 0.16000 0.16001 0.16021 0.16071 0.22004 Eigenvalues --- 0.22296 0.24291 0.24643 0.24963 0.24989 Eigenvalues --- 0.25082 0.25095 0.25239 0.31258 0.33838 Eigenvalues --- 0.34947 0.35000 0.35369 0.35765 0.35769 Eigenvalues --- 0.35800 0.35916 0.37718 0.40556 0.43269 Eigenvalues --- 0.45308 0.47205 0.47765 0.48424 0.51159 Eigenvalues --- 0.59317 0.93359 0.97721 1.04727 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.96961351D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.35608 0.38598 0.25795 Iteration 1 RMS(Cart)= 0.00414131 RMS(Int)= 0.00002412 Iteration 2 RMS(Cart)= 0.00004137 RMS(Int)= 0.00000540 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70286 0.00012 0.00058 -0.00016 0.00042 2.70327 R2 2.05118 -0.00001 -0.00002 -0.00002 -0.00004 2.05114 R3 2.05882 -0.00002 -0.00023 0.00019 -0.00004 2.05879 R4 2.05727 0.00001 -0.00004 0.00003 -0.00001 2.05726 R5 2.51616 0.00060 0.00038 0.00029 0.00067 2.51684 R6 2.83035 0.00045 -0.00047 0.00112 0.00065 2.83100 R7 2.26386 0.00063 0.00043 0.00001 0.00044 2.26431 R8 2.62296 0.00101 0.00011 0.00093 0.00104 2.62400 R9 2.62291 0.00004 0.00036 -0.00016 0.00020 2.62311 R10 2.61037 0.00020 0.00021 0.00014 0.00035 2.61072 R11 2.78283 0.00071 -0.00099 0.00220 0.00120 2.78404 R12 2.62174 0.00000 -0.00034 0.00046 0.00012 2.62186 R13 2.04371 -0.00011 -0.00008 -0.00015 -0.00023 2.04348 R14 2.62296 -0.00006 0.00018 -0.00020 -0.00002 2.62293 R15 2.04509 -0.00006 -0.00010 -0.00001 -0.00011 2.04498 R16 2.62309 0.00007 -0.00026 0.00044 0.00017 2.62327 R17 2.04554 -0.00006 -0.00009 -0.00002 -0.00011 2.04543 R18 2.04616 -0.00011 -0.00012 -0.00010 -0.00022 2.04595 R19 2.28926 0.00104 0.00081 -0.00007 0.00074 2.29000 R20 2.28895 0.00087 0.00104 -0.00043 0.00061 2.28957 A1 1.84482 -0.00004 -0.00048 0.00026 -0.00022 1.84459 A2 1.91101 0.00012 -0.00003 0.00054 0.00051 1.91152 A3 1.92368 0.00001 -0.00087 0.00124 0.00038 1.92406 A4 1.93340 -0.00005 0.00038 -0.00060 -0.00023 1.93318 A5 1.93725 -0.00002 0.00054 -0.00081 -0.00027 1.93698 A6 1.91272 -0.00002 0.00041 -0.00056 -0.00015 1.91257 A7 2.00506 0.00008 -0.00090 0.00154 0.00063 2.00569 A8 1.94615 0.00023 0.00136 -0.00112 0.00026 1.94641 A9 2.18022 -0.00021 -0.00041 0.00064 0.00026 2.18048 A10 2.15355 0.00005 0.00005 0.00053 0.00061 2.15416 A11 2.16121 0.00104 0.00248 -0.00144 0.00104 2.16226 A12 2.05974 -0.00085 -0.00189 0.00103 -0.00085 2.05889 A13 2.06134 -0.00020 -0.00060 0.00039 -0.00021 2.06113 A14 2.13590 -0.00025 -0.00021 -0.00022 -0.00043 2.13547 A15 2.09559 0.00102 0.00135 -0.00007 0.00128 2.09687 A16 2.04948 -0.00078 -0.00123 0.00035 -0.00088 2.04860 A17 2.07194 0.00020 0.00065 -0.00025 0.00040 2.07234 A18 2.08159 -0.00005 -0.00031 0.00029 -0.00003 2.08157 A19 2.12952 -0.00015 -0.00035 -0.00004 -0.00038 2.12914 A20 2.09510 0.00000 -0.00035 0.00027 -0.00008 2.09502 A21 2.08784 0.00001 -0.00001 0.00011 0.00009 2.08793 A22 2.10017 -0.00001 0.00036 -0.00037 -0.00001 2.10015 A23 2.09923 0.00006 -0.00022 0.00020 -0.00002 2.09922 A24 2.09507 -0.00004 0.00046 -0.00055 -0.00008 2.09499 A25 2.08888 -0.00002 -0.00024 0.00034 0.00010 2.08898 A26 2.10251 0.00019 0.00071 -0.00041 0.00031 2.10281 A27 2.06743 -0.00007 -0.00044 0.00047 0.00003 2.06746 A28 2.11324 -0.00012 -0.00028 -0.00006 -0.00034 2.11290 A29 2.04335 0.00053 0.00048 0.00011 0.00059 2.04394 A30 2.04748 -0.00022 -0.00001 -0.00022 -0.00023 2.04725 A31 2.19177 -0.00032 -0.00048 0.00011 -0.00037 2.19139 D1 3.13082 0.00001 -0.00290 0.00394 0.00104 3.13186 D2 -1.06906 0.00000 -0.00274 0.00366 0.00091 -1.06815 D3 1.03624 0.00005 -0.00279 0.00408 0.00129 1.03753 D4 3.06646 -0.00047 -0.00274 -0.00548 -0.00822 3.05824 D5 -0.15967 0.00046 0.01285 -0.00482 0.00802 -0.15165 D6 -0.84197 0.00019 0.00652 -0.00793 -0.00141 -0.84339 D7 2.25328 0.00011 0.00618 -0.00819 -0.00201 2.25127 D8 2.38264 -0.00070 -0.00877 -0.00859 -0.01735 2.36529 D9 -0.80530 -0.00078 -0.00910 -0.00884 -0.01795 -0.82324 D10 3.06529 -0.00024 -0.00148 -0.00034 -0.00182 3.06347 D11 -0.14975 -0.00034 -0.00292 0.00064 -0.00229 -0.15203 D12 -0.02992 -0.00015 -0.00111 -0.00010 -0.00121 -0.03114 D13 3.03823 -0.00025 -0.00256 0.00088 -0.00168 3.03655 D14 -3.07987 0.00015 0.00134 0.00010 0.00144 -3.07844 D15 0.05664 0.00007 0.00022 0.00037 0.00059 0.05723 D16 0.01808 0.00012 0.00111 -0.00020 0.00091 0.01899 D17 -3.12859 0.00003 -0.00001 0.00008 0.00007 -3.12852 D18 0.01950 0.00010 0.00069 0.00010 0.00080 0.02029 D19 -3.13934 0.00003 -0.00011 0.00035 0.00024 -3.13909 D20 -3.05049 0.00012 0.00200 -0.00084 0.00116 -3.04933 D21 0.07386 0.00005 0.00120 -0.00059 0.00061 0.07447 D22 -0.56443 -0.00041 -0.00864 0.00261 -0.00603 -0.57045 D23 2.61196 0.00007 -0.00843 0.00282 -0.00561 2.60634 D24 2.50730 -0.00049 -0.00998 0.00352 -0.00646 2.50084 D25 -0.59951 0.00000 -0.00977 0.00373 -0.00604 -0.60555 D26 0.00299 -0.00001 -0.00024 0.00018 -0.00006 0.00293 D27 3.13108 -0.00004 -0.00082 0.00064 -0.00018 3.13090 D28 -3.12086 0.00006 0.00059 -0.00008 0.00050 -3.12036 D29 0.00722 0.00003 0.00001 0.00038 0.00039 0.00761 D30 -0.01416 -0.00003 0.00025 -0.00047 -0.00022 -0.01438 D31 3.12924 -0.00001 0.00039 -0.00032 0.00008 3.12932 D32 3.14103 0.00000 0.00084 -0.00094 -0.00011 3.14093 D33 0.00125 0.00002 0.00098 -0.00079 0.00019 0.00144 D34 0.00335 -0.00003 -0.00070 0.00048 -0.00022 0.00313 D35 -3.13303 0.00006 0.00045 0.00020 0.00064 -3.13239 D36 -3.14005 -0.00005 -0.00084 0.00033 -0.00052 -3.14056 D37 0.00676 0.00004 0.00031 0.00004 0.00035 0.00711 Item Value Threshold Converged? Maximum Force 0.001044 0.000450 NO RMS Force 0.000354 0.000300 NO Maximum Displacement 0.018954 0.001800 NO RMS Displacement 0.004147 0.001200 NO Predicted change in Energy=-2.492040D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011611 -0.009938 0.013795 2 8 0 0.001020 -0.035952 1.444013 3 6 0 1.212471 0.010791 1.995405 4 6 0 1.133571 0.095477 3.489028 5 6 0 0.316734 0.986870 4.171882 6 6 0 0.200551 0.977509 5.548492 7 6 0 0.945439 0.059387 6.274547 8 6 0 1.790038 -0.824732 5.617644 9 6 0 1.881380 -0.807122 4.232591 10 1 0 2.529624 -1.496629 3.706730 11 1 0 2.379713 -1.533351 6.184843 12 1 0 0.873095 0.046001 7.354199 13 1 0 -0.452354 1.693326 6.028770 14 7 0 -0.393839 2.049335 3.439274 15 8 0 0.157056 2.510608 2.463445 16 8 0 -1.460368 2.413347 3.884195 17 8 0 2.244407 -0.078037 1.392952 18 1 0 -1.057465 -0.064023 -0.271497 19 1 0 0.437000 0.918678 -0.337422 20 1 0 0.545043 -0.857089 -0.383238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430511 0.000000 3 C 2.329288 1.331852 0.000000 4 C 3.660573 2.341373 1.498101 0.000000 5 C 4.288487 2.930376 2.547965 1.388558 0.000000 6 C 5.626094 4.232453 3.818763 2.426911 1.381536 7 C 6.333859 4.922913 4.287741 2.792098 2.382582 8 C 5.942470 4.608899 3.761954 2.410133 2.746408 9 C 4.692245 3.450598 2.474151 1.388089 2.381221 10 H 4.722912 3.694226 2.633599 2.128652 3.358722 11 H 6.791249 5.511429 4.615000 3.387237 3.828762 12 H 7.393738 5.974740 5.369645 3.874254 3.364805 13 H 6.267000 4.920970 4.676601 3.393902 2.130401 14 N 4.015048 2.912971 2.969958 2.480528 1.473248 15 O 3.518861 2.747463 2.753552 2.799690 2.294783 16 O 4.790742 3.753559 4.060034 3.501029 2.296888 17 O 2.645057 2.244362 1.198220 2.378570 3.545758 18 H 1.085416 2.015975 3.208902 4.355184 4.768272 19 H 1.089464 2.067585 2.620629 3.975498 4.511422 20 H 1.088653 2.075832 2.618515 4.030905 4.919495 6 7 8 9 10 6 C 0.000000 7 C 1.387430 0.000000 8 C 2.404023 1.387997 0.000000 9 C 2.782389 2.407573 1.388173 0.000000 10 H 3.864974 3.394777 2.156391 1.082668 0.000000 11 H 3.384983 2.145228 1.082392 2.141736 2.482915 12 H 2.140234 1.082156 2.148158 3.389526 4.292764 13 H 1.081363 2.164253 3.396758 3.863265 4.945693 14 N 2.439449 3.713803 4.216027 3.737021 4.603481 15 O 3.445257 4.599406 4.872381 4.136485 4.820040 16 O 2.755026 4.128295 4.904604 4.654040 5.589226 17 O 4.749740 5.053333 4.314166 2.954134 2.728979 18 H 6.044805 6.846718 6.585509 5.429164 5.544895 19 H 5.890954 6.686929 6.350826 5.094079 5.154411 20 H 6.218509 6.732485 6.128755 4.805640 4.590797 11 12 13 14 15 11 H 0.000000 12 H 2.476216 0.000000 13 H 4.296093 2.495447 0.000000 14 N 5.297772 4.576582 2.614509 0.000000 15 O 5.928121 5.523266 3.708217 1.211817 0.000000 16 O 5.967884 4.805237 2.476636 1.211587 2.155006 17 O 5.009837 6.118198 5.648102 3.958975 3.493432 18 H 7.460393 7.867046 6.568699 4.321632 3.947619 19 H 7.233708 7.753242 6.474521 4.028909 3.233800 20 H 6.852959 7.796866 6.972322 4.892893 4.426684 16 17 18 19 20 16 O 0.000000 17 O 5.112596 0.000000 18 H 4.854840 3.697695 0.000000 19 H 4.863752 2.693391 1.789825 0.000000 20 H 5.738329 2.578684 1.791501 1.779641 0.000000 Stoichiometry C8H7NO4 Framework group C1[X(C8H7NO4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.287887 -0.273952 -0.674317 2 8 0 1.861321 -0.202413 -0.752751 3 6 0 1.212276 -0.929447 0.154990 4 6 0 -0.267739 -0.710289 0.078630 5 6 0 -0.863178 0.543071 0.027291 6 6 0 -2.225319 0.708429 -0.133555 7 6 0 -3.028207 -0.419534 -0.223181 8 6 0 -2.460789 -1.683993 -0.147579 9 6 0 -1.088017 -1.827361 0.000625 10 1 0 -0.631126 -2.807531 0.052464 11 1 0 -3.088490 -2.563847 -0.206076 12 1 0 -4.098185 -0.306768 -0.339333 13 1 0 -2.635900 1.708180 -0.169153 14 7 0 -0.053835 1.755811 0.238681 15 8 0 0.881583 1.668940 1.004153 16 8 0 -0.401616 2.763357 -0.337377 17 8 0 1.725176 -1.719373 0.895720 18 1 0 3.657914 0.356684 -1.476506 19 1 0 3.618436 0.099477 0.294301 20 1 0 3.620992 -1.302516 -0.801844 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1732235 0.7703016 0.5127269 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 419 symmetry adapted cartesian basis functions of A symmetry. There are 393 symmetry adapted basis functions of A symmetry. 393 basis functions, 602 primitive gaussians, 419 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 796.3355658282 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 on. One-electron integrals computed using PRISM. NBasis= 393 RedAO= T EigKep= 1.07D-06 NBF= 393 NBsUse= 393 1.00D-06 EigRej= -1.00D+00 NBFU= 393 Initial guess from the checkpoint file: "/scratch/webmo-13362/124364/Gau-4310.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000560 0.000090 0.000097 Ang= 0.07 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -664.562167584 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000088785 0.000070272 0.000002928 2 8 -0.000227445 0.000014869 -0.000016438 3 6 0.000216722 -0.000067598 0.000084524 4 6 -0.000043899 -0.000042956 -0.000023371 5 6 0.000083657 0.000030327 0.000124409 6 6 -0.000022956 0.000018956 -0.000076757 7 6 0.000007051 -0.000015758 0.000044266 8 6 -0.000000653 -0.000033866 0.000042374 9 6 -0.000052173 0.000062922 -0.000099920 10 1 -0.000017626 -0.000003242 0.000037111 11 1 -0.000015573 -0.000001802 -0.000015817 12 1 0.000002215 0.000002759 -0.000021825 13 1 0.000025691 -0.000021176 0.000008885 14 7 -0.000052641 -0.000345332 0.000101072 15 8 0.000213271 0.000124829 -0.000326709 16 8 -0.000208077 0.000136394 0.000174461 17 8 0.000009034 0.000081801 -0.000107384 18 1 -0.000009512 0.000007131 0.000021266 19 1 0.000009687 -0.000002402 0.000026764 20 1 -0.000005559 -0.000016129 0.000020161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000345332 RMS 0.000099729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000409221 RMS 0.000074082 Search for a local minimum. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 4 3 5 6 7 8 DE= -2.54D-05 DEPred=-2.49D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.07D-02 DXNew= 1.2613D-01 9.2112D-02 Trust test= 1.02D+00 RLast= 3.07D-02 DXMaxT set to 9.21D-02 ITU= 1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00623 0.01190 0.01291 0.01795 0.01863 Eigenvalues --- 0.02227 0.02236 0.02241 0.02248 0.02266 Eigenvalues --- 0.02289 0.02369 0.03808 0.06359 0.10302 Eigenvalues --- 0.10684 0.12819 0.15826 0.15972 0.15998 Eigenvalues --- 0.15999 0.16001 0.16020 0.16091 0.22007 Eigenvalues --- 0.22344 0.24331 0.24565 0.24844 0.24985 Eigenvalues --- 0.25073 0.25112 0.25811 0.30908 0.33758 Eigenvalues --- 0.34943 0.35000 0.35369 0.35739 0.35765 Eigenvalues --- 0.35793 0.35905 0.38390 0.40812 0.43274 Eigenvalues --- 0.45606 0.47218 0.47788 0.48481 0.54217 Eigenvalues --- 0.59110 0.89886 0.97198 1.04935 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-8.22701304D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97656 -0.00942 0.01321 0.01964 Iteration 1 RMS(Cart)= 0.00227525 RMS(Int)= 0.00000455 Iteration 2 RMS(Cart)= 0.00000462 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70327 -0.00007 0.00006 -0.00023 -0.00017 2.70311 R2 2.05114 0.00000 0.00000 0.00000 0.00000 2.05114 R3 2.05879 -0.00001 -0.00002 0.00000 -0.00002 2.05877 R4 2.05726 0.00001 0.00000 0.00003 0.00003 2.05728 R5 2.51684 0.00010 0.00004 0.00019 0.00023 2.51707 R6 2.83100 -0.00003 -0.00004 0.00011 0.00007 2.83107 R7 2.26431 0.00006 0.00004 0.00005 0.00009 2.26440 R8 2.62400 -0.00005 0.00001 0.00014 0.00015 2.62415 R9 2.62311 -0.00007 0.00004 -0.00018 -0.00014 2.62297 R10 2.61072 -0.00006 0.00002 -0.00010 -0.00008 2.61065 R11 2.78404 -0.00001 -0.00007 0.00038 0.00032 2.78435 R12 2.62186 0.00000 -0.00002 0.00008 0.00006 2.62192 R13 2.04348 -0.00002 -0.00001 -0.00009 -0.00010 2.04338 R14 2.62293 0.00000 0.00002 -0.00004 -0.00003 2.62291 R15 2.04498 -0.00002 -0.00001 -0.00006 -0.00007 2.04491 R16 2.62327 0.00005 -0.00001 0.00015 0.00013 2.62340 R17 2.04543 -0.00002 -0.00001 -0.00005 -0.00006 2.04536 R18 2.04595 -0.00003 -0.00001 -0.00009 -0.00011 2.04584 R19 2.29000 0.00041 0.00008 0.00038 0.00046 2.29046 R20 2.28957 0.00029 0.00009 0.00022 0.00031 2.28988 A1 1.84459 -0.00002 -0.00004 -0.00009 -0.00013 1.84446 A2 1.91152 -0.00002 0.00000 -0.00006 -0.00006 1.91146 A3 1.92406 -0.00004 -0.00005 -0.00002 -0.00007 1.92399 A4 1.93318 0.00003 0.00003 0.00013 0.00015 1.93333 A5 1.93698 0.00002 0.00003 -0.00005 -0.00002 1.93696 A6 1.91257 0.00003 0.00003 0.00009 0.00012 1.91269 A7 2.00569 -0.00024 -0.00005 -0.00076 -0.00081 2.00488 A8 1.94641 -0.00009 0.00006 -0.00038 -0.00032 1.94609 A9 2.18048 -0.00005 -0.00004 -0.00012 -0.00015 2.18033 A10 2.15416 0.00014 -0.00001 0.00058 0.00057 2.15473 A11 2.16226 -0.00010 0.00015 -0.00034 -0.00019 2.16207 A12 2.05889 0.00011 -0.00011 0.00042 0.00031 2.05920 A13 2.06113 -0.00001 -0.00004 -0.00004 -0.00008 2.06105 A14 2.13547 0.00005 -0.00002 0.00007 0.00005 2.13552 A15 2.09687 -0.00011 0.00008 -0.00014 -0.00007 2.09681 A16 2.04860 0.00007 -0.00006 0.00010 0.00003 2.04863 A17 2.07234 -0.00001 0.00005 -0.00003 0.00002 2.07236 A18 2.08157 0.00002 -0.00002 0.00014 0.00012 2.08168 A19 2.12914 -0.00001 -0.00003 -0.00011 -0.00014 2.12900 A20 2.09502 -0.00002 -0.00003 -0.00003 -0.00005 2.09497 A21 2.08793 0.00000 0.00000 -0.00001 -0.00001 2.08793 A22 2.10015 0.00002 0.00003 0.00003 0.00006 2.10022 A23 2.09922 0.00000 -0.00002 0.00003 0.00001 2.09923 A24 2.09499 0.00000 0.00003 -0.00008 -0.00004 2.09494 A25 2.08898 0.00000 -0.00002 0.00005 0.00003 2.08901 A26 2.10281 0.00000 0.00005 0.00000 0.00005 2.10286 A27 2.06746 0.00003 -0.00003 0.00024 0.00022 2.06768 A28 2.11290 -0.00003 -0.00003 -0.00024 -0.00027 2.11263 A29 2.04394 -0.00005 0.00002 -0.00007 -0.00006 2.04388 A30 2.04725 0.00000 0.00001 -0.00009 -0.00009 2.04717 A31 2.19139 0.00004 -0.00002 0.00014 0.00012 2.19151 D1 3.13186 0.00001 -0.00022 0.00188 0.00166 3.13352 D2 -1.06815 0.00002 -0.00021 0.00195 0.00174 -1.06641 D3 1.03753 0.00002 -0.00021 0.00201 0.00180 1.03933 D4 3.05824 -0.00007 0.00026 -0.00198 -0.00172 3.05651 D5 -0.15165 0.00005 0.00053 -0.00064 -0.00011 -0.15176 D6 -0.84339 0.00004 0.00038 -0.00453 -0.00415 -0.84754 D7 2.25127 0.00006 0.00042 -0.00347 -0.00305 2.24822 D8 2.36529 -0.00007 0.00011 -0.00582 -0.00571 2.35958 D9 -0.82324 -0.00005 0.00016 -0.00475 -0.00460 -0.82784 D10 3.06347 0.00005 0.00004 0.00140 0.00144 3.06490 D11 -0.15203 0.00007 0.00000 0.00177 0.00177 -0.15026 D12 -0.03114 0.00002 0.00000 0.00032 0.00032 -0.03082 D13 3.03655 0.00004 -0.00004 0.00070 0.00066 3.03721 D14 -3.07844 -0.00003 -0.00003 -0.00088 -0.00091 -3.07935 D15 0.05723 -0.00003 -0.00006 -0.00105 -0.00111 0.05613 D16 0.01899 -0.00001 0.00002 0.00011 0.00013 0.01912 D17 -3.12852 -0.00001 -0.00001 -0.00006 -0.00007 -3.12859 D18 0.02029 -0.00002 0.00000 -0.00037 -0.00037 0.01992 D19 -3.13909 -0.00001 -0.00001 -0.00026 -0.00027 -3.13936 D20 -3.04933 -0.00003 0.00004 -0.00073 -0.00070 -3.05003 D21 0.07447 -0.00002 0.00003 -0.00062 -0.00059 0.07388 D22 -0.57045 0.00000 -0.00038 0.00396 0.00358 -0.56687 D23 2.60634 0.00008 -0.00034 0.00465 0.00431 2.61065 D24 2.50084 0.00002 -0.00042 0.00432 0.00390 