Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262261/Gau-18331.inp" -scrdir="/scratch/webmo-1704971/262261/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 18334. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 24-May-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB -------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) -------------------------------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 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=2,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 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; -------------------------------------------------------- C7H6O4N(+1) para arenium nitration of benzoic acid (H2O) -------------------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 5 B7 6 A6 1 D5 0 C 4 B8 5 A7 6 D6 0 O 9 B9 4 A8 5 D7 0 H 10 B10 9 A9 4 D8 0 O 9 B11 4 A10 5 D9 0 H 3 B12 4 A11 5 D10 0 H 2 B13 1 A12 6 D11 0 H 1 B14 2 A13 3 D12 0 N 1 B15 2 A14 3 D13 0 O 16 B16 1 A15 2 D14 0 O 16 B17 1 A16 2 D15 0 Variables: B1 1.46616 B2 1.36346 B3 1.41098 B4 1.41219 B5 1.46568 B6 1.08343 B7 1.0813 B8 1.51715 B9 1.33292 B10 0.97355 B11 1.19906 B12 1.08248 B13 1.08336 B14 1.11254 B15 1.59687 B16 1.20407 B17 1.20375 A1 119.96478 A2 119.70942 A3 122.31001 A4 117.72019 A5 118.00627 A6 120.85754 A7 121.2614 A8 111.92611 A9 109.31863 A10 121.49302 A11 118.5704 A12 118.07838 A13 105.457 A14 113.45034 A15 115.19923 A16 115.20657 D1 5.07397 D2 -0.42519 D3 -9.35723 D4 -172.6569 D5 177.36949 D6 -178.22899 D7 1.68527 D8 -179.92014 D9 -178.05868 D10 -178.2879 D11 172.72453 D12 107.81403 D13 -145.0317 D14 160.06255 D15 -21.86968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4662 estimate D2E/DX2 ! ! R2 R(1,6) 1.4657 estimate D2E/DX2 ! ! R3 R(1,15) 1.1125 estimate D2E/DX2 ! ! R4 R(1,16) 1.5969 estimate D2E/DX2 ! ! R5 R(2,3) 1.3635 estimate D2E/DX2 ! ! R6 R(2,14) 1.0834 estimate D2E/DX2 ! ! R7 R(3,4) 1.411 estimate D2E/DX2 ! ! R8 R(3,13) 1.0825 estimate D2E/DX2 ! ! R9 R(4,5) 1.4122 estimate D2E/DX2 ! ! R10 R(4,9) 1.5172 estimate D2E/DX2 ! ! R11 R(5,6) 1.3644 estimate D2E/DX2 ! ! R12 R(5,8) 1.0813 estimate D2E/DX2 ! ! R13 R(6,7) 1.0834 estimate D2E/DX2 ! ! R14 R(9,10) 1.3329 estimate D2E/DX2 ! ! R15 R(9,12) 1.1991 estimate D2E/DX2 ! ! R16 R(10,11) 0.9736 estimate D2E/DX2 ! ! R17 R(16,17) 1.2041 estimate D2E/DX2 ! ! R18 R(16,18) 1.2037 estimate D2E/DX2 ! ! A1 A(2,1,6) 117.7202 estimate D2E/DX2 ! ! A2 A(2,1,15) 105.457 estimate D2E/DX2 ! ! A3 A(2,1,16) 113.4503 estimate D2E/DX2 ! ! A4 A(6,1,15) 105.4056 estimate D2E/DX2 ! ! A5 A(6,1,16) 113.3197 estimate D2E/DX2 ! ! A6 A(15,1,16) 98.9015 estimate D2E/DX2 ! ! A7 A(1,2,3) 119.9648 estimate D2E/DX2 ! ! A8 A(1,2,14) 118.0784 estimate D2E/DX2 ! ! A9 A(3,2,14) 121.9228 estimate D2E/DX2 ! ! A10 A(2,3,4) 119.7094 estimate D2E/DX2 ! ! A11 A(2,3,13) 121.6844 estimate D2E/DX2 ! ! A12 A(4,3,13) 118.5704 estimate D2E/DX2 ! ! A13 A(3,4,5) 122.31 estimate D2E/DX2 ! ! A14 A(3,4,9) 116.4139 estimate D2E/DX2 ! ! A15 A(5,4,9) 121.2614 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.5122 estimate D2E/DX2 ! ! A17 A(4,5,8) 119.5918 estimate D2E/DX2 ! ! A18 A(6,5,8) 120.8575 estimate D2E/DX2 ! ! A19 A(1,6,5) 120.1055 estimate D2E/DX2 ! ! A20 A(1,6,7) 118.0063 estimate D2E/DX2 ! ! A21 A(5,6,7) 121.8589 estimate D2E/DX2 ! ! A22 A(4,9,10) 111.9261 estimate D2E/DX2 ! ! A23 A(4,9,12) 121.493 estimate D2E/DX2 ! ! A24 A(10,9,12) 126.5803 estimate D2E/DX2 ! ! A25 A(9,10,11) 109.3186 estimate D2E/DX2 ! ! A26 A(1,16,17) 115.1992 estimate D2E/DX2 ! ! A27 A(1,16,18) 115.2066 estimate D2E/DX2 ! ! A28 A(17,16,18) 129.5596 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -9.3572 estimate D2E/DX2 ! ! D2 D(6,1,2,14) 172.7245 estimate D2E/DX2 ! ! D3 D(15,1,2,3) 107.814 estimate D2E/DX2 ! ! D4 D(15,1,2,14) -70.1042 estimate D2E/DX2 ! ! D5 D(16,1,2,3) -145.0317 estimate D2E/DX2 ! ! D6 D(16,1,2,14) 37.0501 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 9.2744 estimate D2E/DX2 ! ! D8 D(2,1,6,7) -172.6569 estimate D2E/DX2 ! ! D9 D(15,1,6,5) -107.9245 estimate D2E/DX2 ! ! D10 D(15,1,6,7) 70.1442 estimate D2E/DX2 ! ! D11 D(16,1,6,5) 145.004 estimate D2E/DX2 ! ! D12 D(16,1,6,7) -36.9273 estimate D2E/DX2 ! ! D13 D(2,1,16,17) 160.0626 estimate D2E/DX2 ! ! D14 D(2,1,16,18) -21.8697 estimate D2E/DX2 ! ! D15 D(6,1,16,17) 22.4052 estimate D2E/DX2 ! ! D16 D(6,1,16,18) -159.527 estimate D2E/DX2 ! ! D17 D(15,1,16,17) -88.7149 estimate D2E/DX2 ! ! D18 D(15,1,16,18) 89.3529 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 5.074 estimate D2E/DX2 ! ! D20 D(1,2,3,13) -177.1319 estimate D2E/DX2 ! ! D21 D(14,2,3,4) -177.0901 estimate D2E/DX2 ! ! D22 D(14,2,3,13) 0.7041 estimate D2E/DX2 ! ! D23 D(2,3,4,5) -0.4252 estimate D2E/DX2 ! ! D24 D(2,3,4,9) 178.1969 estimate D2E/DX2 ! ! D25 D(13,3,4,5) -178.2879 estimate D2E/DX2 ! ! D26 D(13,3,4,9) 0.3342 estimate D2E/DX2 ! ! D27 D(3,4,5,6) 0.3274 estimate D2E/DX2 ! ! D28 D(3,4,5,8) 178.093 estimate D2E/DX2 ! ! D29 D(9,4,5,6) -178.229 estimate D2E/DX2 ! ! D30 D(9,4,5,8) -0.4634 estimate D2E/DX2 ! ! D31 D(3,4,9,10) -176.9524 estimate D2E/DX2 ! ! D32 D(3,4,9,12) 3.3036 estimate D2E/DX2 ! ! D33 D(5,4,9,10) 1.6853 estimate D2E/DX2 ! ! D34 D(5,4,9,12) -178.0587 estimate D2E/DX2 ! ! D35 D(4,5,6,1) -4.8939 estimate D2E/DX2 ! ! D36 D(4,5,6,7) 177.1138 estimate D2E/DX2 ! ! D37 D(8,5,6,1) 177.3695 estimate D2E/DX2 ! ! D38 D(8,5,6,7) -0.6229 estimate D2E/DX2 ! ! D39 D(4,9,10,11) -179.9201 estimate D2E/DX2 ! ! D40 D(12,9,10,11) -0.192 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 96 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.466160 3 6 0 1.181207 0.000000 2.147162 4 6 0 2.396721 0.108386 1.438895 5 6 0 2.443584 0.209859 0.031133 6 6 0 1.280198 0.210954 -0.681766 7 1 0 1.269258 0.333058 -1.758235 8 1 0 3.397949 0.322112 -0.464653 9 6 0 3.663288 0.143287 2.273368 10 8 0 4.750541 0.312074 1.520987 11 1 0 5.538503 0.327541 2.092545 12 8 0 3.631180 0.023069 3.465949 13 1 0 1.214267 -0.046092 3.228156 14 1 0 -0.955223 -0.034722 1.976075 15 1 0 -0.328046 -1.020885 -0.296508 16 7 0 -1.200507 0.839614 -0.635483 17 8 0 -1.038995 1.180006 -1.779087 18 8 0 -2.148040 1.007233 0.087765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466160 