2.50474 D25 -0.60555 0.00010 -0.00038 0.00501 0.00463 -0.60092 D26 0.00293 0.00000 -0.00002 -0.00001 -0.00003 0.00290 D27 3.13090 0.00000 -0.00004 0.00011 0.00008 3.13098 D28 -3.12036 -0.00001 -0.00001 -0.00013 -0.00014 -3.12050 D29 0.00761 -0.00001 -0.00002 -0.00001 -0.00004 0.00758 D30 -0.01438 0.00002 0.00004 0.00043 0.00047 -0.01391 D31 3.12932 0.00001 0.00004 0.00014 0.00018 3.12949 D32 3.14093 0.00001 0.00005 0.00031 0.00036 3.14129 D33 0.00144 0.00000 0.00005 0.00002 0.00007 0.00151 D34 0.00313 -0.00001 -0.00004 -0.00048 -0.00052 0.00261 D35 -3.13239 -0.00001 -0.00001 -0.00031 -0.00032 -3.13271 D36 -3.14056 0.00000 -0.00004 -0.00019 -0.00023 -3.14079 D37 0.00711 0.00000 -0.00001 -0.00002 -0.00003 0.00708 Item Value Threshold Converged? Maximum Force 0.000409 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.009961 0.001800 NO RMS Displacement 0.002275 0.001200 NO Predicted change in Energy=-1.266564D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011040 -0.010364 0.013958 2 8 0 0.000900 -0.039225 1.444039 3 6 0 1.212417 0.011053 1.995275 4 6 0 1.133056 0.094861 3.488960 5 6 0 0.316744 0.986793 4.171902 6 6 0 0.201109 0.977994 5.548521 7 6 0 0.945661 0.059608 6.274643 8 6 0 1.789348 -0.825317 5.617681 9 6 0 1.880529 -0.807884 4.232545 10 1 0 2.528341 -1.497906 3.706945 11 1 0 2.378619 -1.534224 6.184879 12 1 0 0.873667 0.046628 7.354286 13 1 0 -0.451126 1.694280 6.028891 14 7 0 -0.394192 2.049055 3.439017 15 8 0 0.154637 2.507048 2.460181 16 8 0 -1.458356 2.416688 3.887059 17 8 0 2.244477 -0.072766 1.392223 18 1 0 -1.056665 -0.066118 -0.271852 19 1 0 0.435840 0.919889 -0.335090 20 1 0 0.547540 -0.855636 -0.384415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430422 0.000000 3 C 2.328716 1.331976 0.000000 4 C 3.660009 2.341251 1.498138 0.000000 5 C 4.288387 2.931502 2.547941 1.388639 0.000000 6 C 5.626121 4.233390 3.818805 2.426982 1.381495 7 C 6.333747 4.923116 4.287949 2.792202 2.382588 8 C 5.941990 4.608228 3.762205 2.410166 2.746375 9 C 4.691539 3.449580 2.474350 1.388014 2.381169 10 H 4.722222 3.692756 2.634090 2.128672 3.358731 11 H 6.790647 5.510366 4.615267 3.387230 3.828698 12 H 7.393671 5.974957 5.369825 3.874320 3.364765 13 H 6.267288 4.922421 4.676610 3.393968 2.130392 14 N 4.014852 2.914952 2.969686 2.480696 1.473415 15 O 3.514088 2.745849 2.750459 2.798989 2.295092 16 O 4.794395 3.758894 4.061890 3.502111 2.297111 17 O 2.644024 2.244426 1.198268 2.379005 3.544776 18 H 1.085417 2.015801 3.208513 4.354825 4.768839 19 H 1.089452 2.067455 2.619094 3.973680 4.509062 20 H 1.088668 2.075714 2.618423 4.031043 4.920146 6 7 8 9 10 6 C 0.000000 7 C 1.387460 0.000000 8 C 2.404000 1.387984 0.000000 9 C 2.782374 2.407631 1.388243 0.000000 10 H 3.864905 3.394672 2.156246 1.082611 0.000000 11 H 3.384928 2.145163 1.082360 2.141792 2.482719 12 H 2.140226 1.082119 2.148153 3.389577 4.292625 13 H 1.081310 2.164154 3.396643 3.863198 4.945575 14 N 2.439583 3.714012 4.216211 3.737130 4.603685 15 O 3.446449 4.600631 4.873063 4.136273 4.819601 16 O 2.753928 4.127430 4.904409 4.654608 5.590192 17 O 4.749133 5.053956 4.316013 2.956398 2.733046 18 H 6.045569 6.847023 6.585042 5.428344 5.543746 19 H 5.888578 6.684951 6.349267 5.092701 5.153866 20 H 6.219481 6.733441 6.129287 4.805774 4.590785 11 12 13 14 15 11 H 0.000000 12 H 2.476184 0.000000 13 H 4.295931 2.495297 0.000000 14 N 5.297936 4.576736 2.614680 0.000000 15 O 5.928858 5.524757 3.709883 1.212061 0.000000 16 O 5.967584 4.803871 2.474637 1.211751 2.155433 17 O 5.012326 6.118789 5.646895 3.956522 3.487608 18 H 7.459618 7.867458 6.570010 4.322427 3.943658 19 H 7.232361 7.751179 6.471989 4.025897 3.226715 20 H 6.853391 7.797945 6.973514 4.893130 4.421962 16 17 18 19 20 16 O 0.000000 17 O 5.112002 0.000000 18 H 4.860270 3.696855 0.000000 19 H 4.863633 2.690750 1.789911 0.000000 20 H 5.742579 2.578551 1.791503 1.779718 0.000000 Stoichiometry C8H7NO4 Framework group C1[X(C8H7NO4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.287581 -0.273872 -0.674418 2 8 0 1.861124 -0.204474 -0.755117 3 6 0 1.212617 -0.928895 0.155275 4 6 0 -0.267515 -0.710560 0.078088 5 6 0 -0.863467 0.542665 0.027247 6 6 0 -2.225719 0.707622 -0.132714 7 6 0 -3.028313 -0.420581 -0.222406 8 6 0 -2.460377 -1.684851 -0.147763 9 6 0 -1.087452 -1.827790 0.000098 10 1 0 -0.630487 -2.807888 0.051453 11 1 0 -3.087784 -2.564861 -0.206469 12 1 0 -4.098351 -0.308103 -0.337940 13 1 0 -2.636750 1.707152 -0.167709 14 7 0 -0.054173 1.755776 0.237860 15 8 0 0.884458 1.668087 0.999683 16 8 0 -0.405562 2.764434 -0.334395 17 8 0 1.726521 -1.714859 0.899594 18 1 0 3.657793 0.355245 -1.477714 19 1 0 3.616130 0.102415 0.293761 20 1 0 3.622201 -1.302323 -0.798975 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1736766 0.7701281 0.5127159 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 419 symmetry adapted cartesian basis functions of A symmetry. There are 393 symmetry adapted basis functions of A symmetry. 393 basis functions, 602 primitive gaussians, 419 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 796.3416251724 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 on. One-electron integrals computed using PRISM. NBasis= 393 RedAO= T EigKep= 1.07D-06 NBF= 393 NBsUse= 393 1.00D-06 EigRej= -1.00D+00 NBFU= 393 Initial guess from the checkpoint file: "/scratch/webmo-13362/124364/Gau-4310.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000183 -0.000121 -0.000173 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -664.562169306 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000325 0.000029269 -0.000042060 2 8 -0.000068818 -0.000065422 0.000020530 3 6 0.000153363 0.000078180 -0.000005272 4 6 -0.000004366 -0.000013325 -0.000015378 5 6 0.000027192 0.000045694 -0.000008388 6 6 0.000004808 -0.000029085 -0.000034760 7 6 -0.000001796 -0.000014541 -0.000009966 8 6 -0.000006106 0.000006182 0.000007819 9 6 -0.000060529 0.000026469 -0.000016332 10 1 0.000010508 -0.000019228 0.000007575 11 1 0.000001699 -0.000018138 -0.000011000 12 1 0.000001555 -0.000000843 0.000001441 13 1 0.000003438 0.000003709 0.000006364 14 7 0.000050300 -0.000158257 0.000085322 15 8 -0.000032072 0.000050456 -0.000029217 16 8 0.000009866 0.000049180 -0.000019507 17 8 -0.000079616 0.000012580 0.000054322 18 1 -0.000008359 0.000009940 -0.000004470 19 1 0.000008489 0.000002093 0.000011793 20 1 -0.000009881 0.000005087 0.000001184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158257 RMS 0.000041919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096412 RMS 0.000023356 Search for a local minimum. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 4 3 5 6 7 8 9 DE= -1.72D-06 DEPred=-1.27D-06 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-02 DXNew= 1.5491D-01 3.9364D-02 Trust test= 1.36D+00 RLast= 1.31D-02 DXMaxT set to 9.21D-02 ITU= 1 1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00329 0.01164 0.01285 0.01815 0.01867 Eigenvalues --- 0.02226 0.02237 0.02243 0.02248 0.02266 Eigenvalues --- 0.02285 0.02366 0.03773 0.06924 0.10315 Eigenvalues --- 0.10681 0.12610 0.15849 0.15897 0.15998 Eigenvalues --- 0.15999 0.16016 0.16061 0.16139 0.22000 Eigenvalues --- 0.22301 0.24133 0.24427 0.24843 0.25006 Eigenvalues --- 0.25086 0.25420 0.27822 0.32195 0.34403 Eigenvalues --- 0.34994 0.35004 0.35376 0.35765 0.35789 Eigenvalues --- 0.35873 0.36180 0.38396 0.41175 0.43271 Eigenvalues --- 0.45825 0.47157 0.47811 0.48574 0.53758 Eigenvalues --- 0.58937 0.94677 0.97215 1.07146 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.41197945D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.47584 -0.31696 -0.04021 -0.06771 -0.05095 Iteration 1 RMS(Cart)= 0.00341952 RMS(Int)= 0.00000904 Iteration 2 RMS(Cart)= 0.00000975 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70311 0.00003 -0.00014 0.00013 -0.00001 2.70309 R2 2.05114 0.00001 0.00000 0.00003 0.00003 2.05117 R3 2.05877 0.00000 0.00003 -0.00003 0.00000 2.05877 R4 2.05728 0.00000 0.00002 -0.00001 0.00001 2.05729 R5 2.51707 0.00007 0.00013 0.00017 0.00030 2.51737 R6 2.83107 -0.00004 0.00022 -0.00022 0.00000 2.83107 R7 2.26440 -0.00010 0.00002 -0.00014 -0.00012 2.26428 R8 2.62415 -0.00005 0.00020 -0.00018 0.00002 2.62416 R9 2.62297 -0.00003 -0.00011 -0.00007 -0.00019 2.62278 R10 2.61065 -0.00003 -0.00003 -0.00011 -0.00014 2.61051 R11 2.78435 -0.00007 0.00052 -0.00035 0.00017 2.78452 R12 2.62192 -0.00002 0.00011 -0.00006 0.00005 2.62196 R13 2.04338 0.00001 -0.00006 0.00003 -0.00003 2.04335 R14 2.62291 -0.00002 -0.00005 -0.00004 -0.00009 2.62282 R15 2.04491 0.00000 -0.00003 0.00001 -0.00002 2.04489 R16 2.62340 0.00000 0.00014 -0.00002 0.00012 2.62351 R17 2.04536 0.00000 -0.00003 0.00002 -0.00001 2.04536 R18 2.04584 0.00001 -0.00006 0.00005 0.00000 2.04583 R19 2.29046 0.00003 0.00016 0.00004 0.00020 2.29067 R20 2.28988 0.00000 0.00002 0.00001 0.00003 2.28991 A1 1.84446 0.00001 0.00000 0.00007 0.00007 1.84453 A2 1.91146 -0.00001 0.00005 -0.00013 -0.00008 1.91138 A3 1.92399 0.00000 0.00018 -0.00010 0.00008 1.92407 A4 1.93333 0.00001 -0.00003 0.00011 0.00008 1.93341 A5 1.93696 0.00000 -0.00015 0.00001 -0.00014 1.93682 A6 1.91269 0.00000 -0.00004 0.00003 -0.00001 1.91268 A7 2.00488 -0.00001 -0.00013 -0.00009 -0.00022 2.00466 A8 1.94609 -0.00002 -0.00036 -0.00007 -0.00044 1.94565 A9 2.18033 0.00002 0.00005 0.00007 0.00012 2.18044 A10 2.15473 0.00000 0.00036 -0.00003 0.00032 2.15506 A11 2.16207 -0.00002 -0.00041 -0.00004 -0.00045 2.16162 A12 2.05920 0.00003 0.00038 0.00013 0.00050 2.05970 A13 2.06105 -0.00001 0.00005 -0.00008 -0.00003 2.06102 A14 2.13552 0.00001 0.00001 0.00007 0.00007 2.13560 A15 2.09681 0.00000 -0.00010 0.00000 -0.00010 2.09671 A16 2.04863 -0.00001 0.00011 -0.00003 0.00008 2.04871 A17 2.07236 0.00001 -0.00006 0.00005 -0.00001 2.07235 A18 2.08168 0.00000 0.00011 -0.00003 0.00008 2.08176 A19 2.12900 0.00000 -0.00005 -0.00002 -0.00007 2.12893 A20 2.09497 -0.00001 0.00003 -0.00007 -0.00004 2.09492 A21 2.08793 0.00000 0.00001 -0.00002 -0.00001 2.08791 A22 2.10022 0.00001 -0.00004 0.00010 0.00005 2.10027 A23 2.09923 -0.00001 0.00005 -0.00003 0.00002 2.09925 A24 2.09494 0.00001 -0.00012 0.00013 0.00000 2.09495 A25 2.08901 -0.00001 0.00008 -0.00010 -0.00002 2.08899 A26 2.10286 0.00001 -0.00007 0.00007 0.00000 2.10287 A27 2.06768 0.00002 0.00019 0.00014 0.00033 2.06801 A28 2.11263 -0.00003 -0.00012 -0.00021 -0.00033 2.11229 A29 2.04388 0.00006 -0.00002 0.00033 0.00031 2.04419 A30 2.04717 0.00003 -0.00008 0.00019 0.00011 2.04728 A31 2.19151 -0.00008 0.00009 -0.00052 -0.00043 2.19108 D1 3.13352 0.00001 0.00152 0.00124 0.00276 3.13628 D2 -1.06641 0.00002 0.00151 0.00135 0.00285 -1.06355 D3 1.03933 0.00001 0.00160 0.00124 0.00284 1.04217 D4 3.05651 0.00000 -0.00173 -0.00008 -0.00181 3.05470 D5 -0.15176 -0.00002 -0.00118 -0.00056 -0.00174 -0.15350 D6 -0.84754 -0.00004 -0.00341 -0.00419 -0.00760 -0.85514 D7 2.24822 -0.00003 -0.00294 -0.00406 -0.00700 2.24122 D8 2.35958 -0.00001 -0.00394 -0.00373 -0.00766 2.35192 D9 -0.82784 -0.00001 -0.00347 -0.00359 -0.00706 -0.83490 D10 3.06490 0.00001 0.00063 0.00037 0.00099 3.06590 D11 -0.15026 0.00001 0.00097 0.00086 0.00183 -0.14842 D12 -0.03082 0.00000 0.00015 0.00023 0.00038 -0.03044 D13 3.03721 0.00001 0.00049 0.00073 0.00122 3.03843 D14 -3.07935 0.00000 -0.00042 -0.00028 -0.00070 -3.08004 D15 0.05613 0.00000 -0.00044 -0.00021 -0.00066 0.05547 D16 0.01912 0.00000 0.00001 -0.00015 -0.00014 0.01898 D17 -3.12859 0.00000 -0.00001 -0.00009 -0.00010 -3.12869 D18 0.01992 0.00000 -0.00017 -0.00010 -0.00027 0.01965 D19 -3.13936 0.00000 -0.00007 -0.00016 -0.00023 -3.13959 D20 -3.05003 -0.00001 -0.00050 -0.00058 -0.00108 -3.05111 D21 0.07388 -0.00001 -0.00039 -0.00065 -0.00104 0.07284 D22 -0.56687 0.00000 0.00238 0.00228 0.00466 -0.56220 D23 2.61065 0.00002 0.00274 0.00212 0.00486 2.61551 D24 2.50474 0.00001 0.00270 0.00276 0.00547 2.51021 D25 -0.60092 0.00003 0.00306 0.00260 0.00566 -0.59526 D26 0.00290 0.00000 0.00003 -0.00011 -0.00008 0.00282 D27 3.13098 0.00000 0.00016 -0.00018 -0.00002 3.13096 D28 -3.12050 0.00000 -0.00008 -0.00004 -0.00012 -3.12062 D29 0.00758 0.00000 0.00005 -0.00011 -0.00006 0.00752 D30 -0.01391 0.00000 0.00013 0.00018 0.00031 -0.01360 D31 3.12949 0.00000 0.00001 0.00019 0.00020 3.12970 D32 3.14129 0.00000 0.00000 0.00025 0.00025 3.14154 D33 0.00151 0.00000 -0.00012 0.00026 0.00014 0.00165 D34 0.00261 0.00000 -0.00015 -0.00005 -0.00020 0.00241 D35 -3.13271 0.00000 -0.00013 -0.00011 -0.00024 -3.13295 D36 -3.14079 0.00000 -0.00003 -0.00005 -0.00009 -3.14088 D37 0.00708 0.00000 -0.00001 -0.00012 -0.00013 0.00695 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.017093 0.001800 NO RMS Displacement 0.003420 0.001200 NO Predicted change in Energy=-6.642330D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011003 -0.012236 0.014330 2 8 0 0.001558 -0.044489 1.444327 3 6 0 1.213116 0.013025 1.995153 4 6 0 1.133216 0.095161 3.488901 5 6 0 0.317504 0.987526 4.172013 6 6 0 0.201675 0.978519 5.548541 7 6 0 0.945208 0.059179 6.274547 8 6 0 1.787958 -0.826454 5.617441 9 6 0 1.879524 -0.808567 4.232275 10 1 0 2.526905 -1.499155 3.706890 11 1 0 2.376309 -1.536243 6.184486 12 1 0 0.873067 0.046028 7.354168 13 1 0 -0.449890 1.695289 6.029059 14 7 0 -0.393386 2.049878 3.439035 15 8 0 0.152747 2.504176 2.456841 16 8 0 -1.454807 2.421737 3.890135 17 8 0 2.245443 -0.063721 1.391740 18 1 0 -1.056475 -0.071798 -0.271343 19 1 0 0.431850 0.920754 -0.332541 20 1 0 0.550987 -0.854153 -0.386352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430416 0.000000 3 C 2.328683 1.332137 0.000000 4 C 3.659702 2.341033 1.498137 0.000000 5 C 4.288796 2.933453 2.547645 1.388648 0.000000 6 C 5.626218 4.234521 3.818608 2.426975 1.381422 7 C 6.333226 4.922626 4.288020 2.792214 2.382538 8 C 5.940881 4.606253 3.762465 2.410133 2.746274 9 C 4.690341 3.447205 2.474637 1.387914 2.381069 10 H 4.720901 3.689528 2.634914 2.128786 3.358775 11 H 6.789159 5.507620 4.615600 3.387172 3.828594 12 H 7.393118 5.974440 5.369894 3.874322 3.364696 13 H 6.267793 4.924470 4.676324 3.393971 2.130362 14 N 4.015861 2.919112 2.968908 2.480709 1.473504 15 O 3.510699 2.746587 2.746521 2.798182 2.295471 16 O 4.799026 3.766331 4.063332 3.503113 2.297281 17 O 2.644137 2.244583 1.198206 2.379156 3.542879 18 H 1.085434 2.015863 3.208620 4.354545 4.770053 19 H 1.089453 2.067391 2.617729 3.972020 4.506500 20 H 1.088671 2.075768 2.619538 4.032094 4.921889 6 7 8 9 10 6 C 0.000000 7 C 1.387484 0.000000 8 C 2.403949 1.387934 0.000000 9 C 2.782339 2.407655 1.388304 0.000000 10 H 3.864872 3.394558 2.156101 1.082609 0.000000 11 H 3.384891 2.145118 1.082357 2.141830 2.482445 12 H 2.140232 1.082108 2.148131 3.389616 4.292481 13 H 1.081293 2.164121 3.396555 3.863146 4.945528 14 N 2.439657 3.714141 4.216278 3.737119 4.603854 15 O 3.447990 4.602269 4.874054 4.136205 4.819326 16 O 2.752657 4.126400 4.904065 4.655071 5.591153 17 O 4.747868 5.054455 4.318288 2.959280 2.738542 18 H 6.046252 6.846354 6.583166 5.426370 5.541146 19 H 5.885869 6.682773 6.347760 5.091548 5.153855 20 H 6.221227 6.734772 6.129959 4.806122 4.590742 11 12 13 14 15 11 H 0.000000 12 H 2.476181 0.000000 13 H 4.295854 2.495234 0.000000 14 N 5.298016 4.576853 2.614795 0.000000 15 O 5.929971 5.526768 3.711902 1.212169 0.000000 16 O 5.967169 4.802345 2.472364 1.211769 2.155308 17 O 5.015562 6.119314 5.644792 3.952485 3.479643 18 H 7.456965 7.866729 6.571576 4.325287 3.942189 19 H 7.231141 7.748891 6.468951 4.022527 3.219593 20 H 6.853682 7.799340 6.975594 4.894775 4.418226 16 17 18 19 20 16 O 0.000000 17 O 5.109924 0.000000 18 H 4.867677 3.697103 0.000000 19 H 4.862449 2.689136 1.789977 0.000000 20 H 5.748305 2.580228 1.791435 1.779715 0.000000 Stoichiometry C8H7NO4 Framework group C1[X(C8H7NO4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.287130 -0.274253 -0.676674 2 8 0 1.860589 -0.208597 -0.758895 3 6 0 1.213192 -0.927327 0.157016 4 6 0 -0.267119 -0.710695 0.078479 5 6 0 -0.863933 0.542127 0.027582 6 6 0 -2.226201 0.706237 -0.132480 7 6 0 -3.028055 -0.422490 -0.222563 8 6 0 -2.459251 -1.686336 -0.148286 9 6 0 -1.086214 -1.828383 -0.000031 10 1 0 -0.628927 -2.808333 0.051231 11 1 0 -3.086009 -2.566773 -0.207480 12 1 0 -4.098145 -0.310676 -0.338169 13 1 0 -2.637944 1.705461 -0.167300 14 7 0 -0.055123 1.755835 0.237233 15 8 0 0.887216 1.667965 0.994616 16 8 0 -0.410344 2.765457 -0.330979 17 8 0 1.728130 -1.707395 0.906703 18 1 0 3.656625 0.351525 -1.482926 19 1 0 3.613911 0.107761 0.289860 20 1 0 3.624331 -1.302523 -0.795670 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1739340 0.7698615 0.5128014 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 419 symmetry adapted cartesian basis functions of A symmetry. There are 393 symmetry adapted basis functions of A symmetry. 393 basis functions, 602 primitive gaussians, 419 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 796.3433794600 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 on. One-electron integrals computed using PRISM. NBasis= 393 RedAO= T EigKep= 1.06D-06 NBF= 393 NBsUse= 393 1.00D-06 EigRej= -1.00D+00 NBFU= 393 Initial guess from the checkpoint file: "/scratch/webmo-13362/124364/Gau-4310.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000406 -0.000133 -0.000278 Ang= 0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -664.562170237 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004720 0.000008645 -0.000054531 2 8 0.000015253 -0.000012256 0.000045105 3 6 0.000047660 0.000015062 -0.000053607 4 6 -0.000025847 0.000044969 -0.000016374 5 6 -0.000034068 0.000069285 -0.000101459 6 6 0.000027851 -0.000049421 0.000048848 7 6 -0.000027060 0.000017663 -0.000016701 8 6 0.000002558 0.000000233 -0.000026718 9 6 -0.000008766 -0.000020171 0.000042412 10 1 0.000011296 -0.000011867 -0.000008954 11 1 0.000006912 -0.000019750 -0.000011986 12 1 0.000001182 -0.000004932 0.000006584 13 1 -0.000005132 0.000006200 0.000000036 14 7 0.000089583 -0.000019871 0.000034584 15 8 -0.000049163 -0.000035396 0.000056309 16 8 0.000022326 -0.000018118 -0.000012161 17 8 -0.000068200 0.000003264 0.000054554 18 1 -0.000001435 0.000009470 0.000006665 19 1 0.000001570 0.000008184 0.000005437 20 1 -0.000001799 0.000008808 0.000001958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101459 RMS 0.000033281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115022 RMS 0.000021172 Search for a local minimum. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 4 3 5 6 7 8 9 10 DE= -9.30D-07 DEPred=-6.64D-07 R= 1.40D+00 Trust test= 1.40D+00 RLast= 1.91D-02 DXMaxT set to 9.21D-02 ITU= 0 1 1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00266 0.01173 0.01282 0.01815 0.01873 Eigenvalues --- 0.02226 0.02237 0.02244 0.02249 0.02266 Eigenvalues --- 0.02285 0.02391 0.03756 0.06629 0.10309 Eigenvalues --- 0.10681 0.12810 0.15817 0.15945 0.15999 Eigenvalues --- 0.16004 0.16022 0.16059 0.16151 0.21992 Eigenvalues --- 0.22285 0.24399 0.24459 0.24866 0.25033 Eigenvalues --- 0.25117 0.25318 0.28577 0.32092 0.34724 Eigenvalues --- 0.35004 0.35083 0.35374 0.35765 0.35789 Eigenvalues --- 0.35877 0.36150 0.38455 0.41743 0.43272 Eigenvalues --- 0.45728 0.47470 0.47836 0.48739 0.53448 Eigenvalues --- 0.59358 0.93620 0.97705 1.06174 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-5.82881996D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25064 -0.33908 0.06905 0.01001 0.00938 Iteration 1 RMS(Cart)= 0.00100387 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70309 0.00004 -0.00001 0.00011 0.00010 2.70319 R2 2.05117 0.00000 0.00001 -0.00002 -0.00001 2.05117 R3 2.05877 0.00000 0.00000 -0.00001 0.00000 2.05877 R4 2.05729 0.00000 0.00000 0.00000 0.00000 2.05729 R5 2.51737 -0.00002 0.00003 0.00000 0.00002 2.51740 R6 2.83107 -0.00001 -0.00003 0.00002 0.00000 2.83107 R7 2.26428 -0.00009 -0.00006 -0.00003 -0.00009 2.26419 R8 2.62416 -0.00003 -0.00004 0.00001 -0.00003 2.62413 R9 2.62278 0.00003 -0.00005 0.00009 0.00005 2.62282 R10 2.61051 0.00003 -0.00004 0.00011 0.00007 2.61058 R11 2.78452 -0.00012 -0.00003 -0.00027 -0.00031 2.78421 R12 2.62196 -0.00003 0.00000 -0.00007 -0.00007 2.62190 R13 2.04335 0.00001 0.00001 0.00001 0.00002 2.04337 R14 2.62282 0.00001 -0.00002 0.00004 0.00002 2.62283 R15 2.04489 0.00001 0.00001 0.00001 0.00001 2.04490 R16 2.62351 -0.00003 0.00001 -0.00004 -0.00004 2.62348 R17 2.04536 0.00001 0.00001 0.00001 0.00002 2.04538 R18 2.04583 0.00002 0.00002 0.00002 0.00004 2.04587 R19 2.29067 -0.00008 -0.00002 -0.00001 -0.00003 2.29064 R20 2.28991 -0.00003 -0.00005 0.00005 0.00000 2.28991 A1 1.84453 -0.00001 0.00004 -0.00011 -0.00007 1.84447 A2 1.91138 0.00000 -0.00004 0.00001 -0.00002 1.91136 A3 1.92407 0.00000 0.00001 -0.00002 -0.00001 1.92405 A4 1.93341 0.00001 0.00002 0.00004 0.00006 1.93347 A5 1.93682 0.00001 -0.00002 0.00004 0.00002 1.93684 A6 1.91268 0.00000 0.00000 0.00003 0.00002 1.91270 A7 2.00466 0.00000 -0.00002 -0.00004 -0.00005 2.00461 A8 1.94565 0.00001 -0.00007 0.00002 -0.00005 1.94561 A9 2.18044 0.00001 0.00004 0.00001 0.00005 2.18049 A10 2.15506 -0.00002 0.00002 -0.00003 -0.00001 2.15505 A11 2.16162 0.00002 -0.00011 0.00016 0.00005 2.16167 A12 2.05970 -0.00002 0.00011 -0.00011 -0.00001 2.05969 A13 2.06102 -0.00001 0.00000 -0.00005 -0.00005 2.06097 A14 2.13560 -0.00001 0.00003 -0.00004 -0.00002 2.13558 A15 2.09671 0.00001 -0.00005 0.00010 0.00005 2.09675 A16 2.04871 -0.00001 0.00003 -0.00004 -0.00001 2.04870 A17 2.07235 0.00001 -0.00002 0.00008 0.00006 2.07240 A18 2.08176 -0.00001 0.00001 -0.00009 -0.00008 2.08169 A19 2.12893 0.00000 0.00001 0.00001 0.00002 2.12895 A20 2.09492 -0.00001 0.00000 -0.00004 -0.00004 2.09488 A21 2.08791 0.00000 -0.00001 0.00000 0.00000 2.08791 A22 2.10027 0.00001 0.00001 0.00004 0.00004 2.10031 A23 2.09925 0.00000 0.00001 0.00000 0.00001 2.09926 A24 2.09495 0.00001 0.00001 0.00008 0.00009 2.09503 A25 2.08899 -0.00001 -0.00001 -0.00008 -0.00010 2.08889 A26 2.10287 0.00001 -0.00001 0.00006 0.00004 2.10291 A27 2.06801 0.00000 0.00006 0.00000 0.00006 2.06807 A28 2.11229 -0.00001 -0.00005 -0.00006 -0.00010 2.11219 A29 2.04419 0.00001 0.00007 0.00002 0.00009 2.04428 A30 2.04728 -0.00001 0.00004 -0.00009 -0.00005 2.04723 A31 2.19108 -0.00001 -0.00011 0.00008 -0.00003 2.19105 D1 3.13628 0.00000 0.00051 0.00002 0.00053 3.13681 D2 -1.06355 0.00000 0.00053 0.00001 0.00054 -1.06301 D3 1.04217 0.00000 0.00051 0.00004 0.00055 1.04272 D4 3.05470 0.00001 -0.00030 0.00012 -0.00019 3.05451 D5 -0.15350 -0.00001 -0.00043 0.00009 -0.00035 -0.15385 D6 -0.85514 -0.00001 -0.00142 -0.00060 -0.00202 -0.85716 D7 2.24122 -0.00001 -0.00139 -0.00064 -0.00203 2.23919 D8 2.35192 0.00000 -0.00130 -0.00057 -0.00186 2.35005 D9 -0.83490 0.00000 -0.00126 -0.00061 -0.00188 -0.83678 D10 3.06590 0.00000 0.00009 0.00003 0.00012 3.06602 D11 -0.14842 0.00000 0.00025 0.00029 0.00054 -0.14789 D12 -0.03044 0.00000 0.00006 0.00007 0.00013 -0.03031 D13 3.03843 0.00000 0.00021 0.00033 0.00055 3.03897 D14 -3.08004 0.00000 -0.00007 -0.00002 -0.00008 -3.08013 D15 0.05547 0.00000 -0.00004 0.00004 -0.00001 0.05546 D16 0.01898 0.00000 -0.00004 -0.00005 -0.00009 0.01889 D17 -3.12869 0.00000 -0.00002 0.00000 -0.00001 -3.12871 D18 0.01965 0.00000 -0.00003 -0.00004 -0.00007 0.01959 D19 -3.13959 0.00000 -0.00004 0.00002 -0.00002 -3.13962 D20 -3.05111 0.00000 -0.00018 -0.00030 -0.00048 -3.05158 D21 0.07284 0.00000 -0.00019 -0.00024 -0.00043 0.07240 D22 -0.56220 0.00002 0.00089 0.00059 0.00148 -0.56073 D23 2.61551 -0.00001 0.00085 0.00028 0.00113 2.61664 D24 2.51021 0.00002 0.00104 0.00083 0.00187 2.51208 D25 -0.59526 -0.00001 0.00100 0.00053 0.00152 -0.59373 D26 0.00282 0.00000 -0.00002 -0.00002 -0.00003 0.00279 D27 3.13096 0.00000 -0.00002 -0.00002 -0.00004 3.13092 D28 -3.12062 0.00000 0.00000 -0.00007 -0.00007 -3.12069 D29 0.00752 0.00000 -0.00001 -0.00008 -0.00009 0.00743 D30 -0.01360 0.00000 0.00003 0.00003 0.00007 -0.01354 D31 3.12970 0.00000 0.00003 0.00006 0.00009 3.12979 D32 3.14154 0.00000 0.00004 0.00004 0.00008 -3.14157 D33 0.00165 0.00000 0.00003 0.00007 0.00011 0.00176 D34 0.00241 0.00000 0.00000 0.00000 0.00000 0.00241 D35 -3.13295 0.00000 -0.00003 -0.00005 -0.00008 -3.13303 D36 -3.14088 0.00000 0.00000 -0.00003 -0.00003 -3.14091 D37 0.00695 0.00000 -0.00002 -0.00009 -0.00011 0.00684 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.004506 0.001800 NO RMS Displacement 0.001004 0.001200 YES Predicted change in Energy=-7.772377D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010831 -0.012993 0.014240 2 8 0 0.001771 -0.045665 1.444280 3 6 0 1.213261 0.013772 1.995078 4 6 0 1.133205 0.095574 3.488836 5 6 0 0.317764 0.988031 4.172117 6 6 0 0.201925 0.978753 5.548678 7 6 0 0.945070 0.059026 6.274524 8 6 0 1.787477 -0.826806 5.617228 9 6 0 1.879101 -0.808632 4.232089 10 1 0 2.526314 -1.499371 3.706656 11 1 0 2.375538 -1.537033 6.184043 12 1 0 0.872911 0.045730 7.354149 13 1 0 -0.449433 1.695665 6.029286 14 7 0 -0.393161 2.050332 3.439424 15 8 0 0.151928 2.503546 2.456168 16 8 0 -1.453838 2.423090 3.891529 17 8 0 2.245679 -0.061336 1.391711 18 1 0 -1.056247 -0.073724 -0.271379 19 1 0 0.430924 0.920631 -0.332327 20 1 0 0.552148 -0.854133 -0.386685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430469 0.000000 3 C 2.328699 1.332148 0.000000 4 C 3.659703 2.341005 1.498136 0.000000 5 C 4.289285 2.934191 2.547664 1.388631 0.000000 6 C 5.626619 4.235042 3.818646 2.426981 1.381458 7 C 6.333253 4.922604 4.288080 2.792273 2.382578 8 C 5.940512 4.605695 3.762481 2.410168 2.746276 9 C 4.689897 3.446500 2.474653 1.387939 2.381043 10 H 4.720208 3.688485 2.634997 2.128860 3.358796 11 H 6.788515 5.506751 4.615551 3.387173 3.828607 12 H 7.393154 5.974429 5.369963 3.874389 3.364736 13 H 6.268387 4.925251 4.676339 3.393954 2.130356 14 N 4.016887 2.920579 2.968889 2.480587 1.473342 15 O 3.510338 2.746806 2.745542 2.797791 2.295380 16 O 4.801056 3.768631 4.063834 3.503182 2.297106 17 O 2.644164 2.244579 1.198158 2.379107 3.542413 18 H 1.085431 2.015855 3.208605 4.354489 4.770732 19 H 1.089453 2.067421 2.617490 3.971801 4.506369 20 H 1.088670 2.075805 2.619756 4.032274 4.922517 6 7 8 9 10 6 C 0.000000 7 C 1.387448 0.000000 8 C 2.403895 1.387943 0.000000 9 C 2.782278 2.407652 1.388285 0.000000 10 H 3.864832 3.394537 2.156040 1.082628 0.000000 11 H 3.384887 2.145188 1.082367 2.141762 2.482257 12 H 2.140206 1.082116 2.148172 3.389633 4.292468 13 H 1.081302 2.164109 3.396530 3.863094 4.945496 14 N 2.439541 3.714021 4.216151 3.737000 4.603817 15 O 3.448349 4.602673 4.874276 4.136127 4.819208 16 O 2.752055 4.125799 4.903670 4.654942 5.591197 17 O 4.747536 5.054497 4.318668 2.959827 2.739648 18 H 6.046798 6.846294 6.582521 5.425641 5.540033 19 H 5.885749 6.682603 6.347517 5.091312 5.153683 20 H 6.221789 6.734979 6.129743 4.805824 4.590109 11 12 13 14 15 11 H 0.000000 12 H 2.476323 0.000000 13 H 4.295899 2.495224 0.000000 14 N 5.297907 4.576728 2.614640 0.000000 15 O 5.930243 5.527287 3.712342 1.212154 0.000000 16 O 5.966767 4.801598 2.471433 1.211768 2.155277 17 O 5.016074 6.119365 5.644271 3.951677 3.477856 18 H 7.455930 7.866677 6.572468 4.326819 3.942273 19 H 7.230817 7.748724 6.468835 4.022617 3.218565 20 H 6.853143 7.799561 6.976340 4.895777 4.417691 16 17 18 19 20 16 O 0.000000 17 O 5.109588 0.000000 18 H 4.870520 3.697125 0.000000 19 H 4.863195 2.688848 1.790009 0.000000 20 H 5.750416 2.580555 1.791443 1.779729 0.000000 Stoichiometry C8H7NO4 Framework group C1[X(C8H7NO4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.287310 -0.274016 -0.677307 2 8 0 1.860687 -0.209241 -0.759723 3 6 0 1.213667 -0.926510 0.157616 4 6 0 -0.266729 -0.710588 0.078762 5 6 0 -0.864195 0.541905 0.027853 6 6 0 -2.226569 0.705282 -0.132369 7 6 0 -3.027829 -0.423806 -0.222685 8 6 0 -2.458342 -1.687360 -0.148516 9 6 0 -1.085271 -1.828689 -0.000062 10 1 0 -0.627563 -2.808464 0.051186 11 1 0 -3.084535 -2.568193 -0.207966 12 1 0 -4.097971 -0.312508 -0.338374 13 1 0 -2.638785 1.704322 -0.167161 14 7 0 -0.056104 1.755964 0.237104 15 8 0 0.887429 1.668424 0.993014 16 8 0 -0.412770 2.765571 -0.330228 17 8 0 1.728907 -1.705043 0.908613 18 1 0 3.656454 0.350801 -1.484461 19 1 0 3.613796 0.109567 0.288705 20 1 0 3.625058 -1.302276 -0.794811 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1739845 0.7697761 0.5128073 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 419 symmetry adapted cartesian basis functions of A symmetry. There are 393 symmetry adapted basis functions of A symmetry. 393 basis functions, 602 primitive gaussians, 419 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 796.3443008225 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 on. One-electron integrals computed using PRISM. NBasis= 393 RedAO= T EigKep= 1.06D-06 NBF= 393 NBsUse= 393 1.00D-06 EigRej= -1.00D+00 NBFU= 393 Initial guess from the checkpoint file: "/scratch/webmo-13362/124364/Gau-4310.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000134 -0.000027 -0.000206 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -664.562170518 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006254 0.000003396 -0.000020706 2 8 0.000020466 0.000006701 0.000020641 3 6 -0.000005890 -0.000002722 -0.000028780 4 6 -0.000019575 0.000027206 0.000009714 5 6 -0.000009430 0.000020417 -0.000045034 6 6 0.000021846 -0.000034917 0.000039894 7 6 -0.000018197 0.000015791 -0.000007209 8 6 0.000004590 -0.000009456 -0.000021433 9 6 0.000005520 -0.000017671 0.000021938 10 1 0.000001225 -0.000002372 -0.000007357 11 1 0.000001931 -0.000010738 -0.000006691 12 1 0.000002021 -0.000009394 0.000000833 13 1 0.000000342 -0.000001849 -0.000001059 14 7 0.000045763 -0.000020444 0.000000561 15 8 -0.000030829 -0.000004147 0.000033221 16 8 0.000002696 0.000008601 -0.000008724 17 8 -0.000012728 0.000003813 0.000014596 18 1 -0.000001483 0.000009133 0.000000912 19 1 -0.000000719 0.000008565 0.000004402 20 1 -0.000001296 0.000010089 0.000000282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045763 RMS 0.000016853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039691 RMS 0.000009007 Search for a local minimum. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 4 3 5 6 7 8 9 10 11 DE= -2.82D-07 DEPred=-7.77D-08 R= 3.62D+00 Trust test= 3.62D+00 RLast= 5.18D-03 DXMaxT set to 9.21D-02 ITU= 0 0 1 1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00253 0.01181 0.01277 0.01815 0.01870 Eigenvalues --- 0.02223 0.02233 0.02245 0.02250 0.02266 Eigenvalues --- 0.02284 0.02386 0.03706 0.06649 0.10314 Eigenvalues --- 0.10684 0.12509 0.15639 0.15944 0.15992 Eigenvalues --- 0.16002 0.16014 0.16029 0.16175 0.21930 Eigenvalues --- 0.22144 0.24358 0.24534 0.24751 0.25054 Eigenvalues --- 0.25095 0.25485 0.29600 0.31665 0.33090 Eigenvalues --- 0.34942 0.35019 0.35376 0.35763 0.35784 Eigenvalues --- 0.35803 0.35932 0.38224 0.41886 0.43275 Eigenvalues --- 0.45511 0.47096 0.47765 0.48712 0.53604 Eigenvalues --- 0.59233 0.91449 0.96973 1.04425 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.17675504D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.28685 -0.28313 -0.03246 0.02876 -0.00001 Iteration 1 RMS(Cart)= 0.00032165 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70319 0.00001 0.00003 0.00001 0.00005 2.70324 R2 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R3 2.05877 0.00000 0.00000 0.00000 0.00000 2.05876 R4 2.05729 0.00000 0.00000 -0.00001 -0.00001 2.05728 R5 2.51740 -0.00002 0.00000 -0.00003 -0.00003 2.51736 R6 2.83107 0.00000 0.00000 0.00002 0.00002 2.83109 R7 2.26419 -0.00002 -0.00003 0.00000 -0.00003 2.26416 R8 2.62413 -0.00002 -0.00001 -0.00003 -0.00004 2.62409 R9 2.62282 0.00002 0.00002 0.00003 0.00005 2.62287 R10 2.61058 0.00002 0.00002 0.00005 0.00007 2.61065 R11 2.78421 -0.00003 -0.00010 -0.00002 -0.00011 2.78410 R12 2.62190 -0.00002 -0.00002 -0.00004 -0.00006 2.62184 R13 2.04337 0.00000 0.00001 -0.00001 0.00000 2.04337 R14 2.62283 0.00001 0.00001 0.00002 0.00003 2.62286 R15 2.04490 0.00000 0.00001 0.00000 0.00000 2.04491 R16 2.62348 -0.00002 -0.00001 -0.00003 -0.00005 2.62343 R17 2.04538 0.00000 0.00001 0.00000 0.00001 2.04538 R18 2.04587 0.00000 0.00001 0.00000 0.00001 2.04588 R19 2.29064 -0.00004 -0.00002 -0.00002 -0.00004 2.29060 R20 2.28991 0.00000 -0.00001 0.00002 0.00001 2.28992 A1 1.84447 0.00000 -0.00002 0.00000 -0.00001 1.84445 A2 1.91136 0.00000 0.00000 -0.00003 -0.00004 1.91132 A3 1.92405 0.00000 0.00000 -0.00002 -0.00002 1.92403 A4 1.93347 0.00000 0.00001 0.00002 0.00003 1.93350 A5 1.93684 0.00000 0.00001 0.00002 0.00003 1.93687 A6 1.91270 0.00000 0.00000 0.00001 0.00001 1.91272 A7 2.00461 0.00001 0.00001 -0.00001 -0.00001 2.00460 A8 1.94561 0.00000 -0.00001 0.00000 0.00000 1.94560 A9 2.18049 0.00001 0.00002 0.00002 0.00003 2.18052 A10 2.15505 -0.00001 -0.00002 -0.00001 -0.00003 2.15501 A11 2.16167 0.00001 0.00002 0.00003 0.00005 2.16172 A12 2.05969 -0.00001 -0.00001 -0.00005 -0.00006 2.05963 A13 2.06097 0.00000 -0.00001 0.00002 0.00001 2.06098 A14 2.13558 -0.00001 -0.00001 -0.00005 -0.00006 2.13552 A15 2.09675 0.00000 0.00002 0.00000 0.00001 2.09676 A16 2.04870 0.00001 0.00000 0.00005 0.00005 2.04875 A17 2.07240 0.00001 0.00002 0.00004 0.00005 2.07246 A18 2.08169 -0.00001 -0.00002 -0.00005 -0.00007 2.08161 A19 2.12895 0.00000 0.00001 0.00001 0.00002 2.12897 A20 2.09488 0.00000 -0.00001 0.00000 -0.00002 