0.000000 3 C 2.450623 1.363456 0.000000 4 C 2.797577 2.399326 1.410980 0.000000 5 C 2.452776 2.841557 2.472896 1.412192 0.000000 6 C 1.465678 2.509381 2.838509 2.398823 1.364439 7 H 2.193931 3.481187 3.920562 3.397542 2.143842 8 H 3.444665 3.921460 3.440825 2.161396 1.081304 9 C 4.313747 3.753904 2.489415 1.517153 2.553375 10 O 4.997843 4.761096 3.637257 2.364043 2.748120 11 H 5.929675 5.583427 4.369931 3.216532 3.720456 12 O 5.019841 4.145499 2.782464 2.374893 3.639126 13 H 3.449285 2.140374 1.082482 2.150236 3.434776 14 H 2.195115 1.083361 2.143550 3.397731 3.923583 15 H 1.112537 2.063206 3.048208 3.422168 3.050248 16 N 1.596874 2.561849 3.757741 4.216371 3.757707 17 O 2.374253 3.606044 4.662311 4.827828 4.043073 18 O 2.374089 2.743824 4.042217 4.825799 4.660689 6 7 8 9 10 6 C 0.000000 7 H 1.083427 0.000000 8 H 2.131751 2.490943 0.000000 9 C 3.796908 4.692676 2.756654 0.000000 10 O 4.111646 4.782580 2.402576 1.332924 0.000000 11 H 5.083656 5.749347 3.334855 1.892902 0.973551 12 O 4.771369 5.741678 3.948855 1.199055 2.262602 13 H 3.918918 5.001088 4.305912 2.635372 3.943088 14 H 3.481607 4.362184 5.003458 4.631492 5.734381 15 H 2.062111 2.553662 3.964209 4.887771 5.556268 16 N 2.559541 2.759875 4.630635 5.709884 6.351664 17 O 2.742596 2.458819 4.706399 6.293540 6.720307 18 O 3.602646 3.942100 5.615385 6.268556 7.080099 11 12 13 14 15 11 H 0.000000 12 O 2.369984 0.000000 13 H 4.486450 2.429567 0.000000 14 H 6.504866 4.822672 2.504901 0.000000 15 H 6.476282 5.560701 3.968906 2.555485 0.000000 16 N 7.288251 6.390124 4.641478 2.764934 2.082678 17 O 7.679825 7.117545 5.626100 3.947636 2.747256 18 O 7.972708 6.766099 4.719816 2.464589 2.751964 16 17 18 16 N 0.000000 17 O 1.204070 0.000000 18 O 1.203745 2.178295 0.000000 Stoichiometry C7H6NO4(1+) Framework group C1[X(C7H6NO4)] Deg. of freedom 48 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 -1.421335 0.006543 0.508933 2 6 0 -0.698656 1.265152 0.300935 3 6 0 0.656194 1.255291 0.148302 4 6 0 1.343716 0.024828 0.083965 5 6 0 0.678880 -1.217283 0.181124 6 6 0 -0.676439 -1.243881 0.336355 7 1 0 -1.230165 -2.174550 0.368858 8 1 0 1.245374 -2.134300 0.095206 9 6 0 2.843951 0.100297 -0.128997 10 8 0 3.392290 -1.109467 -0.240714 11 1 0 4.352157 -1.016905 -0.374463 12 8 0 3.417556 1.152119 -0.177795 13 1 0 1.222716 2.171185 0.038951 14 1 0 -1.267618 2.187052 0.308231 15 1 0 -1.736082 0.018200 1.575955 16 7 0 -2.864530 -0.017953 -0.174144 17 8 0 -3.327024 -1.114660 -0.356128 18 8 0 -3.344389 1.063172 -0.397542 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6717060 0.4809273 0.4181846 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 384 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 552 primitive gaussians, 384 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 665.8175142740 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.421335 0.006543 0.508933 2 C 2 1.9255 1.100 -0.698656 1.265152 0.300935 3 C 3 1.9255 1.100 0.656194 1.255291 0.148302 4 C 4 1.9255 1.100 1.343716 0.024828 0.083965 5 C 5 1.9255 1.100 0.678880 -1.217283 0.181124 6 C 6 1.9255 1.100 -0.676439 -1.243881 0.336355 7 H 7 1.4430 1.100 -1.230165 -2.174550 0.368858 8 H 8 1.4430 1.100 1.245374 -2.134300 0.095206 9 C 9 1.9255 1.100 2.843951 0.100297 -0.128997 10 O 10 1.7500 1.100 3.392290 -1.109467 -0.240714 11 H 11 1.4430 1.100 4.352157 -1.016905 -0.374463 12 O 12 1.7500 1.100 3.417556 1.152119 -0.177795 13 H 13 1.4430 1.100 1.222716 2.171185 0.038951 14 H 14 1.4430 1.100 -1.267618 2.187052 0.308231 15 H 15 1.4430 1.100 -1.736082 0.018200 1.575955 16 N 16 1.8300 1.100 -2.864530 -0.017953 -0.174144 17 O 17 1.7500 1.100 -3.327024 -1.114660 -0.356128 18 O 18 1.7500 1.100 -3.344389 1.063172 -0.397542 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.81D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. Inv3: Mode=1 IEnd= 7892652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1441. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 645 190. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1441. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 1347 215. Error on total polarization charges = 0.00863 SCF Done: E(RB3LYP) = -625.872039879 A.U. after 14 cycles NFock= 14 Conv=0.82D-08 -V/T= 2.0038 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.22163 -19.22151 -19.21633 -19.16768 -14.61332 Alpha occ. eigenvalues -- -10.36213 -10.30698 -10.30182 -10.28299 -10.28198 Alpha occ. eigenvalues -- -10.25386 -10.25207 -1.30092 -1.16161 -1.13672 Alpha occ. eigenvalues -- -1.07857 -0.95520 -0.87172 -0.84027 -0.77086 Alpha occ. eigenvalues -- -0.69978 -0.68739 -0.65638 -0.61992 -0.60798 Alpha occ. eigenvalues -- -0.58855 -0.57684 -0.55180 -0.53749 -0.52684 Alpha occ. eigenvalues -- -0.50900 -0.50761 -0.50529 -0.47105 -0.44496 Alpha occ. eigenvalues -- -0.42086 -0.40870 -0.37900 -0.37492 -0.36635 Alpha occ. eigenvalues -- -0.35938 -0.33955 -0.33883 Alpha virt. eigenvalues -- -0.20248 -0.11715 -0.08151 -0.05374 -0.01415 Alpha virt. eigenvalues -- 0.00339 0.01812 0.02071 0.03262 0.03744 Alpha virt. eigenvalues -- 0.04336 0.04613 0.05637 0.06662 0.07364 Alpha virt. eigenvalues -- 0.07653 0.07897 0.09203 0.10452 0.11772 Alpha virt. eigenvalues -- 0.12015 0.12278 0.12486 0.12829 0.13440 Alpha virt. eigenvalues -- 0.14128 0.14346 0.15474 0.15878 0.16207 Alpha virt. eigenvalues -- 0.16859 0.17209 0.17501 0.18460 0.18680 Alpha virt. eigenvalues -- 0.19187 0.19521 0.20157 0.20459 0.21085 Alpha virt. eigenvalues -- 0.21867 0.22537 0.23219 0.23380 0.23716 Alpha virt. eigenvalues -- 0.24242 0.24924 0.25474 0.26306 0.26713 Alpha virt. eigenvalues -- 0.27244 0.27727 0.28506 0.29107 0.29626 Alpha virt. eigenvalues -- 0.29882 0.30348 0.31508 0.33084 0.33723 Alpha virt. eigenvalues -- 0.34601 0.36223 0.36662 0.37547 0.38931 Alpha virt. eigenvalues -- 0.40681 0.41676 0.42536 0.43507 0.44122 Alpha virt. eigenvalues -- 0.45496 0.46096 0.46702 0.47523 0.48614 Alpha virt. eigenvalues -- 0.49604 0.51192 0.51913 0.52598 0.54465 Alpha virt. eigenvalues -- 0.55459 0.55527 0.55741 0.57162 0.58950 Alpha virt. eigenvalues -- 0.59647 0.60006 0.60845 0.62919 0.63281 Alpha virt. eigenvalues -- 0.64092 