2.09486 A21 2.08791 0.00000 0.00000 0.00001 0.00001 2.08792 A22 2.10031 0.00000 0.00001 -0.00001 0.00000 2.10032 A23 2.09926 0.00000 0.00000 -0.00001 -0.00001 2.09925 A24 2.09503 0.00000 0.00003 0.00002 0.00004 2.09508 A25 2.08889 0.00000 -0.00003 -0.00001 -0.00004 2.08886 A26 2.10291 0.00000 0.00001 0.00001 0.00002 2.10293 A27 2.06807 0.00000 0.00001 -0.00002 -0.00001 2.06806 A28 2.11219 0.00000 -0.00002 0.00001 -0.00001 2.11218 A29 2.04428 0.00001 0.00003 0.00005 0.00008 2.04435 A30 2.04723 0.00001 -0.00001 0.00006 0.00005 2.04728 A31 2.19105 -0.00002 -0.00001 -0.00011 -0.00012 2.19093 D1 3.13681 0.00000 0.00011 -0.00012 0.00000 3.13681 D2 -1.06301 0.00000 0.00012 -0.00011 0.00000 -1.06301 D3 1.04272 0.00000 0.00012 -0.00014 -0.00002 1.04270 D4 3.05451 0.00000 -0.00001 0.00003 0.00002 3.05453 D5 -0.15385 0.00000 -0.00010 0.00007 -0.00003 -0.15388 D6 -0.85716 0.00000 -0.00049 -0.00005 -0.00054 -0.85770 D7 2.23919 0.00000 -0.00052 -0.00001 -0.00053 2.23867 D8 2.35005 0.00000 -0.00040 -0.00009 -0.00049 2.34956 D9 -0.83678 0.00000 -0.00043 -0.00005 -0.00049 -0.83726 D10 3.06602 0.00000 0.00000 0.00006 0.00006 3.06608 D11 -0.14789 0.00000 0.00011 0.00006 0.00017 -0.14772 D12 -0.03031 0.00000 0.00003 0.00002 0.00005 -0.03025 D13 3.03897 0.00000 0.00014 0.00002 0.00016 3.03914 D14 -3.08013 0.00000 0.00000 -0.00003 -0.00003 -3.08016 D15 0.05546 0.00000 0.00003 -0.00002 0.00001 0.05547 D16 0.01889 0.00000 -0.00003 0.00001 -0.00002 0.01887 D17 -3.12871 0.00000 0.00000 0.00002 0.00002 -3.12869 D18 0.01959 0.00000 -0.00001 -0.00003 -0.00003 0.01955 D19 -3.13962 0.00000 0.00000 -0.00002 -0.00002 -3.13964 D20 -3.05158 0.00000 -0.00012 -0.00002 -0.00014 -3.05172 D21 0.07240 0.00000 -0.00011 -0.00002 -0.00013 0.07227 D22 -0.56073 0.00000 0.00034 0.00010 0.00044 -0.56028 D23 2.61664 0.00000 0.00022 0.00012 0.00034 2.61698 D24 2.51208 0.00000 0.00045 0.00010 0.00054 2.51263 D25 -0.59373 0.00000 0.00032 0.00012 0.00044 -0.59329 D26 0.00279 0.00000 -0.00001 -0.00001 -0.00002 0.00277 D27 3.13092 0.00000 -0.00002 0.00001 -0.00001 3.13091 D28 -3.12069 0.00000 -0.00002 -0.00001 -0.00003 -3.12072 D29 0.00743 0.00000 -0.00002 0.00001 -0.00002 0.00742 D30 -0.01354 0.00000 0.00001 0.00004 0.00005 -0.01349 D31 3.12979 0.00000 0.00002 0.00001 0.00003 3.12982 D32 -3.14157 0.00000 0.00001 0.00003 0.00004 -3.14153 D33 0.00176 0.00000 0.00003 -0.00001 0.00002 0.00178 D34 0.00241 0.00000 0.00001 -0.00004 -0.00003 0.00238 D35 -3.13303 0.00000 -0.00002 -0.00005 -0.00007 -3.13310 D36 -3.14091 0.00000 0.00000 -0.00001 -0.00001 -3.14092 D37 0.00684 0.00000 -0.00003 -0.00002 -0.00005 0.00679 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001283 0.001800 YES RMS Displacement 0.000322 0.001200 YES Predicted change in Energy=-1.306202D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4305 -DE/DX = 0.0 ! ! R2 R(1,18) 1.0854 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0895 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0887 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3321 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4981 -DE/DX = 0.0 ! ! R7 R(3,17) 1.1982 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3886 -DE/DX = 0.0 ! ! R9 R(4,9) 1.3879 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3815 -DE/DX = 0.0 ! ! R11 R(5,14) 1.4733 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3874 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0813 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3879 -DE/DX = 0.0 ! ! R15 R(7,12) 1.0821 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3883 -DE/DX = 0.0 ! ! R17 R(8,11) 1.0824 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0826 -DE/DX = 0.0 ! ! R19 R(14,15) 1.2122 -DE/DX = 0.0 ! ! R20 R(14,16) 1.2118 -DE/DX = 0.0 ! ! A1 A(2,1,18) 105.6801 -DE/DX = 0.0 ! ! A2 A(2,1,19) 109.5127 -DE/DX = 0.0 ! ! A3 A(2,1,20) 110.2402 -DE/DX = 0.0 ! ! A4 A(18,1,19) 110.7797 -DE/DX = 0.0 ! ! A5 A(18,1,20) 110.9729 -DE/DX = 0.0 ! ! A6 A(19,1,20) 109.5897 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.8557 -DE/DX = 0.0 ! ! A8 A(2,3,4) 111.4751 -DE/DX = 0.0 ! ! A9 A(2,3,17) 124.9329 -DE/DX = 0.0 ! ! A10 A(4,3,17) 123.4751 -DE/DX = 0.0 ! ! A11 A(3,4,5) 123.8546 -DE/DX = 0.0 ! ! A12 A(3,4,9) 118.0118 -DE/DX = 0.0 ! ! A13 A(5,4,9) 118.0849 -DE/DX = 0.0 ! ! A14 A(4,5,6) 122.3598 -DE/DX = 0.0 ! ! A15 A(4,5,14) 120.1351 -DE/DX = 0.0 ! ! A16 A(6,5,14) 117.3819 -DE/DX = 0.0 ! ! A17 A(5,6,7) 118.74 -DE/DX = 0.0 ! ! A18 A(5,6,13) 119.2719 -DE/DX = 0.0 ! ! A19 A(7,6,13) 121.9801 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.0278 -DE/DX = 0.0 ! ! A21 A(6,7,12) 119.6286 -DE/DX = 0.0 ! ! A22 A(8,7,12) 120.3391 -DE/DX = 0.0 ! ! A23 A(7,8,9) 120.2786 -DE/DX = 0.0 ! ! A24 A(7,8,11) 120.0366 -DE/DX = 0.0 ! ! A25 A(9,8,11) 119.6847 -DE/DX = 0.0 ! ! A26 A(4,9,8) 120.4878 -DE/DX = 0.0 ! ! A27 A(4,9,10) 118.4915 -DE/DX = 0.0 ! ! A28 A(8,9,10) 121.0198 -DE/DX = 0.0 ! ! A29 A(5,14,15) 117.1285 -DE/DX = 0.0 ! ! A30 A(5,14,16) 117.2978 -DE/DX = 0.0 ! ! A31 A(15,14,16) 125.538 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 179.726 -DE/DX = 0.0 ! ! D2 D(19,1,2,3) -60.906 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) 59.7437 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 175.0108 -DE/DX = 0.0 ! ! D5 D(1,2,3,17) -8.8148 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) -49.1118 -DE/DX = 0.0 ! ! D7 D(2,3,4,9) 128.2964 -DE/DX = 0.0 ! ! D8 D(17,3,4,5) 134.6481 -DE/DX = 0.0 ! ! D9 D(17,3,4,9) -47.9437 -DE/DX = 0.0 ! ! D10 D(3,4,5,6) 175.6698 -DE/DX = 0.0 ! ! D11 D(3,4,5,14) -8.4733 -DE/DX = 0.0 ! ! D12 D(9,4,5,6) -1.7366 -DE/DX = 0.0 ! ! D13 D(9,4,5,14) 174.1203 -DE/DX = 0.0 ! ! D14 D(3,4,9,8) -176.4782 -DE/DX = 0.0 ! ! D15 D(3,4,9,10) 3.1779 -DE/DX = 0.0 ! ! D16 D(5,4,9,8) 1.0822 -DE/DX = 0.0 ! ! D17 D(5,4,9,10) -179.2617 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 1.1222 -DE/DX = 0.0 ! ! D19 D(4,5,6,13) -179.8867 -DE/DX = 0.0 ! ! D20 D(14,5,6,7) -174.8427 -DE/DX = 0.0 ! ! D21 D(14,5,6,13) 4.1483 -DE/DX = 0.0 ! ! D22 D(4,5,14,15) -32.1273 -DE/DX = 0.0 ! ! D23 D(4,5,14,16) 149.9225 -DE/DX = 0.0 ! ! D24 D(6,5,14,15) 143.9318 -DE/DX = 0.0 ! ! D25 D(6,5,14,16) -34.0184 -DE/DX = 0.0 ! ! D26 D(5,6,7,8) 0.1598 -DE/DX = 0.0 ! ! D27 D(5,6,7,12) 179.3883 -DE/DX = 0.0 ! ! D28 D(13,6,7,8) -178.8026 -DE/DX = 0.0 ! ! D29 D(13,6,7,12) 0.4259 -DE/DX = 0.0 ! ! D30 D(6,7,8,9) -0.7755 -DE/DX = 0.0 ! ! D31 D(6,7,8,11) 179.3236 -DE/DX = 0.0 ! ! D32 D(12,7,8,9) -179.9985 -DE/DX = 0.0 ! ! D33 D(12,7,8,11) 0.1006 -DE/DX = 0.0 ! ! D34 D(7,8,9,4) 0.1379 -DE/DX = 0.0 ! ! D35 D(7,8,9,10) -179.5094 -DE/DX = 0.0 ! ! D36 D(11,8,9,4) -179.9609 -DE/DX = 0.0 ! ! D37 D(11,8,9,10) 0.3918 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010831 -0.012993 0.014240 2 8 0 0.001771 -0.045665 1.444280 3 6 0 1.213261 0.013772 1.995078 4 6 0 1.133205 0.095574 3.488836 5 6 0 0.317764 0.988031 4.172117 6 6 0 0.201925 0.978753 5.548678 7 6 0 0.945070 0.059026 6.274524 8 6 0 1.787477 -0.826806 5.617228 9 6 0 1.879101 -0.808632 4.232089 10 1 0 2.526314 -1.499371 3.706656 11 1 0 2.375538 -1.537033 6.184043 12 1 0 0.872911 0.045730 7.354149 13 1 0 -0.449433 1.695665 6.029286 14 7 0 -0.393161 2.050332 3.439424 15 8 0 0.151928 2.503546 2.456168 16 8 0 -1.453838 2.423090 3.891529 17 8 0 2.245679 -0.061336 1.391711 18 1 0 -1.056247 -0.073724 -0.271379 19 1 0 0.430924 0.920631 -0.332327 20 1 0 0.552148 -0.854133 -0.386685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430469 0.000000 3 C 2.328699 1.332148 0.000000 4 C 3.659703 2.341005 1.498136 0.000000 5 C 4.289285 2.934191 2.547664 1.388631 0.000000 6 C 5.626619 4.235042 3.818646 2.426981 1.381458 7 C 6.333253 4.922604 4.288080 2.792273 2.382578 8 C 5.940512 4.605695 3.762481 2.410168 2.746276 9 C 4.689897 3.446500 2.474653 1.387939 2.381043 10 H 4.720208 3.688485 2.634997 2.128860 3.358796 11 H 6.788515 5.506751 4.615551 3.387173 3.828607 12 H 7.393154 5.974429 5.369963 3.874389 3.364736 13 H 6.268387 4.925251 4.676339 3.393954 2.130356 14 N 4.016887 2.920579 2.968889 2.480587 1.473342 15 O 3.510338 2.746806 2.745542 2.797791 2.295380 16 O 4.801056 3.768631 4.063834 3.503182 2.297106 17 O 2.644164 2.244579 1.198158 2.379107 3.542413 18 H 1.085431 2.015855 3.208605 4.354489 4.770732 19 H 1.089453 2.067421 2.617490 3.971801 4.506369 20 H 1.088670 2.075805 2.619756 4.032274 4.922517 6 7 8 9 10 6 C 0.000000 7 C 1.387448 0.000000 8 C 2.403895 1.387943 0.000000 9 C 2.782278 2.407652 1.388285 0.000000 10 H 3.864832 3.394537 2.156040 1.082628 0.000000 11 H 3.384887 2.145188 1.082367 2.141762 2.482257 12 H 2.140206 1.082116 2.148172 3.389633 4.292468 13 H 1.081302 2.164109 3.396530 3.863094 4.945496 14 N 2.439541 3.714021 4.216151 3.737000 4.603817 15 O 3.448349 4.602673 4.874276 4.136127 4.819208 16 O 2.752055 4.125799 4.903670 4.654942 5.591197 17 O 4.747536 5.054497 4.318668 2.959827 2.739648 18 H 6.046798 6.846294 6.582521 5.425641 5.540033 19 H 5.885749 6.682603 6.347517 5.091312 5.153683 20 H 6.221789 6.734979 6.129743 4.805824 4.590109 11 12 13 14 15 11 H 0.000000 12 H 2.476323 0.000000 13 H 4.295899 2.495224 0.000000 14 N 5.297907 4.576728 2.614640 0.000000 15 O 5.930243 5.527287 3.712342 1.212154 0.000000 16 O 5.966767 4.801598 2.471433 1.211768 2.155277 17 O 5.016074 6.119365 5.644271 3.951677 3.477856 18 H 7.455930 7.866677 6.572468 4.326819 3.942273 19 H 7.230817 7.748724 6.468835 4.022617 3.218565 20 H 6.853143 7.799561 6.976340 4.895777 4.417691 16 17 18 19 20 16 O 0.000000 17 O 5.109588 0.000000 18 H 4.870520 3.697125 0.000000 19 H 4.863195 2.688848 1.790009 0.000000 20 H 5.750416 2.580555 1.791443 1.779729 0.000000 Stoichiometry C8H7NO4 Framework group C1[X(C8H7NO4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.287310 -0.274016 -0.677307 2 8 0 1.860687 -0.209241 -0.759723 3 6 0 1.213667 -0.926510 0.157616 4 6 0 -0.266729 -0.710588 0.078762 5 6 0 -0.864195 0.541905 0.027853 6 6 0 -2.226569 0.705282 -0.132369 7 6 0 -3.027829 -0.423806 -0.222685 8 6 0 -2.458342 -1.687360 -0.148516 9 6 0 -1.085271 -1.828689 -0.000062 10 1 0 -0.627563 -2.808464 0.051186 11 1 0 -3.084535 -2.568193 -0.207966 12 1 0 -4.097971 -0.312508 -0.338374 13 1 0 -2.638785 1.704322 -0.167161 14 7 0 -0.056104 1.755964 0.237104 15 8 0 0.887429 1.668424 0.993014 16 8 0 -0.412770 2.765571 -0.330228 17 8 0 1.728907 -1.705043 0.908613 18 1 0 3.656454 0.350801 -1.484461 19 1 0 3.613796 0.109567 0.288705 20 1 0 3.625058 -1.302276 -0.794811 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1739845 0.7697761 0.5128073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.68319 -19.67365 -19.67323 -19.62928 -15.01219 Alpha occ. eigenvalues -- -10.69300 -10.62743 -10.59762 -10.59670 -10.58571 Alpha occ. eigenvalues -- -10.58188 -10.58123 -10.58034 -1.38581 -1.25567 Alpha occ. eigenvalues -- -1.19955 -1.16160 -1.02091 -0.92669 -0.90469 Alpha occ. eigenvalues -- -0.84201 -0.81043 -0.74463 -0.71092 -0.68302 Alpha occ. eigenvalues -- -0.65882 -0.64081 -0.62483 -0.61734 -0.58505 Alpha occ. eigenvalues -- -0.58119 -0.57506 -0.55316 -0.54139 -0.51131 Alpha occ. eigenvalues -- -0.49005 -0.47473 -0.46584 -0.45796 -0.44315 Alpha occ. eigenvalues -- -0.40161 -0.40095 -0.39784 -0.38267 -0.37825 Alpha occ. eigenvalues -- -0.34803 -0.34387 Alpha virt. eigenvalues -- -0.06115 -0.02479 0.00176 0.00951 0.01748 Alpha virt. eigenvalues -- 0.02151 0.03308 0.04114 0.04440 0.05191 Alpha virt. eigenvalues -- 0.05497 0.06232 0.06259 0.06953 0.08106 Alpha virt. eigenvalues -- 0.08904 0.09254 0.10012 0.11611 0.12018 Alpha virt. eigenvalues -- 0.12815 0.13098 0.13460 0.13758 0.14479 Alpha virt. eigenvalues -- 0.15371 0.15716 0.16170 0.16831 0.17898 Alpha virt. eigenvalues -- 0.18977 0.19302 0.19636 0.19975 0.20202 Alpha virt. eigenvalues -- 0.20649 0.21244 0.21624 0.21785 0.22070 Alpha virt. eigenvalues -- 0.23006 0.23334 0.23829 0.24169 0.25114 Alpha virt. eigenvalues -- 0.26196 0.26650 0.26910 0.27326 0.27552 Alpha virt. eigenvalues -- 0.28944 0.29501 0.30183 0.31512 0.32008 Alpha virt. eigenvalues -- 0.32215 0.33613 0.34169 0.34426 0.34824 Alpha virt. eigenvalues -- 0.35919 0.36282 0.36904 0.37372 0.38117 Alpha virt. eigenvalues -- 0.38514 0.39202 0.40434 0.42336 0.44805 Alpha virt. eigenvalues -- 0.45481 0.46200 0.46988 0.48492 0.49643 Alpha virt. eigenvalues -- 0.50234 0.52168 0.52636 0.53254 0.53632 Alpha virt. eigenvalues -- 0.54439 0.55118 0.55328 0.56973 0.57339 Alpha virt. eigenvalues -- 0.60049 0.61460 0.61642 0.62395 0.63925 Alpha virt. eigenvalues -- 0.64319 0.64782 0.65662 0.66170 0.66969 Alpha virt. eigenvalues -- 0.67724 0.67981 0.69819 0.70843 0.71754 Alpha virt. eigenvalues -- 0.73148 0.73251 0.74192 0.75335 0.76232 Alpha virt. eigenvalues -- 0.77673 0.79746 0.80491 0.81488 0.82081 Alpha virt. eigenvalues -- 0.82478 0.82987 0.83976 0.84559 0.85200 Alpha virt. eigenvalues -- 0.86172 0.87831 0.91639 0.91986 0.93297 Alpha virt. eigenvalues -- 0.94338 0.95853 0.96878 0.99700 0.99847 Alpha virt. eigenvalues -- 1.01049 1.02399 1.04014 1.06247 1.07644 Alpha virt. eigenvalues -- 1.10179 1.11671 1.12721 1.13976 1.14982 Alpha virt. eigenvalues -- 1.16206 1.17096 1.17761 1.19237 1.19374 Alpha virt. eigenvalues -- 1.20132 1.21975 1.23548 1.25103 1.25266 Alpha virt. eigenvalues -- 1.25740 1.26216 1.28378 1.29095 1.29866 Alpha virt. eigenvalues -- 1.32040 1.34018 1.34219 1.35308 1.37429 Alpha virt. eigenvalues -- 1.38445 1.39632 1.40238 1.41559 1.43055 Alpha virt. eigenvalues -- 1.44512 1.47888 1.49416 1.50126 1.53260 Alpha virt. eigenvalues -- 1.53741 1.56155 1.58775 1.59349 1.60346 Alpha virt. eigenvalues -- 1.62275 1.64344 1.65375 1.65977 1.66937 Alpha virt. eigenvalues -- 1.68714 1.70186 1.71182 1.72339 1.75673 Alpha virt. eigenvalues -- 1.76693 1.78322 1.81573 1.83287 1.86109 Alpha virt. eigenvalues -- 1.87714 1.90029 1.91192 1.92997 1.96415 Alpha virt. eigenvalues -- 1.98371 2.00139 2.01093 2.03226 2.07303 Alpha virt. eigenvalues -- 2.08654 2.13618 2.17530 2.19444 2.21477 Alpha virt. eigenvalues -- 2.22093 2.25585 2.29376 2.31729 2.34216 Alpha virt. eigenvalues -- 2.34512 2.37438 2.38908 2.42842 2.45307 Alpha virt. eigenvalues -- 2.47263 2.55978 2.56271 2.60648 2.62815 Alpha virt. eigenvalues -- 2.62940 2.64420 2.66403 2.67754 2.68953 Alpha virt. eigenvalues -- 2.71330 2.72994 2.74726 2.76231 2.76598 Alpha virt. eigenvalues -- 2.78641 2.80255 2.88280 2.89154 2.92143 Alpha virt. eigenvalues -- 2.98514 3.00099 3.02085 3.06805 3.08156 Alpha virt. eigenvalues -- 3.10995 3.13825 3.15027 3.15430 3.18914 Alpha virt. eigenvalues -- 3.19531 3.21212 3.22330 3.26223 3.27131 Alpha virt. eigenvalues -- 3.27573 3.29650 3.32265 3.36269 3.36694 Alpha virt. eigenvalues -- 3.40004 3.42666 3.43910 3.44881 3.46248 Alpha virt. eigenvalues -- 3.47559 3.49120 3.50716 3.53184 3.54884 Alpha virt. eigenvalues -- 3.56709 3.57982 3.58666 3.58980 3.62780 Alpha virt. eigenvalues -- 3.64681 3.65466 3.67904 3.70047 3.73100 Alpha virt. eigenvalues -- 3.76845 3.77464 3.78804 3.80651 3.85298 Alpha virt. eigenvalues -- 3.87111 3.90772 3.91404 3.92293 3.94989 Alpha virt. eigenvalues -- 3.95947 3.98259 4.02596 4.05316 4.14833 Alpha virt. eigenvalues -- 4.18069 4.20926 4.27079 4.32954 4.50138 Alpha virt. eigenvalues -- 4.54774 4.58940 4.69340 4.77974 4.82236 Alpha virt. eigenvalues -- 4.85620 4.90296 5.05831 5.07519 5.12756 Alpha virt. eigenvalues -- 5.15152 5.17310 5.21764 5.28078 5.31132 Alpha virt. eigenvalues -- 5.42956 5.48183 5.49214 5.57027 5.85219 Alpha virt. eigenvalues -- 6.06306 6.20499 6.41624 6.76206 6.78748 Alpha virt. eigenvalues -- 6.81833 6.82796 6.84538 6.88760 6.94238 Alpha virt. eigenvalues -- 6.95675 6.98342 7.01278 7.03956 7.05368 Alpha virt. eigenvalues -- 7.13004 7.14392 7.21001 7.24453 7.25727 Alpha virt. eigenvalues -- 7.26770 7.41863 7.47217 23.71748 24.04642 Alpha virt. eigenvalues -- 24.06935 24.08447 24.14400 24.16898 24.20905 Alpha virt. eigenvalues -- 24.34835 35.66538 50.05122 50.09299 50.13322 Alpha virt. eigenvalues -- 50.16631 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.118978 0.136732 0.059965 -0.170915 -0.116532 -0.051191 2 O 0.136732 8.180745 0.165102 -0.225042 0.112883 0.089892 3 C 0.059965 0.165102 8.315711 -0.749530 -2.290608 0.254439 4 C -0.170915 -0.225042 -0.749530 18.651441 -6.830539 -4.531633 5 C -0.116532 0.112883 -2.290608 -6.830539 21.246840 -4.042605 6 C -0.051191 0.089892 0.254439 -4.531633 -4.042605 19.979041 7 C 0.009706 0.000921 -0.055775 -0.913205 0.553001 -2.600419 8 C -0.019257 0.016754 -0.251970 0.302648 -0.667148 1.766543 9 C 0.048920 -0.025427 -0.068274 -1.215839 -0.863142 -4.904396 10 H 0.000711 0.001443 0.058238 -0.024802 -0.020771 0.013425 11 H 0.000028 0.000039 0.004972 0.019608 -0.016287 -0.001448 12 H 0.000005 0.000000 0.002214 0.012552 0.006994 -0.002724 13 H 0.000126 -0.000008 0.008495 0.024177 -0.094887 0.419121 14 N 0.012187 -0.018832 -0.247376 0.011493 0.044088 -0.272831 15 O -0.000190 -0.001882 0.205053 0.015886 -0.401961 0.326096 16 O -0.000402 -0.007572 0.090526 0.222608 0.026326 -0.377968 17 O -0.016763 -0.079464 0.328362 0.022111 0.064654 0.008371 18 H 0.403333 -0.051165 -0.009285 0.005096 0.027514 0.002233 19 H 0.420505 -0.036907 0.005258 0.059161 -0.078110 -0.010823 20 H 0.429080 -0.037514 0.005754 -0.032908 0.039115 0.005547 7 8 9 10 11 12 1 C 0.009706 -0.019257 0.048920 0.000711 0.000028 0.000005 2 O 0.000921 0.016754 -0.025427 0.001443 0.000039 0.000000 3 C -0.055775 -0.251970 -0.068274 0.058238 0.004972 0.002214 4 C -0.913205 0.302648 -1.215839 -0.024802 0.019608 0.012552 5 C 0.553001 -0.667148 -0.863142 -0.020771 -0.016287 0.006994 6 C -2.600419 1.766543 -4.904396 0.013425 -0.001448 -0.002724 7 C 7.103017 -0.208005 1.941413 0.003635 -0.020235 0.365364 8 C -0.208005 6.399922 -1.589880 -0.023327 0.373020 -0.030652 9 C 1.941413 -1.589880 12.823814 0.338920 -0.013925 -0.006817 10 H 0.003635 -0.023327 0.338920 0.492369 -0.004073 -0.000216 11 H -0.020235 0.373020 -0.013925 -0.004073 0.523472 -0.004513 12 H 0.365364 -0.030652 -0.006817 -0.000216 -0.004513 0.522975 13 H -0.006733 0.005172 -0.003570 0.000045 -0.000182 -0.003874 14 N 0.013606 -0.001873 0.204305 -0.000169 0.000231 -0.000495 15 O -0.040908 0.014735 -0.072458 0.000191 -0.000015 0.000085 16 O 0.099276 -0.011319 -0.016291 0.000073 -0.000002 0.000092 17 O 0.001994 -0.002966 -0.082641 0.003760 0.000031 0.000005 18 H 0.000022 0.000056 -0.006700 -0.000003 0.000000 0.000000 19 H -0.000079 0.001283 0.023263 0.000002 0.000000 0.000000 20 H -0.000387 -0.001107 -0.023079 0.000053 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000126 0.012187 -0.000190 -0.000402 -0.016763 0.403333 2 O -0.000008 -0.018832 -0.001882 -0.007572 -0.079464 -0.051165 3 C 0.008495 -0.247376 0.205053 0.090526 0.328362 -0.009285 4 C 0.024177 0.011493 0.015886 0.222608 0.022111 0.005096 5 C -0.094887 0.044088 -0.401961 0.026326 0.064654 0.027514 6 C 0.419121 -0.272831 0.326096 -0.377968 0.008371 0.002233 7 C -0.006733 0.013606 -0.040908 0.099276 0.001994 0.000022 8 C 0.005172 -0.001873 0.014735 -0.011319 -0.002966 0.000056 9 C -0.003570 0.204305 -0.072458 -0.016291 -0.082641 -0.006700 10 H 0.000045 -0.000169 0.000191 0.000073 0.003760 -0.000003 11 H -0.000182 0.000231 -0.000015 -0.000002 0.000031 0.000000 12 H -0.003874 -0.000495 0.000085 0.000092 0.000005 0.000000 13 H 0.480516 -0.003725 -0.000839 0.008827 0.000008 0.000000 14 N -0.003725 6.662778 0.293870 0.238017 -0.000602 -0.000794 15 O -0.000839 0.293870 7.844707 -0.047691 -0.005988 0.000273 16 O 0.008827 0.238017 -0.047691 7.898312 -0.000121 -0.000079 17 O 0.000008 -0.000602 -0.005988 -0.000121 8.165522 0.003854 18 H 0.000000 -0.000794 0.000273 -0.000079 0.003854 0.506539 19 H 0.000001 0.007752 -0.002882 -0.000023 -0.005321 -0.022064 20 H 0.000000 -0.001762 0.000081 0.000002 -0.008984 -0.023368 19 20 1 C 0.420505 0.429080 2 O -0.036907 -0.037514 3 C 0.005258 0.005754 4 C 0.059161 -0.032908 5 C -0.078110 0.039115 6 C -0.010823 0.005547 7 C -0.000079 -0.000387 8 C 0.001283 -0.001107 9 C 0.023263 -0.023079 10 H 0.000002 0.000053 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.000001 0.000000 14 N 0.007752 -0.001762 15 O -0.002882 0.000081 16 O -0.000023 0.000002 17 O -0.005321 -0.008984 18 H -0.022064 -0.023368 19 H 0.486719 -0.030758 20 H -0.030758 0.505579 Mulliken charges: 1 1 C -0.265027 2 O -0.220699 3 C 0.168729 4 C 1.347633 5 C -0.698825 6 C -0.068668 7 C -0.246207 8 C -0.072628 9 C -0.488196 10 H 0.160496 11 H 0.139280 12 H 0.139007 13 H 0.167332 14 N 0.060132 15 O -0.126163 16 O -0.122590 17 O -0.395822 18 H 0.164538 19 H 0.183023 20 H 0.174656 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.257190 2 O -0.220699 3 C 0.168729 4 C 1.347633 5 C -0.698825 6 C 0.098663 7 C -0.107200 8 C 0.066652 9 C -0.327701 14 N 0.060132 15 O -0.126163 16 O -0.122590 17 O -0.395822 Electronic spatial extent (au): = 2180.9100 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5031 Y= -2.2505 Z= -1.8066 Tot= 3.8202 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.4516 YY= -79.7541 ZZ= -78.9096 XY= 3.0695 XZ= -4.5968 YZ= 3.1189 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.5868 YY= -7.7157 ZZ= -6.8712 XY= 3.0695 XZ= -4.5968 YZ= 3.1189 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.6522 YYY= -21.7536 ZZZ= 0.5828 XYY= -13.2730 XXY= 3.9023 XXZ= -15.6897 XZZ= 9.8348 YZZ= 8.5632 YYZ= -4.7370 XYZ= 1.8170 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1404.4142 YYYY= -1002.3508 ZZZZ= -195.3553 XXXY= 9.7746 XXXZ= -17.3916 YYYX= 19.7309 YYYZ= 16.6908 ZZZX= -8.0518 ZZZY= -0.6683 XXYY= -418.8115 XXZZ= -322.1367 YYZZ= -205.1166 XXYZ= 11.0995 YYXZ= -17.1155 ZZXY= -2.2820 N-N= 7.963443008225D+02 E-N=-3.147412524451D+03 KE= 6.623639170618D+02 B after Tr= -0.011375 -0.002563 0.003745 Rot= 0.999999 -0.000393 -0.000287 -0.001078 Ang= -0.14 deg. Final structure in terms of initial Z-matrix: C O,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 C,4,B8,5,A7,6,D6,0 H,9,B9,4,A8,5,D7,0 H,8,B10,9,A9,4,D8,0 H,7,B11,6,A10,5,D9,0 H,6,B12,7,A11,8,D10,0 N,5,B13,6,A12,7,D11,0 O,14,B14,5,A13,6,D12,0 O,14,B15,5,A14,6,D13,0 O,3,B16,4,A15,5,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.43046885 B2=1.33214839 B3=1.49813631 B4=1.38863121 B5=1.38145774 B6=1.38744842 B7=1.38794261 B8=1.3879387 B9=1.0826282 B10=1.08236711 B11=1.08211592 B12=1.08130236 B13=1.47334207 B14=1.21215398 B15=1.2117684 B16=1.19815766 B17=1.08543119 B18=1.08945302 B19=1.08866958 A1=114.85572521 A2=111.4751439 A3=123.85460465 A4=122.35976163 A5=118.7400322 A6=120.02777641 A7=118.08485426 A8=118.4915293 A9=119.68471057 A10=119.62860056 A11=121.98006483 A12=117.38185364 A13=117.12853447 A14=117.2977951 A15=123.4751335 A16=105.68009976 A17=109.51273813 A18=110.24020799 D1=175.01076729 D2=-49.11178127 D3=175.66979161 D4=1.12224322 D5=0.15977001 D6=-1.73658439 D7=-179.26169422 D8=-179.9608882 D9=179.38831077 D10=-178.80262983 D11=-174.84271439 D12=143.9317834 D13=-34.018415 D14=134.6481226 D15=179.72600817 D16=-60.90599633 D17=59.74365169 1\1\GINC-COMPUTE-0-14\FOpt\RM062X\6-311+G(2d,p)\C8H7N1O4\ZDANOVSKAIA\1 6-May-2017\0\\#N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\11. o -nitromethyl benzoate\\0,1\C,-0.0102011208,-0.0143050344,0.0143594509\ O,0.0024003865,-0.0469776583,1.4443996021\C,1.2138901621,0.0124601352, 1.9951981146\C,1.1338348938,0.0942620127,3.4889557923\C,0.3183935622,0 .9867186786,4.172236977\C,0.2025548421,0.9774405299,5.5487982007\C,0.9 456992422,0.0577136223,6.2746438706\C,1.7881060491,-0.8281180003,5.617 3480583\C,1.8797303888,-0.8099442405,4.2322086395\H,2.5269432403,-1.50 06827593,3.7067758327\H,2.3761672017,-1.5383454929,6.1841633339\H,0.87 35405671,0.0444174698,7.3542693629\H,-0.4488037414,1.6943524136,6.0294 063042\N,-0.392531197,2.0490201468,3.439544382\O,0.1525571626,2.502233 5324,2.4562877657\O,-1.4532083108,2.4217775587,3.8916490362\O,2.246308 8715,-0.0626485184,1.3918308327\H,-1.0556171558,-0.0750359733,-0.27125 90442\H,0.4315532343,0.9193184628,-0.3322067535\H,0.5527774842,-0.8554 44921,-0.3865647867\\Version=EM64L-G09RevD.01\State=1-A\HF=-664.562170 5\RMSD=4.342e-09\RMSF=1.685e-05\Dipole=0.133949,-1.152161,0.9557866\Qu adrupole=-6.8952183,-3.1742546,10.0694729,0.5379097,5.5418461,0.254541 3\PG=C01 [X(C8H7N1O4)]\\@ Everywhere is walking distance if you have the time. -- Steven Wright Job cpu time: 0 days 4 hours 48 minutes 22.6 seconds. File lengths (MBytes): RWF= 93 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 09 at Tue May 16 12:38:33 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/124364/Gau-4310.chk" -------------------------- 11. o-nitromethyl benzoate -------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0108306101,-0.0129928061,0.0142395537 O,0,0.0017708972,-0.0456654299,1.4442797049 C,0,1.2132606729,0.0137723636,1.9950782174 C,0,1.1332054045,0.0955742411,3.4888358951 C,0,0.3177640729,0.988030907,4.1721170799 C,0,0.2019253529,0.9787527582,5.5486783035 C,0,0.945069753,0.0590258507,6.2745239734 C,0,1.7874765598,-0.826805772,5.6172281612 C,0,1.8791008995,-0.8086320121,4.2320887424 H,0,2.526313751,-1.499370531,3.7066559355 H,0,2.3755377125,-1.5370332645,6.1840434367 H,0,0.8729110778,0.0457296982,7.3541494657 H,0,-0.4494332306,1.695664642,6.0292864071 N,0,-0.3931606863,2.0503323752,3.4394244848 O,0,0.1519276733,2.5035457608,2.4561678685 O,0,-1.4538378001,2.4230897871,3.8915291391 O,0,2.2456793823,-0.06133629,1.3917109355 H,0,-1.0562466451,-0.0737237449,-0.2713789413 H,0,0.430923745,0.9206306911,-0.3323266506 H,0,0.552147995,-0.8541326927,-0.3866846838 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4305 calculate D2E/DX2 analytically ! ! R2 R(1,18) 1.0854 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0895 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.0887 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3321 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4981 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.1982 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3886 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.3879 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(5,14) 1.4733 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3874 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0813 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3879 calculate D2E/DX2 analytically ! ! R15 R(7,12) 1.0821 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.3883 calculate D2E/DX2 analytically ! ! R17 R(8,11) 1.0824 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0826 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.2122 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.2118 calculate D2E/DX2 analytically ! ! A1 A(2,1,18) 105.6801 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 109.5127 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 110.2402 calculate D2E/DX2 analytically ! ! A4 A(18,1,19) 110.7797 calculate D2E/DX2 analytically ! ! A5 A(18,1,20) 110.9729 calculate D2E/DX2 analytically ! ! A6 A(19,1,20) 109.5897 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.8557 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 111.4751 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 124.9329 calculate D2E/DX2 analytically ! ! A10 A(4,3,17) 123.4751 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 123.8546 calculate D2E/DX2 analytically ! ! A12 A(3,4,9) 118.0118 calculate D2E/DX2 analytically ! ! A13 A(5,4,9) 118.0849 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 122.3598 calculate D2E/DX2 analytically ! ! A15 A(4,5,14) 120.1351 calculate D2E/DX2 analytically ! ! A16 A(6,5,14) 117.3819 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 118.74 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 119.2719 calculate D2E/DX2 analytically ! ! A19 A(7,6,13) 121.9801 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 120.0278 calculate D2E/DX2 analytically ! ! A21 A(6,7,12) 119.6286 calculate D2E/DX2 analytically ! ! A22 A(8,7,12) 120.3391 calculate D2E/DX2 analytically ! ! A23 A(7,8,9) 120.2786 calculate D2E/DX2 analytically ! ! A24 A(7,8,11) 120.0366 calculate D2E/DX2 analytically ! ! A25 A(9,8,11) 119.6847 calculate D2E/DX2 analytically ! ! A26 A(4,9,8) 120.4878 calculate D2E/DX2 analytically ! ! A27 A(4,9,10) 118.4915 calculate D2E/DX2 analytically ! ! A28 A(8,9,10) 121.0198 calculate D2E/DX2 analytically ! ! A29 A(5,14,15) 117.1285 calculate D2E/DX2 analytically ! ! A30 A(5,14,16) 117.2978 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 125.538 calculate D2E/DX2 analytically ! ! D1 D(18,1,2,3) 179.726 calculate D2E/DX2 analytically ! ! D2 D(19,1,2,3) -60.906 calculate D2E/DX2 analytically ! ! D3 D(20,1,2,3) 59.7437 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) 175.0108 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,17) -8.8148 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) -49.1118 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,9) 128.2964 calculate D2E/DX2 analytically ! ! D8 D(17,3,4,5) 134.6481 calculate D2E/DX2 analytically ! ! D9 D(17,3,4,9) -47.9437 calculate D2E/DX2 analytically ! ! D10 D(3,4,5,6) 175.6698 calculate D2E/DX2 analytically ! ! D11 D(3,4,5,14) -8.4733 calculate D2E/DX2 analytically ! ! D12 D(9,4,5,6) -1.7366 calculate D2E/DX2 analytically ! ! D13 D(9,4,5,14) 174.1203 calculate D2E/DX2 analytically ! ! D14 D(3,4,9,8) -176.4782 calculate D2E/DX2 analytically ! ! D15 D(3,4,9,10) 3.1779 calculate D2E/DX2 analytically ! ! D16 D(5,4,9,8) 1.0822 calculate D2E/DX2 analytically ! ! D17 D(5,4,9,10) -179.2617 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) 1.1222 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,13) -179.8867 calculate D2E/DX2 analytically ! ! D20 D(14,5,6,7) -174.8427 calculate D2E/DX2 analytically ! ! D21 D(14,5,6,13) 4.1483 calculate D2E/DX2 analytically ! ! D22 D(4,5,14,15) -32.1273 calculate D2E/DX2 analytically ! ! D23 D(4,5,14,16) 149.9225 calculate D2E/DX2 analytically ! ! D24 D(6,5,14,15) 143.9318 calculate D2E/DX2 analytically ! ! D25 D(6,5,14,16) -34.0184 calculate D2E/DX2 analytically ! ! D26 D(5,6,7,8) 0.1598 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,12) 179.3883 calculate D2E/DX2 analytically ! ! D28 D(13,6,7,8) -178.8026 calculate D2E/DX2 analytically ! ! D29 D(13,6,7,12) 0.4259 calculate D2E/DX2 analytically ! ! D30 D(6,7,8,9) -0.7755 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,11) 179.3236 calculate D2E/DX2 analytically ! ! D32 D(12,7,8,9) -179.9985 calculate D2E/DX2 analytically ! ! D33 D(12,7,8,11) 0.1006 calculate D2E/DX2 analytically ! ! D34 D(7,8,9,4) 0.1379 calculate D2E/DX2 analytically ! ! D35 D(7,8,9,10) -179.5094 calculate D2E/DX2 analytically ! ! D36 D(11,8,9,4) -179.9609 calculate D2E/DX2 analytically ! ! D37 D(11,8,9,10) 0.3918 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010831 -0.012993 0.014240 2 8 0 0.001771 -0.045665 1.444280 3 6 0 1.213261 0.013772 1.995078 4 6 0 1.133205 0.095574 3.488836 5 6 0 0.317764 0.988031 4.172117 6 6 0 0.201925 0.978753 5.548678 7 6 0 0.945070 0.059026 6.274524 8 6 0 1.787477 -0.826806 5.617228 9 6 0 1.879101 -0.808632 4.232089 10 1 0 2.526314 -1.499371 3.706656 11 1 0 2.375538 -1.537033 6.184043 12 1 0 0.872911 0.045730 7.354149 13 1 0 -0.449433 1.695665 6.029286 14 7 0 -0.393161 2.050332 3.439424 15 8 0 0.151928 2.503546 2.456168 16 8 0 -1.453838 2.423090 3.891529 17 8 0 2.245679 -0.061336 1.391711 18 1 0 -1.056247 -0.073724 -0.271379 19 1 0 0.430924 0.920631 -0.332327 20 1 0 0.552148 -0.854133 -0.386685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430469 0.000000 3 C 2.328699 1.332148 0.000000 4 C 3.659703 2.341005 1.498136 0.000000 5 C 4.289285 2.934191 2.547664 1.388631 0.000000 6 C 5.626619 4.235042 3.818646 2.426981 1.381458 7 C 6.333253 4.922604 4.288080 2.792273 2.382578 8 C 5.940512 4.605695 3.762481 2.410168 2.746276 9 C 4.689897 3.446500 2.474653 1.387939 2.381043 10 H 4.720208 3.688485 2.634997 2.128860 3.358796 11 H 6.788515 5.506751 4.615551 3.387173 3.828607 12 H 7.393154 5.974429 5.369963 3.874389 3.364736 13 H 6.268387 4.925251 4.676339 3.393954 2.130356 14 N 4.016887 2.920579 2.968889 2.480587 1.473342 15 O 3.510338 2.746806 2.745542 2.797791 2.295380 16 O 4.801056 3.768631 4.063834 3.503182 2.297106 17 O 2.644164 2.244579 1.198158 2.379107 3.542413 18 H 1.085431 2.015855 3.208605 4.354489 4.770732 19 H 1.089453 2.067421 2.617490 3.971801 4.506369 20 H 1.088670 2.075805 2.619756 4.032274 4.922517 6 7 8 9 10 6 C 0.000000 7 C 1.387448 0.000000 8 C 2.403895 1.387943 0.000000 9 C 2.782278 2.407652 1.388285 0.000000 10 H 3.864832 3.394537 2.156040 1.082628 0.000000 11 H 3.384887 2.145188 1.082367 2.141762 2.482257 12 H 2.140206 1.082116 2.148172 3.389633 4.292468 13 H 1.081302 2.164109 3.396530 3.863094 4.945496 14 N 2.439541 3.714021 4.216151 3.737000 4.603817 15 O 3.448349 4.602673 4.874276 4.136127 4.819208 16 O 2.752055 4.125799 4.903670 4.654942 5.591197 17 O 4.747536 5.054497 4.318668 2.959827 2.739648 18 H 6.046798 6.846294 6.582521 5.425641 5.540033 19 H 5.885749 6.682603 6.347517 5.091312 5.153683 20 H 6.221789 6.734979 6.129743 4.805824 4.590109 11 12 13 14 15 11 H 0.000000 12 H 2.476323 0.000000 13 H 4.295899 2.495224 0.000000 14 N 5.297907 4.576728 2.614640 0.000000 15 O 5.930243 5.527287 3.712342 1.212154 0.000000 16 O 5.966767 4.801598 2.471433 1.211768 2.155277 17 O 5.016074 6.119365 5.644271 3.951677 3.477856 18 H 7.455930 7.866677 6.572468 4.326819 3.942273 19 H 7.230817 7.748724 6.468835 4.022617 3.218565 20 H 6.853143 7.799561 6.976340 4.895777 4.417691 16 17 18 19 20 16 O 0.000000 17 O 5.109588 0.000000 18 H 4.870520 3.697125 0.000000 19 H 4.863195 2.688848 1.790009 0.000000 20 H 5.750416 2.580555 1.791443 1.779729 0.000000 Stoichiometry C8H7NO4 Framework group C1[X(C8H7NO4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.287310 -0.274016 -0.677307 2 8 0 1.860687 -0.209241 -0.759723 3 6 0 1.213667 -0.926510 0.157616 4 6 0 -0.266729 -0.710588 0.078762 5 6 0 -0.864195 0.541905 0.027853 6 6 0 -2.226569 0.705282 -0.132369 7 6 0 -3.027829 -0.423806 -0.222685 8 6 0 -2.458342 -1.687360 -0.148516 9 6 0 -1.085271 -1.828689 -0.000062 10 1 0 -0.627563 -2.808464 0.051186 11 1 0 -3.084535 -2.568193 -0.207966 12 1 0 -4.097971 -0.312508 -0.338374 13 1 0 -2.638785 1.704322 -0.167161 14 7 0 -0.056104 1.755964 0.237104 15 8 0 0.887429 1.668424 0.993014 16 8 0 -0.412770 2.765571 -0.330228 17 8 0 1.728907 -1.705043 0.908613 18 1 0 3.656454 0.350801 -1.484461 19 1 0 3.613796 0.109567 0.288705 20 1 0 3.625058 -1.302276 -0.794811 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1739845 0.7697761 0.5128073 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 419 symmetry adapted cartesian basis functions of A symmetry. There are 393 symmetry adapted basis functions of A symmetry. 393 basis functions, 602 primitive gaussians, 419 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 796.3443008225 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 on. One-electron integrals computed using PRISM. NBasis= 393 RedAO= T EigKep= 1.06D-06 NBF= 393 NBsUse= 393 1.00D-06 EigRej= -1.00D+00 NBFU= 393 Initial guess from the checkpoint file: "/scratch/webmo-13362/124364/Gau-4310.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -664.562170518 A.U. after 1 cycles NFock= 1 Conv=0.37D-08 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 393 NBasis= 393 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 393 NOA= 47 NOB= 47 NVA= 346 NVB= 346 **** Warning!!: The largest alpha MO coefficient is 0.20879539D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 2.58D-14 1.59D-09 XBig12= 8.79D+01 3.94D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 2.58D-14 1.59D-09 XBig12= 1.85D+01 7.40D-01. 60 vectors produced by pass 2 Test12= 2.58D-14 1.59D-09 XBig12= 4.58D-01 1.21D-01. 60 vectors produced by pass 3 Test12= 2.58D-14 1.59D-09 XBig12= 6.42D-03 7.77D-03. 60 vectors produced by pass 4 Test12= 2.58D-14 1.59D-09 XBig12= 6.42D-05 6.09D-04. 60 vectors produced by pass 5 Test12= 2.58D-14 1.59D-09 XBig12= 4.96D-07 6.88D-05. 56 vectors produced by pass 6 Test12= 2.58D-14 1.59D-09 XBig12= 3.03D-09 6.58D-06. 25 vectors produced by pass 7 Test12= 2.58D-14 1.59D-09 XBig12= 1.85D-11 4.36D-07. 20 vectors produced by pass 8 Test12= 2.58D-14 1.59D-09 XBig12= 1.53D-12 2.00D-07. 16 vectors produced by pass 9 Test12= 2.58D-14 1.59D-09 XBig12= 2.20D-13 5.20D-08. 13 vectors produced by pass 10 Test12= 2.58D-14 1.59D-09 XBig12= 2.07D-14 1.74D-08. 13 vectors produced by pass 11 Test12= 2.58D-14 1.59D-09 XBig12= 2.51D-15 6.74D-09. 13 vectors produced by pass 12 Test12= 2.58D-14 1.59D-09 XBig12= 3.87D-15 8.24D-09. 12 vectors produced by pass 13 Test12= 2.58D-14 1.59D-09 XBig12= 2.77D-15 6.10D-09. 12 vectors produced by pass 14 Test12= 2.58D-14 1.59D-09 XBig12= 5.10D-15 7.16D-09. 7 vectors produced by pass 15 Test12= 2.58D-14 1.59D-09 XBig12= 1.20D-15 3.78D-09. 7 vectors produced by pass 16 Test12= 2.58D-14 1.59D-09 XBig12= 2.27D-15 4.47D-09. 7 vectors produced by pass 17 Test12= 2.58D-14 1.59D-09 XBig12= 4.67D-15 6.85D-09. 7 vectors produced by pass 18 Test12= 2.58D-14 1.59D-09 XBig12= 2.32D-15 4.09D-09. 7 vectors produced by pass 19 Test12= 2.58D-14 1.59D-09 XBig12= 2.66D-15 5.31D-09. 7 vectors produced by pass 20 Test12= 2.58D-14 1.59D-09 XBig12= 3.37D-15 5.34D-09. 7 vectors produced by pass 21 Test12= 2.58D-14 1.59D-09 XBig12= 1.45D-15 3.36D-09. 4 vectors produced by pass 22 Test12= 2.58D-14 1.59D-09 XBig12= 7.86D-16 2.52D-09. 4 vectors produced by pass 23 Test12= 2.58D-14 1.59D-09 XBig12= 2.41D-15 4.64D-09. 4 vectors produced by pass 24 Test12= 2.58D-14 1.59D-09 XBig12= 9.20D-16 3.30D-09. 4 vectors produced by pass 25 Test12= 2.58D-14 1.59D-09 XBig12= 8.89D-16 3.63D-09. 4 vectors produced by pass 26 Test12= 2.58D-14 1.59D-09 XBig12= 1.47D-15 4.11D-09. 4 vectors produced by pass 27 Test12= 2.58D-14 1.59D-09 XBig12= 9.27D-16 2.43D-09. 4 vectors produced by pass 28 Test12= 2.58D-14 1.59D-09 XBig12= 7.84D-16 2.40D-09. 4 vectors produced by pass 29 Test12= 2.58D-14 1.59D-09 XBig12= 1.24D-15 3.70D-09. 4 vectors produced by pass 30 Test12= 2.58D-14 1.59D-09 XBig12= 1.38D-15 3.20D-09. 4 vectors produced by pass 31 Test12= 2.58D-14 1.59D-09 XBig12= 1.35D-15 3.01D-09. 4 vectors produced by pass 32 Test12= 2.58D-14 1.59D-09 XBig12= 1.47D-15 3.09D-09. 2 vectors produced by pass 33 Test12= 2.58D-14 1.59D-09 XBig12= 5.57D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 635 with 63 vectors. Isotropic polarizability for W= 0.000000 112.12 Bohr**3. 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. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.68319 -19.67365 -19.67323 -19.62928 -15.01219 Alpha occ. eigenvalues -- -10.69300 -10.62743 -10.59762 -10.59670 -10.58571 Alpha occ. eigenvalues -- -10.58188 -10.58123 -10.58034 -1.38581 -1.25567 Alpha occ. eigenvalues -- -1.19955 -1.16160 -1.02091 -0.92669 -0.90469 Alpha occ. eigenvalues -- -0.84201 -0.81043 -0.74463 -0.71092 -0.68302 Alpha occ. eigenvalues -- -0.65882 -0.64081 -0.62483 -0.61734 -0.58505 Alpha occ. eigenvalues -- -0.58119 -0.57506 -0.55316 -0.54139 -0.51131 Alpha occ. eigenvalues -- -0.49005 -0.47473 -0.46584 -0.45796 -0.44315 Alpha occ. eigenvalues -- -0.40161 -0.40095 -0.39784 -0.38267 -0.37825 Alpha occ. eigenvalues -- -0.34803 -0.34387 Alpha virt. eigenvalues -- -0.06115 -0.02479 0.00176 0.00951 0.01748 Alpha virt. eigenvalues -- 0.02151 0.03308 0.04114 0.04440 0.05191 Alpha virt. eigenvalues -- 0.05497 0.06232 0.06259 0.06953 0.08106 Alpha virt. eigenvalues -- 0.08904 0.09254 0.10012 0.11611 0.12018 Alpha virt. eigenvalues -- 0.12815 0.13098 0.13460 0.13758 0.14479 Alpha virt. eigenvalues -- 0.15371 0.15716 0.16170 0.16831 0.17898 Alpha virt. eigenvalues -- 0.18977 0.19302 0.19636 0.19975 0.20202 Alpha virt. eigenvalues -- 0.20649 0.21244 0.21624 0.21785 0.22070 Alpha virt. eigenvalues -- 0.23006 0.23334 0.23829 0.24169 0.25114 Alpha virt. eigenvalues -- 0.26196 0.26650 0.26910 0.27326 0.27552 Alpha virt. eigenvalues -- 0.28944 0.29501 0.30183 0.31512 0.32008 Alpha virt. eigenvalues -- 0.32215 0.33613 0.34169 0.34426 0.34824 Alpha virt. eigenvalues -- 0.35919 0.36282 0.36904 0.37372 0.38117 Alpha virt. eigenvalues -- 0.38514 0.39202 0.40434 0.42336 0.44805 Alpha virt. eigenvalues -- 0.45481 0.46200 0.46988 0.48492 0.49643 Alpha virt. eigenvalues -- 0.50234 0.52168 0.52636 0.53254 0.53632 Alpha virt. eigenvalues -- 0.54439 0.55118 0.55328 0.56973 0.57339 Alpha virt. eigenvalues -- 0.60049 0.61460 0.61642 0.62395 0.63925 Alpha virt. eigenvalues -- 0.64319 0.64782 0.65662 0.66170 0.66969 Alpha virt. eigenvalues -- 0.67724 0.67981 0.69819 0.70843 0.71754 Alpha virt. eigenvalues -- 0.73148 0.73251 0.74192 0.75335 0.76232 Alpha virt. eigenvalues -- 0.77673 0.79746 0.80491 0.81488 0.82081 Alpha virt. eigenvalues -- 0.82478 0.82987 0.83976 0.84559 0.85200 Alpha virt. eigenvalues -- 0.86172 0.87831 0.91639 0.91986 0.93297 Alpha virt. eigenvalues -- 0.94338 0.95853 0.96878 0.99700 0.99847 Alpha virt. eigenvalues -- 1.01049 1.02399 1.04014 1.06247 1.07644 Alpha virt. eigenvalues -- 1.10179 1.11671 1.12721 1.13976 1.14982 Alpha virt. eigenvalues -- 1.16206 1.17096 1.17761 1.19237 1.19374 Alpha virt. eigenvalues -- 1.20132 1.21975 1.23548 1.25103 1.25266 Alpha virt. eigenvalues -- 1.25740 1.26216 1.28378 1.29095 1.29866 Alpha virt. eigenvalues -- 1.32040 1.34018 1.34219 1.35308 1.37429 Alpha virt. eigenvalues -- 1.38445 1.39632 1.40238 1.41559 1.43055 Alpha virt. eigenvalues -- 1.44512 1.47888 1.49416 1.50126 1.53260 Alpha virt. eigenvalues -- 1.53741 1.56155 1.58775 1.59349 1.60346 Alpha virt. eigenvalues -- 1.62275 1.64344 1.65375 1.65977 1.66937 Alpha virt. eigenvalues -- 1.68714 1.70186 1.71182 1.72339 1.75673 Alpha virt. eigenvalues -- 1.76693 1.78322 1.81573 1.83287 1.86109 Alpha virt. eigenvalues -- 1.87714 1.90029 1.91192 1.92997 1.96415 Alpha virt. eigenvalues -- 1.98371 2.00139 2.01093 2.03226 2.07303 Alpha virt. eigenvalues -- 2.08654 2.13618 2.17530 2.19444 2.21477 Alpha virt. eigenvalues -- 2.22093 2.25585 2.29376 2.31729 2.34216 Alpha virt. eigenvalues -- 2.34512 2.37438 2.38908 2.42842 2.45307 Alpha virt. eigenvalues -- 2.47263 2.55978 2.56271 2.60648 2.62815 Alpha virt. eigenvalues -- 2.62940 2.64420 2.66403 2.67754 2.68953 Alpha virt. eigenvalues -- 2.71330 2.72994 2.74726 2.76231 2.76598 Alpha virt. eigenvalues -- 2.78641 2.80255 2.88280 2.89154 2.92143 Alpha virt. eigenvalues -- 2.98514 3.00099 3.02085 3.06805 3.08156 Alpha virt. eigenvalues -- 3.10995 3.13825 3.15027 3.15430 3.18914 Alpha virt. eigenvalues -- 3.19531 3.21212 3.22330 3.26223 3.27131 Alpha virt. eigenvalues -- 3.27573 3.29650 3.32265 3.36269 3.36694 Alpha virt. eigenvalues -- 3.40004 3.42666 3.43910 3.44881 3.46248 Alpha virt. eigenvalues -- 3.47559 3.49120 3.50716 3.53184 3.54884 Alpha virt. eigenvalues -- 3.56709 3.57982 3.58666 3.58980 3.62780 Alpha virt. eigenvalues -- 3.64681 3.65466 3.67904 3.70047 3.73100 Alpha virt. eigenvalues -- 3.76845 3.77464 3.78804 3.80651 3.85298 Alpha virt. eigenvalues -- 3.87111 3.90772 3.91404 3.92293 3.94989 Alpha virt. eigenvalues -- 3.95947 3.98259 4.02596 4.05316 4.14833 Alpha virt. eigenvalues -- 4.18069 4.20926 4.27079 4.32954 4.50138 Alpha virt. eigenvalues -- 4.54774 4.58940 4.69340 4.77974 4.82236 Alpha virt. eigenvalues -- 4.85620 4.90296 5.05831 5.07519 5.12756 Alpha virt. eigenvalues -- 5.15152 5.17310 5.21764 5.28078 5.31132 Alpha virt. eigenvalues -- 5.42956 5.48183 5.49214 5.57027 5.85219 Alpha virt. eigenvalues -- 6.06306 6.20499 6.41624 6.76206 6.78748 Alpha virt. eigenvalues -- 6.81833 6.82796 6.84538 6.88760 6.94238 Alpha virt. eigenvalues -- 6.95675 6.98342 7.01278 7.03956 7.05368 Alpha virt. eigenvalues -- 7.13004 7.14392 7.21001 7.24453 7.25727 Alpha virt. eigenvalues -- 7.26770 7.41863 7.47217 23.71748 24.04642 Alpha virt. eigenvalues -- 24.06935 24.08447 24.14400 24.16898 24.20905 Alpha virt. eigenvalues -- 24.34835 35.66538 50.05122 50.09299 50.13322 Alpha virt. eigenvalues -- 50.16631 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.118978 0.136732 0.059965 -0.170915 -0.116532 -0.051191 2 O 0.136732 8.180745 0.165102 -0.225042 0.112882 0.089892 3 C 0.059965 0.165102 8.315711 -0.749530 -2.290608 0.254439 4 C -0.170915 -0.225042 -0.749530 18.651440 -6.830539 -4.531632 5 C -0.116532 0.112882 -2.290608 -6.830539 21.246840 -4.042606 6 C -0.051191 0.089892 0.254439 -4.531632 -4.042606 19.979042 7 C 0.009706 0.000921 -0.055775 -0.913205 0.553002 -2.600420 8 C -0.019257 0.016754 -0.251970 0.302648 -0.667148 1.766543 9 C 0.048920 -0.025427 -0.068274 -1.215839 -0.863142 -4.904397 10 H 0.000711 0.001443 0.058238 -0.024802 -0.020771 0.013425 11 H 0.000028 0.000039 0.004972 0.019608 -0.016287 -0.001448 12 H 0.000005 0.000000 0.002214 0.012552 0.006994 -0.002724 13 H 0.000126 -0.000008 0.008495 0.024177 -0.094887 0.419121 14 N 0.012187 -0.018832 -0.247376 0.011493 0.044088 -0.272831 15 O -0.000190 -0.001882 0.205053 0.015886 -0.401961 0.326096 16 O -0.000402 -0.007572 0.090526 0.222608 0.026326 -0.377968 17 O -0.016763 -0.079464 0.328362 0.022111 0.064654 0.008371 18 H 0.403333 -0.051165 -0.009285 0.005096 0.027514 0.002233 19 H 0.420505 -0.036907 0.005258 0.059161 -0.078110 -0.010823 20 H 0.429080 -0.037514 0.005754 -0.032908 0.039115 0.005547 7 8 9 10 11 12 1 C 0.009706 -0.019257 0.048920 0.000711 0.000028 0.000005 2 O 0.000921 0.016754 -0.025427 0.001443 0.000039 0.000000 3 C -0.055775 -0.251970 -0.068274 0.058238 0.004972 0.002214 4 C -0.913205 0.302648 -1.215839 -0.024802 0.019608 0.012552 5 C 0.553002 -0.667148 -0.863142 -0.020771 -0.016287 0.006994 6 C -2.600420 1.766543 -4.904397 0.013425 -0.001448 -0.002724 7 C 7.103017 -0.208005 1.941413 0.003635 -0.020235 0.365364 8 C -0.208005 6.399922 -1.589881 -0.023327 0.373020 -0.030652 9 C 1.941413 -1.589881 12.823815 0.338920 -0.013925 -0.006817 10 H 0.003635 -0.023327 0.338920 0.492369 -0.004073 -0.000216 11 H -0.020235 0.373020 -0.013925 -0.004073 0.523472 -0.004513 12 H 0.365364 -0.030652 -0.006817 -0.000216 -0.004513 0.522975 13 H -0.006733 0.005172 -0.003570 0.000045 -0.000182 -0.003874 14 N 0.013606 -0.001873 0.204305 -0.000169 0.000231 -0.000495 15 O -0.040908 0.014735 -0.072458 0.000191 -0.000015 0.000085 16 O 0.099276 -0.011319 -0.016291 0.000073 -0.000002 0.000092 17 O 0.001994 -0.002966 -0.082641 0.003760 0.000031 0.000005 18 H 0.000022 0.000056 -0.006700 -0.000003 0.000000 0.000000 19 H -0.000079 0.001283 0.023263 0.000002 0.000000 0.000000 20 H -0.000387 -0.001107 -0.023079 0.000053 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000126 0.012187 -0.000190 -0.000402 -0.016763 0.403333 2 O -0.000008 -0.018832 -0.001882 -0.007572 -0.079464 -0.051165 3 C 0.008495 -0.247376 0.205053 0.090526 0.328362 -0.009285 4 C 0.024177 0.011493 0.015886 0.222608 0.022111 0.005096 5 C -0.094887 0.044088 -0.401961 0.026326 0.064654 0.027514 6 C 0.419121 -0.272831 0.326096 -0.377968 0.008371 0.002233 7 C -0.006733 0.013606 -0.040908 0.099276 0.001994 0.000022 8 C 0.005172 -0.001873 0.014735 -0.011319 -0.002966 0.000056 9 C -0.003570 0.204305 -0.072458 -0.016291 -0.082641 -0.006700 10 H 0.000045 -0.000169 0.000191 0.000073 0.003760 -0.000003 11 H -0.000182 0.000231 -0.000015 -0.000002 0.000031 0.000000 12 H -0.003874 -0.000495 0.000085 0.000092 0.000005 0.000000 13 H 0.480516 -0.003725 -0.000839 0.008827 0.000008 0.000000 14 N -0.003725 6.662778 0.293870 0.238017 -0.000602 -0.000794 15 O -0.000839 0.293870 7.844707 -0.047691 -0.005988 0.000273 16 O 0.008827 0.238017 -0.047691 7.898312 -0.000121 -0.000079 17 O 0.000008 -0.000602 -0.005988 -0.000121 8.165522 0.003854 18 H 0.000000 -0.000794 0.000273 -0.000079 0.003854 0.506539 19 H 0.000001 0.007752 -0.002882 -0.000023 -0.005321 -0.022064 20 H 0.000000 -0.001762 0.000081 0.000002 -0.008984 -0.023368 19 20 1 C 0.420505 0.429080 2 O -0.036907 -0.037514 3 C 0.005258 0.005754 4 C 0.059161 -0.032908 5 C -0.078110 0.039115 6 C -0.010823 0.005547 7 C -0.000079 -0.000387 8 C 0.001283 -0.001107 9 C 0.023263 -0.023079 10 H 0.000002 0.000053 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.000001 0.000000 14 N 0.007752 -0.001762 15 O -0.002882 0.000081 16 O -0.000023 0.000002 17 O -0.005321 -0.008984 18 H -0.022064 -0.023368 19 H 0.486719 -0.030758 20 H -0.030758 0.505579 Mulliken charges: 1 1 C -0.265027 2 O -0.220699 3 C 0.168729 4 C 1.347633 5 C -0.698825 6 C -0.068668 7 C -0.246207 8 C -0.072628 9 C -0.488196 10 H 0.160496 11 H 0.139280 12 H 0.139007 13 H 0.167332 14 N 0.060132 15 O -0.126163 16 O -0.122590 17 O -0.395822 18 H 0.164538 19 H 0.183023 20 H 0.174656 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.257190 2 O -0.220699 3 C 0.168729 4 C 1.347633 5 C -0.698825 6 C 0.098663 7 C -0.107200 8 C 0.066652 9 C -0.327701 14 N 0.060132 15 O -0.126163 16 O -0.122590 17 O -0.395822 APT charges: 1 1 C 0.460789 2 O -0.897683 3 C 1.294355 4 C -0.092755 5 C 0.018047 6 C -0.073118 7 C -0.042111 8 C 0.011867 9 C -0.084333 10 H 0.078663 11 H 0.059728 12 H 0.061030 13 H 0.098925 14 N 1.200043 15 O -0.681286 16 O -0.677327 17 O -0.754746 18 H 0.016091 19 H 0.002485 20 H 0.001336 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.480701 2 O -0.897683 3 C 1.294355 4 C -0.092755 5 C 0.018047 6 C 0.025807 7 C 0.018919 8 C 0.071594 9 C -0.005671 14 N 1.200043 15 O -0.681286 16 O -0.677327 17 O -0.754746 Electronic spatial extent (au): = 2180.9100 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5031 Y= -2.2505 Z= -1.8066 Tot= 3.8202 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.4516 YY= -79.7541 ZZ= -78.9095 XY= 3.0695 XZ= -4.5968 YZ= 3.1189 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.5868 YY= -7.7157 ZZ= -6.8712 XY= 3.0695 XZ= -4.5968 YZ= 3.1189 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.6522 YYY= -21.7536 ZZZ= 0.5828 XYY= -13.2730 XXY= 3.9023 XXZ= -15.6897 XZZ= 9.8348 YZZ= 8.5632 YYZ= -4.7370 XYZ= 1.8170 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1404.4142 YYYY= -1002.3508 ZZZZ= -195.3553 XXXY= 9.7746 XXXZ= -17.3916 YYYX= 19.7309 YYYZ= 16.6908 ZZZX= -8.0518 ZZZY= -0.6683 XXYY= -418.8115 XXZZ= -322.1367 YYZZ= -205.1166 XXYZ= 11.0995 YYXZ= -17.1155 ZZXY= -2.2820 N-N= 7.963443008225D+02 E-N=-3.147412524084D+03 KE= 6.623639165522D+02 Exact polarizability: 140.288 3.906 121.746 7.338 -5.767 74.329 Approx polarizability: 165.477 -2.789 162.050 17.226 -13.575 106.858 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -13.0897 -0.0007 0.0006 0.0009 11.0564 19.3890 Low frequencies --- 43.8220 79.1790 87.8691 Diagonal vibrational polarizability: 21.4013190 27.8403632 40.4740187 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 43.6428 79.0270 87.8295 Red. masses -- 7.5923 3.5753 4.4002 Frc consts -- 0.0085 0.0132 0.0200 IR Inten -- 2.2988 2.3636 3.4917 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.19 0.13 -0.09 0.25 0.02 0.08 0.10 0.27 2 8 0.00 0.20 0.13 -0.09 -0.06 -0.09 0.09 -0.05 -0.01 3 6 -0.01 -0.04 -0.07 -0.03 -0.01 0.00 -0.01 -0.04 -0.08 4 6 -0.01 -0.02 0.00 -0.03 -0.06 -0.01 0.00 -0.01 -0.13 5 6 0.01 -0.02 -0.02 0.01 -0.04 0.01 0.00 0.00 -0.02 6 6 0.01 0.01 0.02 0.02 0.01 0.01 -0.02 0.00 0.14 7 6 -0.01 0.02 0.10 -0.02 0.03 0.00 -0.04 0.01 0.17 8 6 -0.04 0.01 0.12 -0.05 0.01 -0.02 -0.03 0.01 0.02 9 6 -0.03 -0.01 0.07 -0.05 -0.03 -0.02 -0.02 0.00 -0.12 10 1 -0.04 -0.02 0.08 -0.09 -0.05 -0.04 -0.02 -0.01 -0.20 11 1 -0.06 0.02 0.18 -0.08 0.03 -0.03 -0.03 0.01 0.04 12 1 -0.02 0.03 0.13 -0.01 0.06 0.00 -0.05 0.02 0.31 13 1 0.03 0.01 0.00 0.04 0.02 0.01 -0.02 0.01 0.24 14 7 0.03 -0.03 -0.05 0.07 -0.08 0.01 0.00 0.00 -0.07 15 8 -0.14 0.04 0.16 0.04 -0.12 0.04 0.11 0.00 -0.21 16 8 0.20 -0.10 -0.29 0.16 -0.07 -0.03 -0.11 0.02 0.03 17 8 -0.01 -0.24 -0.27 0.04 0.13 0.09 -0.08 -0.05 -0.03 18 1 0.00 0.44 0.33 -0.16 0.06 -0.16 0.18 0.10 0.32 19 1 -0.02 -0.12 0.25 -0.24 0.64 -0.08 -0.16 0.18 0.33 20 1 0.00 0.22 -0.19 0.13 0.28 0.38 0.22 0.13 0.39 4 5 6 A A A Frequencies -- 119.5735 150.5270 161.2554 Red. masses -- 5.1612 1.1788 6.3823 Frc consts -- 0.0435 0.0157 0.0978 IR Inten -- 0.7763 0.3915 0.3369 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.15 -0.04 0.02 -0.02 -0.01 -0.12 0.09 -0.05 2 8 0.05 0.01 -0.01 0.02 0.01 0.02 -0.12 0.00 0.10 3 6 0.00 0.07 0.00 0.01 -0.01 0.00 -0.01 -0.07 0.12 4 6 0.00 0.02 -0.08 0.01 0.01 0.00 -0.01 -0.03 0.21 5 6 -0.04 0.00 0.08 0.00 0.01 0.00 0.02 -0.01 0.25 6 6 -0.06 -0.01 0.24 0.00 0.00 0.01 0.03 0.00 0.17 7 6 -0.03 -0.02 0.16 0.00 0.00 0.00 0.03 0.03 -0.11 8 6 0.02 -0.01 -0.14 0.01 0.00 0.00 0.02 0.01 -0.26 9 6 0.03 0.00 -0.24 0.01 0.01 0.00 -0.01 -0.01 -0.04 10 1 0.06 0.01 -0.42 0.02 0.01 0.00 -0.02 -0.02 -0.14 11 1 0.05 -0.03 -0.26 0.02 0.00 0.00 0.03 0.02 -0.54 12 1 -0.05 -0.04 0.29 0.00 -0.01 0.01 0.05 0.05 -0.25 13 1 -0.09 -0.02 0.40 -0.01 0.00 0.01 0.04 0.01 0.21 14 7 -0.02 -0.01 0.01 -0.01 0.02 0.01 0.03 0.02 0.01 15 8 -0.10 0.04 0.12 -0.03 0.03 0.02 0.18 0.18 -0.16 16 8 0.10 -0.08 -0.19 -0.01 0.01 -0.01 -0.08 -0.08 -0.11 17 8 -0.03 0.15 0.11 -0.01 -0.06 -0.04 0.05 -0.15 0.00 18 1 0.10 -0.18 -0.04 0.01 -0.48 -0.36 -0.25 0.17 -0.06 19 1 0.12 -0.22 -0.05 0.07 0.50 -0.23 -0.04 0.07 -0.07 20 1 -0.08 -0.19 -0.08 -0.04 -0.10 0.55 -0.05 0.13 -0.15 7 8 9 A A A Frequencies -- 251.2209 274.4941 299.1250 Red. masses -- 8.2480 5.0202 5.7520 Frc consts -- 0.3067 0.2229 0.3032 IR Inten -- 0.8276 3.8234 3.9476 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 -0.01 0.04 0.05 -0.14 0.10 -0.12 0.14 2 8 -0.03 0.36 0.23 0.03 0.12 0.21 0.09 0.10 -0.08 3 6 -0.06 0.19 0.06 0.06 -0.05 0.09 0.07 0.07 -0.10 4 6 -0.07 0.06 0.01 0.03 -0.13 -0.10 -0.01 -0.05 0.06 5 6 -0.11 0.02 0.01 0.09 -0.10 -0.14 -0.04 -0.07 0.14 6 6 -0.12 -0.04 0.00 0.10 0.04 -0.06 -0.02 0.04 0.05 7 6 -0.04 -0.11 -0.01 -0.03 0.14 0.10 -0.08 0.12 -0.14 8 6 0.03 -0.08 -0.01 -0.12 0.10 0.03 -0.12 0.10 -0.01 9 6 0.03 -0.01 0.01 -0.10 -0.05 -0.14 -0.12 0.01 0.13 10 1 0.10 0.03 0.03 -0.23 -0.11 -0.19 -0.23 -0.04 0.15 11 1 0.07 -0.11 -0.02 -0.20 0.15 0.12 -0.14 0.12 -0.06 12 1 -0.05 -0.18 -0.01 -0.04 0.24 0.27 -0.05 0.16 -0.33 13 1 -0.19 -0.06 -0.01 0.23 0.09 -0.05 0.08 0.08 0.03 14 7 0.07 -0.08 -0.05 0.00 -0.07 -0.05 -0.04 -0.11 0.04 15 8 0.20 -0.28 -0.23 -0.03 0.00 -0.02 0.01 -0.04 -0.02 16 8 0.16 0.00 0.05 -0.14 -0.07 0.04 -0.11 -0.18 -0.04 17 8 -0.09 0.07 -0.04 0.09 -0.01 0.12 0.23 0.15 -0.13 18 1 0.01 -0.28 -0.15 -0.14 0.02 -0.25 0.33 -0.25 0.15 19 1 0.27 -0.06 -0.12 0.33 0.05 -0.23 -0.01 -0.11 0.17 20 1 -0.40 -0.19 0.05 -0.05 0.03 -0.23 -0.07 -0.19 0.29 10 11 12 A A A Frequencies -- 337.5992 381.9383 418.5785 Red. masses -- 5.2803 7.4418 3.5392 Frc consts -- 0.3546 0.6396 0.3654 IR Inten -- 4.9447 9.2326 1.2546 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.14 -0.15 0.15 0.09 -0.13 -0.01 0.00 -0.01 2 8 0.18 -0.12 0.03 0.13 0.05 -0.02 -0.01 0.04 0.01 3 6 0.11 -0.02 0.07 -0.06 0.06 -0.12 -0.02 -0.02 -0.04 4 6 0.03 0.10 0.08 -0.02 -0.02 -0.18 0.01 -0.06 -0.09 5 6 -0.13 0.04 0.05 0.03 -0.04 0.15 0.08 -0.03 -0.18 6 6 -0.14 0.04 0.07 0.03 -0.02 0.02 0.05 0.00 0.24 7 6 -0.11 0.03 -0.04 0.05 0.00 -0.17 0.06 0.02 -0.05 8 6 0.00 0.08 -0.05 -0.03 -0.03 0.13 0.01 -0.01 -0.15 9 6 0.00 0.12 0.08 -0.04 -0.05 0.08 -0.03 -0.06 0.23 10 1 -0.03 0.11 0.12 -0.03 -0.04 0.18 -0.07 -0.06 0.55 11 1 0.07 0.03 -0.13 -0.07 -0.01 0.28 -0.02 0.02 -0.30 12 1 -0.11 -0.04 -0.11 0.08 0.03 -0.40 0.07 0.06 -0.09 13 1 -0.14 0.05 0.12 0.03 -0.02 0.01 0.03 0.00 0.59 14 7 -0.11 -0.03 -0.02 0.07 -0.06 0.12 0.02 0.01 -0.10 15 8 -0.09 -0.20 -0.06 0.15 0.15 0.06 -0.07 -0.02 0.01 16 8 0.02 0.01 -0.04 -0.07 -0.20 -0.02 -0.01 0.07 0.03 17 8 -0.01 -0.11 0.05 -0.39 0.04 0.07 -0.04 0.03 0.02 18 1 -0.04 0.26 -0.17 0.04 0.14 -0.15 0.00 -0.02 -0.01 19 1 0.28 0.17 -0.18 0.25 0.08 -0.16 0.02 -0.02 -0.01 20 1 0.43 0.22 -0.27 0.18 0.11 -0.23 -0.06 -0.02 -0.01 13 14 15 A A A Frequencies -- 428.2469 556.5587 589.4833 Red. masses -- 8.4166 4.3387 5.4244 Frc consts -- 0.9094 0.7918 1.1106 IR Inten -- 3.4941 0.5856 6.7745 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.02 0.03 0.11 0.01 -0.02 0.07 0.01 -0.01 2 8 -0.10 0.01 -0.05 0.06 0.01 -0.08 0.04 0.06 -0.04 3 6 -0.05 0.09 0.03 -0.02 0.11 0.00 -0.03 0.00 -0.08 4 6 0.08 0.11 0.07 -0.05 -0.01 0.24 -0.03 -0.15 0.17 5 6 0.05 0.01 -0.04 0.03 -0.02 -0.09 0.04 -0.06 0.24 6 6 0.11 0.18 -0.02 0.02 -0.03 -0.16 0.17 0.02 0.03 7 6 0.21 0.16 0.08 -0.05 -0.02 0.23 0.16 0.06 0.01 8 6 0.28 0.18 -0.01 -0.04 -0.04 -0.21 -0.03 -0.02 0.07 9 6 0.24 0.08 0.01 -0.07 -0.03 0.11 -0.02 -0.19 -0.05 10 1 0.26 0.09 -0.01 -0.06 -0.03 0.03 -0.04 -0.22 -0.44 11 1 0.25 0.21 -0.05 -0.01 -0.04 -0.57 -0.18 0.10 -0.13 12 1 0.19 0.05 0.16 -0.08 0.03 0.49 0.20 0.16 -0.27 13 1 0.18 0.20 0.00 0.04 -0.03 -0.31 0.28 0.05 -0.33 14 7 -0.07 -0.18 -0.03 0.08 -0.04 -0.02 -0.10 0.08 -0.08 15 8 -0.10 -0.21 0.00 0.04 0.06 0.05 -0.15 -0.11 -0.08 16 8 -0.21 -0.24 -0.04 -0.02 -0.04 0.04 0.04 0.20 -0.02 17 8 -0.17 -0.03 -0.02 -0.10 0.03 -0.05 -0.11 0.04 0.00 18 1 -0.04 -0.02 0.07 0.13 0.03 0.00 0.10 0.00 -0.01 19 1 -0.20 -0.03 0.07 0.06 0.02 0.00 0.08 0.00 -0.01 20 1 -0.14 -0.02 0.06 0.13 0.02 -0.02 0.03 0.00 -0.01 16 17 18 A A A Frequencies -- 668.6218 713.7385 725.7075 Red. masses -- 6.2324 5.6445 6.1321 Frc consts -- 1.6416 1.6942 1.9027 IR Inten -- 4.8566 3.8765 15.5795 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.01 0.08 0.00 0.00 0.04 0.00 0.00 2 8 0.03 -0.06 0.06 0.02 -0.08 -0.01 0.02 -0.07 0.10 3 6 -0.05 -0.02 0.01 -0.06 0.20 0.17 -0.10 -0.04 -0.01 4 6 -0.17 -0.11 -0.10 -0.13 0.04 0.22 -0.15 0.13 -0.11 5 6 -0.21 0.00 -0.02 0.02 0.06 -0.19 0.07 0.23 0.08 6 6 -0.21 0.32 -0.07 -0.03 0.06 0.15 0.14 0.05 -0.06 7 6 0.14 0.08 0.05 0.09 -0.02 -0.16 0.25 -0.05 0.06 8 6 0.15 0.02 -0.03 -0.08 -0.10 0.16 -0.13 -0.22 -0.09 9 6 0.08 -0.34 0.05 -0.04 -0.05 -0.17 -0.14 0.06 0.02 10 1 0.08 -0.33 0.22 0.07 -0.01 -0.40 0.10 0.19 0.35 11 1 -0.12 0.21 -0.03 -0.17 -0.04 0.30 -0.25 -0.15 0.08 12 1 0.09 -0.25 0.17 0.11 0.02 -0.26 0.25 0.18 0.33 13 1 -0.28 0.30 -0.05 -0.17 0.01 0.40 -0.15 -0.07 0.03 14 7 -0.02 -0.01 0.05 0.15 -0.06 -0.16 -0.04 0.09 0.11 15 8 0.03 0.10 -0.01 -0.01 0.02 0.07 0.03 -0.16 0.02 16 8 0.05 0.00 0.03 -0.06 -0.03 0.05 -0.11 -0.04 -0.12 17 8 0.08 0.02 -0.04 0.02 0.00 -0.10 0.09 0.06 -0.05 18 1 -0.08 0.03 -0.04 -0.01 0.05 -0.01 -0.15 0.04 -0.06 19 1 0.11 0.04 -0.04 0.05 0.04 -0.01 0.14 0.05 -0.05 20 1 0.13 0.03 -0.04 0.19 0.04 -0.02 0.14 0.04 -0.05 19 20 21 A A A Frequencies -- 761.5321 810.7156 826.5861 Red. masses -- 1.9218 4.0291 2.8804 Frc consts -- 0.6566 1.5602 1.1595 IR Inten -- 72.9230 6.3455 8.5707 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.01 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.05 0.00 -0.09 -0.02 0.00 0.00 -0.01 3 6 -0.03 -0.11 -0.09 0.03 0.28 0.26 0.01 0.03 0.03 4 6 -0.02 0.04 -0.04 0.03 0.00 -0.25 0.00 -0.01 0.02 5 6 -0.01 0.04 0.02 0.01 -0.06 0.10 0.03 0.01 -0.22 6 6 -0.05 0.03 0.04 0.05 -0.05 0.04 0.02 0.00 0.03 7 6 0.00 -0.02 0.07 -0.01 0.02 0.10 0.02 0.01 0.04 8 6 0.01 -0.02 0.05 -0.03 -0.01 -0.02 -0.03 0.00 0.09 9 6 0.00 0.05 0.04 -0.02 -0.03 0.03 -0.01 -0.02 0.04 10 1 0.07 0.07 -0.32 -0.04 -0.03 0.28 0.02 -0.04 -0.51 11 1 0.10 -0.04 -0.51 -0.03 0.00 -0.25 0.01 0.02 -0.59 12 1 0.06 -0.07 -0.55 0.05 0.10 -0.44 0.08 0.03 -0.47 13 1 -0.05 0.01 -0.47 0.19 -0.01 -0.57 0.02 0.00 0.05 14 7 0.10 -0.03 -0.10 0.00 -0.02 -0.04 -0.15 0.05 0.22 15 8 -0.01 -0.01 0.05 -0.03 0.01 -0.01 0.06 0.00 -0.05 16 8 -0.05 -0.01 0.02 0.02 0.01 0.02 0.04 -0.03 -0.05 17 8 0.03 0.03 0.02 0.01 -0.05 -0.09 0.00 -0.01 0.00 18 1 -0.06 0.00 -0.03 -0.08 0.04 0.02 0.01 0.00 0.01 19 1 0.05 0.01 -0.02 -0.09 0.02 0.00 -0.01 0.00 0.00 20 1 0.00 0.00 -0.02 0.06 0.02 0.01 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 855.7073 893.9788 915.6140 Red. masses -- 5.1155 9.6874 1.5684 Frc consts -- 2.2069 4.5615 0.7747 IR Inten -- 12.5409 28.2309 0.7437 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.03 -0.01 -0.01 0.01 0.03 0.00 0.00 2 8 0.03 -0.19 0.23 0.01 -0.05 0.04 -0.01 0.01 0.00 3 6 -0.21 0.03 -0.11 -0.05 0.08 0.03 -0.02 -0.03 -0.03 4 6 -0.02 -0.01 0.04 0.02 -0.11 -0.02 -0.01 0.00 0.08 5 6 0.03 -0.08 0.00 0.07 0.02 0.00 0.01 0.00 -0.08 6 6 0.09 -0.14 -0.01 -0.05 -0.09 -0.02 -0.01 -0.01 0.11 7 6 -0.07 0.01 -0.03 -0.27 0.03 -0.04 -0.02 0.00 0.04 8 6 0.08 0.11 0.01 0.10 0.16 0.02 0.02 0.01 -0.04 9 6 0.05 0.06 0.02 0.10 -0.22 0.04 0.02 -0.01 -0.11 10 1 0.03 0.05 -0.11 -0.11 -0.34 -0.14 -0.03 0.01 0.61 11 1 0.19 0.04 0.04 0.14 0.14 -0.03 -0.02 0.01 0.34 12 1 -0.08 0.03 0.12 -0.30 -0.16 0.03 0.02 -0.01 -0.31 13 1 0.24 -0.07 0.16 0.03 -0.05 0.09 0.10 0.01 -0.59 14 7 -0.07 -0.05 0.01 0.20 0.32 0.06 -0.02 0.02 0.05 15 8 -0.04 0.06 -0.06 0.18 -0.26 0.21 0.02 -0.01 0.00 16 8 0.08 -0.01 0.05 -0.26 0.13 -0.24 0.00 -0.01 -0.01 17 8 0.00 0.19 -0.18 -0.02 0.03 -0.06 0.00 0.02 0.00 18 1 -0.55 0.10 -0.13 -0.13 0.03 -0.02 0.01 0.00 -0.01 19 1 0.24 0.13 -0.11 0.04 0.03 -0.03 0.03 0.00 0.00 20 1 0.29 0.09 -0.14 0.08 0.03 -0.03 0.02 0.00 -0.01 25 26 27 A A A Frequencies -- 990.7012 1024.0376 1027.8181 Red. masses -- 1.4048 1.4613 4.6854 Frc consts -- 0.8124 0.9029 2.9163 IR Inten -- 2.2635 2.5130 7.6002 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 -0.06 0.00 0.00 0.32 0.01 -0.01 2 8 -0.01 0.01 0.00 0.04 -0.01 0.02 -0.22 0.06 -0.08 3 6 -0.01 -0.01 0.00 0.04 0.02 -0.02 -0.18 -0.07 0.12 4 6 -0.01 0.00 0.02 0.03 0.00 0.01 -0.15 0.00 -0.09 5 6 0.00 0.00 0.04 0.00 0.00 0.00 0.01 0.03 0.01 6 6 0.02 -0.01 -0.11 -0.01 0.03 -0.04 0.05 -0.12 -0.01 7 6 -0.02 0.00 0.08 -0.01 0.00 0.10 0.00 -0.02 0.05 8 6 0.00 0.01 0.06 0.00 -0.02 -0.12 0.11 0.13 -0.06 9 6 0.02 0.00 -0.10 -0.01 0.00 0.06 -0.02 0.03 0.07 10 1 -0.01 0.01 0.54 0.00 -0.02 -0.33 -0.03 0.01 -0.40 11 1 0.04 0.01 -0.31 -0.09 -0.01 0.65 0.11 0.11 0.42 12 1 0.04 0.01 -0.46 0.07 0.01 -0.57 0.03 -0.09 -0.25 13 1 -0.07 -0.02 0.60 -0.06 0.02 0.26 -0.01 -0.15 0.08 14 7 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 15 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 17 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.06 -0.04 0.03 18 1 0.02 0.00 0.00 -0.08 0.00 0.00 0.40 -0.02 0.01 19 1 0.02 0.00 0.00 -0.04 0.01 -0.01 0.18 -0.03 0.05 20 1 0.01 0.00 0.00 -0.03 0.01 -0.01 0.17 -0.04 0.04 28 29 30 A A A Frequencies -- 1075.3472 1111.0416 1171.1397 Red. masses -- 2.1918 3.3168 1.9585 Frc consts -- 1.4933 2.4123 1.5827 IR Inten -- 6.6052 23.3805 63.7206 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.00 -0.09 0.02 -0.02 0.09 -0.05 0.04 2 8 0.05 -0.01 0.00 0.10 0.01 -0.01 -0.13 0.00 0.02 3 6 0.03 0.02 0.00 0.02 -0.03 -0.01 0.05 0.02 -0.04 4 6 0.00 -0.03 0.01 -0.11 0.10 0.00 0.14 0.01 0.01 5 6 -0.03 -0.03 -0.01 0.07 0.22 0.01 -0.04 -0.06 -0.01 6 6 -0.05 -0.10 0.00 0.04 -0.17 0.01 -0.07 -0.03 -0.01 7 6 0.18 -0.06 0.02 -0.08 0.06 -0.01 0.05 0.06 0.01 8 6 0.06 0.15 0.01 0.00 0.09 0.00 -0.06 -0.03 -0.01 9 6 -0.12 0.06 -0.03 0.09 -0.19 0.01 0.06 -0.01 0.01 10 1 -0.57 -0.13 0.03 0.26 -0.12 0.00 0.18 0.04 0.01 11 1 -0.08 0.28 -0.04 -0.33 0.32 -0.03 -0.31 0.15 -0.03 12 1 0.17 -0.29 0.02 -0.04 0.42 0.01 0.10 0.55 0.01 13 1 -0.50 -0.30 -0.07 -0.39 -0.36 -0.09 -0.51 -0.22 -0.07 14 7 0.01 0.01 0.00 -0.02 -0.04 -0.02 0.00 0.00 -0.01 15 8 0.01 0.00 0.01 -0.04 0.02 -0.03 0.02 0.00 0.02 16 8 -0.01 0.01 -0.01 0.03 -0.06 0.05 -0.01 0.01 -0.01 17 8 -0.01 0.00 -0.01 0.02 -0.02 0.03 -0.02 0.01 -0.01 18 1 -0.04 0.00 0.00 0.08 -0.02 0.03 -0.26 0.07 -0.03 19 1 -0.04 0.00 -0.01 -0.10 -0.04 0.01 0.06 0.11 -0.02 20 1 -0.03 0.01 0.00 -0.12 0.00 0.03 0.23 0.01 -0.06 31 32 33 A A A Frequencies -- 1180.9858 1183.1045 1194.7814 Red. masses -- 1.2409 1.2913 2.1732 Frc consts -- 1.0197 1.0649 1.8278 IR Inten -- 2.0069 1.3125 12.8691 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.00 -0.10 -0.09 -0.05 0.04 -0.06 2 8 -0.01 0.00 0.00 0.01 0.05 0.04 0.08 0.00 0.01 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.03 0.02 4 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.10 0.00 0.00 5 6 0.06 0.05 0.01 0.00 0.01 0.00 -0.14 -0.16 -0.03 6 6 -0.02 0.03 0.00 0.01 0.00 0.00 -0.01 -0.08 0.00 7 6 -0.03 0.05 0.00 0.00 -0.01 0.00 0.06 0.07 0.01 8 6 0.06 -0.04 0.01 0.00 0.01 0.00 0.04 -0.01 0.00 9 6 -0.05 -0.03 -0.01 0.00 0.00 0.00 0.00 0.05 0.00 10 1 -0.43 -0.21 -0.02 0.00 0.00 0.00 0.29 0.19 0.00 11 1 0.58 -0.42 0.05 -0.03 0.02 0.00 0.23 -0.14 0.03 12 1 0.00 0.37 0.00 -0.01 -0.10 0.00 0.14 0.70 0.00 13 1 -0.27 -0.07 -0.04 0.06 0.03 0.01 0.06 -0.06 0.03 14 7 -0.01 -0.01 0.00 0.00 0.00 0.00 0.02 0.02 0.00 15 8 -0.02 0.00 -0.02 0.00 0.00 0.00 0.04 -0.01 0.03 16 8 0.01 -0.01 0.01 0.00 0.00 0.00 -0.02 0.04 -0.03 17 8 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 0.01 18 1 -0.03 0.02 0.01 0.05 0.25 0.20 0.32 -0.02 0.06 19 1 -0.03 0.02 0.00 -0.64 0.19 0.01 -0.19 -0.09 0.04 20 1 0.06 0.01 0.00 0.60 0.06 0.21 -0.13 -0.01 0.13 34 35 36 A A A Frequencies -- 1233.4589 1295.2024 1341.8829 Red. masses -- 1.7712 1.7433 3.6748 Frc consts -- 1.5877 1.7231 3.8987 IR Inten -- 22.2773 73.2789 100.4327 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.09 -0.11 0.03 0.00 0.00 -0.03 0.00 0.00 2 8 -0.05 -0.09 0.10 -0.06 -0.02 0.03 0.05 0.02 -0.03 3 6 -0.01 0.01 -0.02 0.08 0.01 -0.05 -0.12 -0.04 0.06 4 6 0.09 -0.01 0.01 0.01 0.16 0.00 0.08 -0.14 0.00 5 6 0.05 0.01 0.01 -0.10 0.03 -0.02 -0.18 0.12 -0.02 6 6 -0.02 0.03 0.00 -0.02 -0.08 0.00 0.12 0.07 0.01 7 6 -0.01 -0.01 0.00 0.03 0.00 0.00 0.00 -0.20 0.00 8 6 -0.03 -0.01 0.00 0.04 -0.04 0.01 -0.14 0.06 -0.02 9 6 0.02 0.00 0.00 -0.01 -0.06 0.00 0.22 0.07 0.02 10 1 -0.07 -0.05 0.00 -0.52 -0.30 -0.03 -0.60 -0.31 -0.01 11 1 -0.11 0.04 -0.01 -0.16 0.11 -0.02 -0.06 0.00 -0.01 12 1 -0.02 -0.09 0.00 0.06 0.19 0.00 0.07 0.50 0.01 13 1 -0.19 -0.03 -0.03 0.66 0.20 0.09 0.02 0.04 -0.01 14 7 -0.01 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 -0.01 15 8 -0.01 0.00 -0.01 0.01 0.00 0.01 0.01 0.01 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 17 8 -0.02 0.04 -0.04 0.00 0.00 0.01 0.00 0.01 -0.02 18 1 0.66 -0.05 0.06 -0.03 0.01 -0.02 0.11 -0.02 0.04 19 1 -0.31 -0.27 0.15 -0.05 -0.02 0.04 0.09 0.01 -0.04 20 1 -0.38 -0.09 0.29 -0.07 -0.03 0.02 0.11 0.04 -0.02 37 38 39 A A A Frequencies -- 1349.1356 1472.6137 1480.4294 Red. masses -- 4.5013 10.7366 1.2932 Frc consts -- 4.8272 13.7181 1.6698 IR Inten -- 234.7941 211.7560 35.0457 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.00 0.05 0.01 -0.01 0.10 0.00 -0.01 2 8 -0.11 -0.06 0.07 0.00 0.00 0.00 0.05 0.02 -0.02 3 6 0.31 0.13 -0.14 0.01 0.02 -0.01 -0.06 -0.01 0.02 4 6 -0.21 -0.16 0.00 0.01 -0.02 0.01 0.00 -0.01 0.00 5 6 -0.11 0.10 -0.02 -0.07 -0.09 -0.01 0.04 -0.01 0.01 6 6 0.15 0.01 0.02 -0.02 0.00 -0.01 -0.02 0.02 0.00 7 6 0.00 -0.10 0.00 0.01 -0.02 0.00 -0.02 -0.02 0.00 8 6 -0.05 0.13 -0.01 0.02 0.01 0.00 0.03 -0.02 0.00 9 6 0.01 0.02 0.00 -0.03 0.01 0.00 0.01 0.03 0.00 10 1 0.30 0.16 0.03 0.11 0.08 0.01 -0.08 -0.01 -0.01 11 1 0.50 -0.26 0.06 0.00 0.04 0.00 -0.13 0.09 -0.01 12 1 0.02 0.02 0.00 0.03 0.14 0.00 -0.01 0.11 0.00 13 1 -0.04 -0.07 -0.02 0.06 0.04 0.04 -0.02 0.02 0.00 14 7 -0.01 -0.02 -0.01 0.33 0.51 0.10 -0.02 -0.03 0.00 15 8 0.02 0.00 0.02 -0.31 -0.03 -0.23 0.01 0.00 0.01 16 8 -0.01 0.00 0.00 0.06 -0.35 0.15 0.00 0.02 -0.01 17 8 -0.03 -0.02 0.02 0.00 -0.01 0.01 0.01 -0.01 0.01 18 1 -0.27 0.08 -0.08 -0.32 0.08 -0.11 -0.56 0.17 -0.17 19 1 -0.25 -0.03 0.11 -0.21 -0.09 0.12 -0.49 0.04 0.17 20 1 -0.27 -0.11 0.06 -0.20 -0.09 0.11 -0.51 -0.20 0.03 40 41 42 A A A Frequencies -- 1492.0540 1495.9152 1503.3529 Red. masses -- 1.0755 2.2178 1.0472 Frc consts -- 1.4107 2.9241 1.3945 IR Inten -- 12.7769 12.3202 17.0504 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.03 -0.03 0.01 0.01 0.01 -0.03 0.04 2 8 0.00 -0.01 -0.01 -0.02 -0.01 0.01 0.00 -0.01 0.02 3 6 0.01 0.00 0.00 0.05 0.03 0.00 0.00 0.00 0.00 4 6 -0.01 -0.02 0.00 -0.05 -0.13 0.00 0.00 0.00 0.00 5 6 0.02 0.01 0.00 0.12 0.05 0.02 0.00 0.00 0.00 6 6 -0.02 0.01 0.00 -0.11 0.04 -0.01 0.00 0.00 0.00 7 6 -0.01 -0.02 0.00 -0.04 -0.13 -0.01 0.00 0.00 0.00 8 6 0.03 0.00 0.00 0.16 -0.02 0.02 0.00 0.00 0.00 9 6 -0.01 0.01 0.00 -0.07 0.08 -0.01 0.00 0.00 0.00 10 1 0.01 0.03 0.00 0.05 0.15 0.00 0.00 0.00 0.00 11 1 -0.06 0.06 -0.01 -0.33 0.34 -0.04 -0.01 0.01 0.00 12 1 0.01 0.10 0.00 0.03 0.60 0.00 0.00 0.01 0.00 13 1 0.04 0.03 0.01 0.22 0.20 0.03 0.00 0.00 0.00 14 7 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 15 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.01 -0.01 18 1 0.03 0.55 0.45 0.14 -0.24 -0.11 0.32 -0.09 0.12 19 1 0.37 0.26 -0.26 0.02 -0.13 0.05 -0.24 0.60 -0.14 20 1 -0.27 -0.15 0.32 0.26 0.11 -0.09 -0.24 -0.02 -0.62 43 44 45 A A A Frequencies -- 1540.0344 1655.1020 1671.6394 Red. masses -- 2.8729 7.0177 8.7970 Frc consts -- 4.0146 11.3265 14.4833 IR Inten -- 6.2652 24.8753 214.1433 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 8 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 3 6 -0.07 -0.01 0.03 0.02 0.01 0.02 0.05 0.02 -0.01 4 6 0.18 -0.07 0.01 -0.04 -0.34 0.00 -0.19 -0.04 -0.01 5 6 -0.02 0.16 0.00 -0.08 0.22 -0.01 0.21 -0.03 0.02 6 6 -0.16 -0.09 -0.02 -0.09 -0.20 -0.01 -0.28 -0.11 -0.03 7 6 0.12 -0.03 0.01 0.04 0.39 0.00 0.14 0.09 0.02 8 6 -0.09 0.13 -0.01 0.07 -0.24 0.01 -0.24 0.04 -0.03 9 6 -0.11 -0.10 -0.01 0.13 0.20 0.01 0.30 0.10 0.03 10 1 0.50 0.17 0.04 -0.31 0.02 -0.02 -0.33 -0.20 -0.02 11 1 0.41 -0.21 0.04 -0.28 -0.02 -0.02 0.13 -0.24 0.02 12 1 0.16 0.09 0.02 -0.06 -0.47 0.00 0.13 -0.15 0.02 13 1 0.49 0.18 0.06 0.23 -0.09 0.03 0.27 0.12 0.03 14 7 -0.01 -0.01 -0.02 -0.09 0.09 -0.11 0.27 -0.21 0.27 15 8 0.01 0.00 0.01 0.05 0.00 0.05 -0.17 0.02 -0.14 16 8 0.00 -0.01 0.01 0.03 -0.08 0.05 -0.06 0.17 -0.10 17 8 -0.01 0.01 -0.01 -0.02 0.01 -0.02 0.00 -0.01 0.00 18 1 -0.08 0.03 -0.03 -0.01 0.00 -0.01 0.02 -0.01 0.01 19 1 -0.09 0.01 0.03 -0.01 -0.01 0.01 0.00 0.01 -0.01 20 1 -0.08 -0.03 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 46 47 48 A A A Frequencies -- 1706.2315 1847.8494 3076.5071 Red. masses -- 9.6362 12.1546 1.0298 Frc consts -- 16.5285 24.4525 5.7426 IR Inten -- 152.4791 289.2823 23.0790 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.01 -0.01 -0.04 0.01 -0.01 2 8 0.00 0.00 0.00 0.01 -0.04 0.04 0.00 0.00 0.00 3 6 -0.02 -0.02 0.03 -0.38 0.52 -0.48 0.00 0.00 0.00 4 6 0.21 -0.10 0.02 0.08 -0.06 0.02 0.00 0.00 0.00 5 6 -0.33 0.19 -0.05 0.00 0.02 0.00 0.00 0.00 0.00 6 6 0.24 -0.02 0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 7 6 -0.11 0.10 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 8 6 0.23 -0.13 0.03 0.01 -0.02 0.00 0.00 0.00 0.00 9 6 -0.24 -0.02 -0.02 -0.01 0.02 0.00 0.00 0.00 0.00 10 1 0.23 0.21 0.02 -0.04 0.02 0.02 0.00 0.00 0.00 11 1 -0.19 0.18 -0.03 -0.03 0.01 0.00 0.00 0.00 0.00 12 1 -0.15 -0.12 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 -0.17 -0.23 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 7 0.29 -0.25 0.26 0.01 -0.01 0.01 0.00 0.00 0.00 15 8 -0.15 0.03 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.07 0.16 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.02 0.02 -0.02 0.23 -0.33 0.32 0.00 0.00 0.00 18 1 -0.01 0.00 -0.01 0.20 -0.05 0.05 0.16 0.27 -0.35 19 1 -0.03 0.01 0.01 0.10 0.03 -0.08 0.17 0.22 0.53 20 1 -0.02 -0.01 -0.01 0.10 0.08 -0.06 0.19 -0.61 -0.07 49 50 51 A A A Frequencies -- 3158.1151 3186.3425 3195.4851 Red. masses -- 1.1071 1.1077 1.0881 Frc consts -- 6.5057 6.6263 6.5460 IR Inten -- 7.0814 5.2867 1.1585 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.05 -0.01 -0.05 0.08 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 -0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.04 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.05 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.24 0.53 -0.03 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 -0.44 -0.03 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.56 -0.06 0.06 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.17 -0.01 14 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 -0.03 0.07 0.29 0.51 -0.65 0.00 0.00 0.00 19 1 -0.20 -0.24 -0.63 -0.11 -0.15 -0.33 0.00 0.00 0.00 20 1 0.21 -0.66 -0.07 -0.08 0.26 0.05 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3202.1050 3214.1205 3219.9102 Red. masses -- 1.0918 1.0948 1.0973 Frc consts -- 6.5955 6.6638 6.7028 IR Inten -- 0.1759 1.7410 3.0150 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.02 0.00 0.02 -0.04 0.00 0.03 -0.07 0.00 7 6 -0.06 0.01 -0.01 -0.02 0.01 0.00 0.04 0.00 0.00 8 6 0.00 0.00 0.00 -0.04 -0.05 0.00 0.02 0.03 0.00 9 6 -0.03 0.06 0.00 0.02 -0.03 0.00 -0.01 0.01 0.00 10 1 0.30 -0.65 0.03 -0.15 0.32 -0.02 0.06 -0.13 0.01 11 1 0.00 0.01 0.00 0.44 0.61 0.04 -0.21 -0.29 -0.02 12 1 0.65 -0.07 0.07 0.20 -0.03 0.02 -0.44 0.04 -0.05 13 1 -0.09 0.22 -0.01 -0.20 0.47 -0.02 -0.31 0.74 -0.03 14 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 7 and mass 14.00307 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 181.03751 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1537.278562344.501523519.33574 X 0.99985 0.01497 -0.00862 Y -0.01495 0.99989 0.00239 Z 0.00865 -0.00226 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05634 0.03694 0.02461 Rotational constants (GHZ): 1.17398 0.76978 0.51281 Zero-point vibrational energy 386679.4 (Joules/Mol) 92.41859 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 62.79 113.70 126.37 172.04 216.57 (Kelvin) 232.01 361.45 394.94 430.37 485.73 549.52 602.24 616.15 800.76 848.13 962.00 1026.91 1044.13 1095.67 1166.44 1189.27 1231.17 1286.23 1317.36 1425.40 1473.36 1478.80 1547.18 1598.54 1685.01 1699.17 1702.22 1719.02 1774.67 1863.50 1930.67 1941.10 2118.76 2130.00 2146.73 2152.29 2162.99 2215.76 2381.32 2405.11 2454.88 2658.64 4426.40 4543.82 4584.43 4597.58 4607.11 4624.40 4632.73 Zero-point correction= 0.147278 (Hartree/Particle) Thermal correction to Energy= 0.158498 Thermal correction to Enthalpy= 0.159442 Thermal correction to Gibbs Free Energy= 0.109126 Sum of electronic and zero-point Energies= -664.414892 Sum of electronic and thermal Energies= -664.403672 Sum of electronic and thermal Enthalpies= -664.402728 Sum of electronic and thermal Free Energies= -664.453045 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.459 40.565 105.901 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.487 Rotational 0.889 2.981 30.918 Vibrational 97.682 34.603 33.496 Vibration 1 0.595 1.980 5.086 Vibration 2 0.600 1.963 3.915 Vibration 3 0.601 1.958 3.708 Vibration 4 0.609 1.933 3.107 Vibration 5 0.618 1.902 2.666 Vibration 6 0.622 1.890 2.535 Vibration 7 0.663 1.761 1.722 Vibration 8 0.677 1.720 1.568 Vibration 9 0.692 1.675 1.422 Vibration 10 0.718 1.600 1.223 Vibration 11 0.751 1.509 1.031 Vibration 12 0.781 1.430 0.897 Vibration 13 0.790 1.409 0.864 Vibration 14 0.912 1.125 0.531 Vibration 15 0.947 1.054 0.468 Q Log10(Q) Ln(Q) Total Bot 0.639523D-50 -50.194144 -115.576288 Total V=0 0.354058D+18 17.549074 40.408236 Vib (Bot) 0.523925D-64 -64.280730 -148.011852 Vib (Bot) 1 0.473944D+01 0.675727 1.555920 Vib (Bot) 2 0.260638D+01 0.416038 0.957963 Vib (Bot) 3 0.234183D+01 0.369556 0.850933 Vib (Bot) 4 0.170922D+01 0.232798 0.536038 Vib (Bot) 5 0.134686D+01 0.129321 0.297772 Vib (Bot) 6 0.125321D+01 0.098025 0.225710 Vib (Bot) 7 0.776443D+00 -0.109891 -0.253032 Vib (Bot) 8 0.702441D+00 -0.153390 -0.353194 Vib (Bot) 9 0.636090D+00 -0.196482 -0.452415 Vib (Bot) 10 0.550849D+00 -0.258968 -0.596295 Vib (Bot) 11 0.472747D+00 -0.325371 -0.749195 Vib (Bot) 12 0.419945D+00 -0.376808 -0.867631 Vib (Bot) 13 0.407421D+00 -0.389957 -0.897908 Vib (Bot) 14 0.280191D+00 -0.552545 -1.272282 Vib (Bot) 15 0.256042D+00 -0.591689 -1.362414 Vib (V=0) 0.290060D+04 3.462487 7.972672 Vib (V=0) 1 0.526574D+01 0.721460 1.661222 Vib (V=0) 2 0.315391D+01 0.498849 1.148642 Vib (V=0) 3 0.289461D+01 0.461591 1.062851 Vib (V=0) 4 0.228085D+01 0.358097 0.824550 Vib (V=0) 5 0.193667D+01 0.287055 0.660970 Vib (V=0) 6 0.184927D+01 0.267001 0.614793 Vib (V=0) 7 0.142351D+01 0.153359 0.353123 Vib (V=0) 8 0.136222D+01 0.134247 0.309116 Vib (V=0) 9 0.130908D+01 0.116966 0.269325 Vib (V=0) 10 0.124393D+01 0.094797 0.218277 Vib (V=0) 11 0.118811D+01 0.074855 0.172360 Vib (V=0) 12 0.115296D+01 0.061813 0.142331 Vib (V=0) 13 0.114497D+01 0.058796 0.135382 Vib (V=0) 14 0.107316D+01 0.030663 0.070603 Vib (V=0) 15 0.106175D+01 0.026020 0.059914 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.957432D+08 7.981108 18.377180 Rotational 0.127491D+07 6.105478 14.058383 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006250 0.000003396 -0.000020704 2 8 0.000020436 0.000006702 0.000020630 3 6 -0.000005847 -0.000002717 -0.000028786 4 6 -0.000019576 0.000027208 0.000009703 5 6 -0.000009431 0.000020402 -0.000045011 6 6 0.000021850 -0.000034921 0.000039903 7 6 -0.000018196 0.000015791 -0.000007218 8 6 0.000004581 -0.000009447 -0.000021429 9 6 0.000005521 -0.000017671 0.000021948 10 1 0.000001226 -0.000002373 -0.000007359 11 1 0.000001931 -0.000010738 -0.000006692 12 1 0.000002022 -0.000009395 0.000000830 13 1 0.000000345 -0.000001852 -0.000001061 14 7 0.000045760 -0.000020440 0.000000552 15 8 -0.000030829 -0.000004146 0.000033218 16 8 0.000002695 0.000008604 -0.000008720 17 8 -0.000012736 0.000003809 0.000014595 18 1 -0.000001487 0.000009133 0.000000913 19 1 -0.000000719 0.000008566 0.000004404 20 1 -0.000001295 0.000010088 0.000000283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045760 RMS 0.000016851 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000039688 RMS 0.000009005 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00266 0.00299 0.00843 0.01661 0.01764 Eigenvalues --- 0.01781 0.01978 0.02084 0.02256 0.02590 Eigenvalues --- 0.02768 0.02863 0.03635 0.07322 0.08332 Eigenvalues --- 0.08426 0.10879 0.11367 0.12160 0.12264 Eigenvalues --- 0.12469 0.13313 0.17548 0.18735 0.18792 Eigenvalues --- 0.18988 0.19226 0.19395 0.19994 0.24222 Eigenvalues --- 0.25056 0.25560 0.26225 0.26524 0.34498 Eigenvalues --- 0.34747 0.35133 0.35534 0.36034 0.36109 Eigenvalues --- 0.36370 0.36378 0.38357 0.39149 0.39331 Eigenvalues --- 0.43993 0.47188 0.48813 0.49372 0.52657 Eigenvalues --- 0.57098 0.64128 0.85749 0.92217 Angle between quadratic step and forces= 75.88 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00040045 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70319 0.00001 0.00000 0.00005 0.00005 2.70325 R2 2.05117 0.00000 0.00000 -0.00001 -0.00001 2.05116 R3 2.05877 0.00000 0.00000 0.00000 0.00000 2.05877 R4 2.05729 0.00000 0.00000 -0.00001 -0.00001 2.05728 R5 2.51740 -0.00002 0.00000 -0.00006 -0.00006 2.51733 R6 2.83107 0.00000 0.00000 0.00004 0.00004 2.83111 R7 2.26419 -0.00002 0.00000 -0.00002 -0.00002 2.26417 R8 2.62413 -0.00002 0.00000 -0.00007 -0.00007 2.62407 R9 2.62282 0.00002 0.00000 0.00007 0.00007 2.62289 R10 2.61058 0.00002 0.00000 0.00010 0.00010 2.61067 R11 2.78421 -0.00003 0.00000 -0.00012 -0.00012 2.78409 R12 2.62190 -0.00002 0.00000 -0.00009 -0.00009 2.62181 R13 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R14 2.62283 0.00001 0.00000 0.00006 0.00006 2.62289 R15 2.04490 0.00000 0.00000 0.00000 0.00000 2.04491 R16 2.62348 -0.00002 0.00000 -0.00007 -0.00007 2.62341 R17 2.04538 0.00000 0.00000 0.00001 0.00001 2.04538 R18 2.04587 0.00000 0.00000 0.00001 0.00001 2.04588 R19 2.29064 -0.00004 0.00000 -0.00005 -0.00005 2.29059 R20 2.28991 0.00000 0.00000 0.00002 0.00002 2.28993 A1 1.84447 0.00000 0.00000 -0.00001 -0.00001 1.84445 A2 1.91136 0.00000 0.00000 -0.00005 -0.00005 1.91131 A3 1.92405 0.00000 0.00000 -0.00002 -0.00002 1.92404 A4 1.93347 0.00000 0.00000 0.00002 0.00002 1.93349 A5 1.93684 0.00000 0.00000 0.00004 0.00004 1.93688 A6 1.91270 0.00000 0.00000 0.00002 0.00002 1.91272 A7 2.00461 0.00001 0.00000 0.00002 0.00002 2.00464 A8 1.94561 0.00000 0.00000 0.00001 0.00001 1.94561 A9 2.18049 0.00001 0.00000 0.00005 0.00005 2.18054 A10 2.15505 -0.00001 0.00000 -0.00006 -0.00006 2.15499 A11 2.16167 0.00001 0.00000 0.00007 0.00007 2.16174 A12 2.05969 -0.00001 0.00000 -0.00010 -0.00010 2.05960 A13 2.06097 0.00000 0.00000 0.00002 0.00002 2.06099 A14 2.13558 -0.00001 0.00000 -0.00006 -0.00006 2.13552 A15 2.09675 0.00000 0.00000 0.00002 0.00002 2.09677 A16 2.04870 0.00001 0.00000 0.00005 0.00005 2.04875 A17 2.07240 0.00001 0.00000 0.00005 0.00005 2.07245 A18 2.08169 -0.00001 0.00000 -0.00009 -0.00009 2.08159 A19 2.12895 0.00000 0.00000 0.00004 0.00004 2.12900 A20 2.09488 0.00000 0.00000 -0.00001 -0.00001 2.09487 A21 2.08791 0.00000 0.00000 0.00002 0.00002 2.08793 A22 2.10031 0.00000 0.00000 -0.00001 -0.00001 2.10030 A23 2.09926 0.00000 0.00000 -0.00001 -0.00001 2.09925 A24 2.09503 0.00000 0.00000 0.00002 0.00002 2.09506 A25 2.08889 0.00000 0.00000 -0.00002 -0.00002 2.08887 A26 2.10291 0.00000 0.00000 0.00001 0.00001 2.10291 A27 2.06807 0.00000 0.00000 -0.00002 -0.00002 2.06804 A28 2.11219 0.00000 0.00000 0.00002 0.00002 2.11221 A29 2.04428 0.00001 0.00000 0.00007 0.00007 2.04435 A30 2.04723 0.00001 0.00000 0.00002 0.00002 2.04725 A31 2.19105 -0.00002 0.00000 -0.00009 -0.00009 2.19096 D1 3.13681 0.00000 0.00000 -0.00041 -0.00041 3.13640 D2 -1.06301 0.00000 0.00000 -0.00042 -0.00042 -1.06343 D3 1.04272 0.00000 0.00000 -0.00045 -0.00045 1.04228 D4 3.05451 0.00000 0.00000 0.00009 0.00009 3.05460 D5 -0.15385 0.00000 0.00000 0.00003 0.00003 -0.15382 D6 -0.85716 0.00000 0.00000 -0.00048 -0.00048 -0.85764 D7 2.23919 0.00000 0.00000 -0.00048 -0.00048 2.23872 D8 2.35005 0.00000 0.00000 -0.00043 -0.00043 2.34963 D9 -0.83678 0.00000 0.00000 -0.00043 -0.00043 -0.83720 D10 3.06602 0.00000 0.00000 0.00003 0.00003 3.06605 D11 -0.14789 0.00000 0.00000 0.00015 0.00015 -0.14774 D12 -0.03031 0.00000 0.00000 0.00004 0.00004 -0.03027 D13 3.03897 0.00000 0.00000 0.00016 0.00016 3.03913 D14 -3.08013 0.00000 0.00000 -0.00001 -0.00001 -3.08014 D15 0.05546 0.00000 0.00000 0.00003 0.00003 0.05550 D16 0.01889 0.00000 0.00000 -0.00001 -0.00001 0.01887 D17 -3.12871 0.00000 0.00000 0.00003 0.00003 -3.12867 D18 0.01959 0.00000 0.00000 -0.00003 -0.00003 0.01956 D19 -3.13962 0.00000 0.00000 -0.00002 -0.00002 -3.13963 D20 -3.05158 0.00000 0.00000 -0.00014 -0.00014 -3.05172 D21 0.07240 0.00000 0.00000 -0.00013 -0.00013 0.07227 D22 -0.56073 0.00000 0.00000 0.00043 0.00043 -0.56030 D23 2.61664 0.00000 0.00000 0.00035 0.00035 2.61699 D24 2.51208 0.00000 0.00000 0.00054 0.00054 2.51262 D25 -0.59373 0.00000 0.00000 0.00046 0.00046 -0.59328 D26 0.00279 0.00000 0.00000 -0.00001 -0.00001 0.00278 D27 3.13092 0.00000 0.00000 0.00000 0.00000 3.13092 D28 -3.12069 0.00000 0.00000 -0.00002 -0.00002 -3.12071 D29 0.00743 0.00000 0.00000 -0.00001 -0.00001 0.00743 D30 -0.01354 0.00000 0.00000 0.00003 0.00003 -0.01350 D31 3.12979 0.00000 0.00000 0.00002 0.00002 3.12981 D32 -3.14157 0.00000 0.00000 0.00002 0.00002 -3.14154 D33 0.00176 0.00000 0.00000 0.00001 0.00001 0.00177 D34 0.00241 0.00000 0.00000 -0.00002 -0.00002 0.00239 D35 -3.13303 0.00000 0.00000 -0.00007 -0.00007 -3.13310 D36 -3.14091 0.00000 0.00000 -0.00001 -0.00001 -3.14092 D37 0.00684 0.00000 0.00000 -0.00006 -0.00006 0.00678 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 471 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 09 at Tue May 16 13:00:27 2017.