0.64809 0.65944 0.67017 0.67693 Alpha virt. eigenvalues -- 0.68863 0.69845 0.72058 0.72207 0.74792 Alpha virt. eigenvalues -- 0.75607 0.77484 0.80024 0.80068 0.81460 Alpha virt. eigenvalues -- 0.82482 0.83652 0.85137 0.86406 0.89933 Alpha virt. eigenvalues -- 0.90713 0.92742 0.93026 0.94922 0.97004 Alpha virt. eigenvalues -- 0.98633 0.99584 1.01157 1.02747 1.03021 Alpha virt. eigenvalues -- 1.03621 1.05049 1.05884 1.07035 1.08012 Alpha virt. eigenvalues -- 1.09384 1.09702 1.10515 1.11543 1.12169 Alpha virt. eigenvalues -- 1.13642 1.15243 1.16026 1.17570 1.17942 Alpha virt. eigenvalues -- 1.19756 1.22828 1.23296 1.24872 1.25616 Alpha virt. eigenvalues -- 1.26393 1.27226 1.27346 1.28979 1.29745 Alpha virt. eigenvalues -- 1.31657 1.34756 1.38340 1.41972 1.44243 Alpha virt. eigenvalues -- 1.44328 1.44666 1.47518 1.48088 1.49847 Alpha virt. eigenvalues -- 1.50978 1.52440 1.54949 1.57498 1.59498 Alpha virt. eigenvalues -- 1.60999 1.64250 1.65538 1.66490 1.68235 Alpha virt. eigenvalues -- 1.68935 1.72232 1.72475 1.75065 1.76578 Alpha virt. eigenvalues -- 1.77851 1.79234 1.81423 1.84736 1.88038 Alpha virt. eigenvalues -- 1.89290 1.93654 1.98874 1.99754 2.01175 Alpha virt. eigenvalues -- 2.02935 2.07094 2.13980 2.16790 2.17342 Alpha virt. eigenvalues -- 2.24106 2.26376 2.28694 2.31199 2.32866 Alpha virt. eigenvalues -- 2.34449 2.44265 2.46906 2.48122 2.51458 Alpha virt. eigenvalues -- 2.55133 2.55559 2.56105 2.56717 2.62455 Alpha virt. eigenvalues -- 2.63147 2.67473 2.69496 2.70924 2.71879 Alpha virt. eigenvalues -- 2.72752 2.74759 2.79270 2.83395 2.86205 Alpha virt. eigenvalues -- 2.88900 2.90296 2.93806 2.94969 2.98229 Alpha virt. eigenvalues -- 3.02127 3.05815 3.09031 3.09215 3.12309 Alpha virt. eigenvalues -- 3.14142 3.18249 3.22218 3.25712 3.26832 Alpha virt. eigenvalues -- 3.28512 3.30715 3.34257 3.36115 3.37641 Alpha virt. eigenvalues -- 3.40194 3.41520 3.42531 3.45363 3.48974 Alpha virt. eigenvalues -- 3.49441 3.50949 3.52172 3.53917 3.56582 Alpha virt. eigenvalues -- 3.57443 3.58485 3.60221 3.60994 3.64619 Alpha virt. eigenvalues -- 3.66923 3.70064 3.71500 3.73635 3.75748 Alpha virt. eigenvalues -- 3.76735 3.81194 3.82394 3.86879 3.88053 Alpha virt. eigenvalues -- 3.94990 3.98302 4.01183 4.05025 4.07061 Alpha virt. eigenvalues -- 4.22033 4.36156 4.44048 4.46857 4.53424 Alpha virt. eigenvalues -- 4.64416 4.74330 4.79139 4.79740 4.90891 Alpha virt. eigenvalues -- 4.92879 4.95083 4.99688 5.00333 5.00987 Alpha virt. eigenvalues -- 5.07340 5.08808 5.22481 5.26318 5.34995 Alpha virt. eigenvalues -- 5.49659 5.85297 5.92043 6.10642 6.28939 Alpha virt. eigenvalues -- 6.67344 6.69775 6.72138 6.75585 6.76313 Alpha virt. eigenvalues -- 6.77223 6.83170 6.88684 6.92257 6.92366 Alpha virt. eigenvalues -- 6.97138 6.97781 7.04215 7.11343 7.15113 Alpha virt. eigenvalues -- 7.19237 7.21305 7.21967 7.28638 7.32584 Alpha virt. eigenvalues -- 23.65551 23.82543 23.87873 23.91594 24.02573 Alpha virt. eigenvalues -- 24.11910 24.17461 35.49103 49.88944 49.89627 Alpha virt. eigenvalues -- 49.96562 50.00346 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.499659 -0.845115 0.605561 -1.692752 0.626854 -0.886646 2 C -0.845115 8.176158 -2.023543 0.386638 -0.233769 -0.191415 3 C 0.605561 -2.023543 9.948183 -0.733469 -1.574983 -0.113410 4 C -1.692752 0.386638 -0.733469 7.492286 -0.698198 0.665392 5 C 0.626854 -0.233769 -1.574983 -0.698198 11.616638 -3.488950 6 C -0.886646 -0.191415 -0.113410 0.665392 -3.488950 9.436784 7 H -0.011075 0.005858 -0.007140 0.011612 -0.035131 0.398175 8 H 0.014324 -0.001765 -0.013980 -0.088907 0.476559 -0.033110 9 C -0.131503 -0.004478 0.126975 -0.348357 0.026041 -0.158612 10 O 0.008504 -0.022323 0.030530 0.177074 -0.123840 0.068324 11 H -0.002986 0.008128 0.004168 -0.050127 -0.012571 -0.008775 12 O 0.003115 0.104568 -0.098259 -0.028693 0.003106 0.012443 13 H 0.019000 -0.034568 0.466074 -0.081586 -0.001201 -0.009279 14 H -0.020176 0.413556 -0.053495 0.018278 -0.004812 0.007704 15 H 0.429332 -0.053829 0.005049 -0.009042 -0.002593 -0.046595 16 N -0.089661 0.104271 -0.063922 0.063650 -0.098449 0.118325 17 O -0.196023 -0.041821 -0.000518 0.010474 0.128155 0.066075 18 O -0.181392 0.075087 0.105993 0.008170 -0.000929 -0.038563 7 8 9 10 11 12 1 C -0.011075 0.014324 -0.131503 0.008504 -0.002986 0.003115 2 C 0.005858 -0.001765 -0.004478 -0.022323 0.008128 0.104568 3 C -0.007140 -0.013980 0.126975 0.030530 0.004168 -0.098259 4 C 0.011612 -0.088907 -0.348357 0.177074 -0.050127 -0.028693 5 C -0.035131 0.476559 0.026041 -0.123840 -0.012571 0.003106 6 C 0.398175 -0.033110 -0.158612 0.068324 -0.008775 0.012443 7 H 0.455561 -0.004054 -0.000096 0.000003 -0.000002 0.000001 8 H -0.004054 0.471444 -0.006353 0.009223 -0.000158 0.000013 9 C -0.000096 -0.006353 5.358546 0.143085 0.056748 0.327627 10 O 0.000003 0.009223 0.143085 7.912784 0.260230 -0.064316 11 H -0.000002 -0.000158 0.056748 0.260230 0.375782 0.011098 12 O 0.000001 0.000013 0.327627 -0.064316 0.011098 8.183467 13 H 0.000048 -0.000139 -0.010546 0.000387 -0.000041 0.005956 14 H -0.000149 0.000044 0.000852 0.000023 -0.000001 0.000024 15 H -0.000435 -0.000186 -0.000523 -0.000009 0.000001 0.000009 16 N -0.012043 0.000080 -0.000771 0.000031 0.000007 0.000061 17 O 0.003193 0.000027 0.000682 -0.000006 0.000000 0.000011 18 O -0.000228 0.000023 0.000003 0.000006 -0.000000 -0.000030 13 14 15 16 17 18 1 C 0.019000 -0.020176 0.429332 -0.089661 -0.196023 -0.181392 2 C -0.034568 0.413556 -0.053829 0.104271 -0.041821 0.075087 3 C 0.466074 -0.053495 0.005049 -0.063922 -0.000518 0.105993 4 C -0.081586 0.018278 -0.009042 0.063650 0.010474 0.008170 5 C -0.001201 -0.004812 -0.002593 -0.098449 0.128155 -0.000929 6 C -0.009279 0.007704 -0.046595 0.118325 0.066075 -0.038563 7 H 0.000048 -0.000149 -0.000435 -0.012043 0.003193 -0.000228 8 H -0.000139 0.000044 -0.000186 0.000080 0.000027 0.000023 9 C -0.010546 0.000852 -0.000523 -0.000771 0.000682 0.000003 10 O 0.000387 0.000023 -0.000009 0.000031 -0.000006 0.000006 11 H -0.000041 -0.000001 0.000001 0.000007 0.000000 -0.000000 12 O 0.005956 0.000024 0.000009 0.000061 0.000011 -0.000030 13 H 0.472300 -0.004011 -0.000208 -0.000018 0.000024 0.000079 14 H -0.004011 0.455998 -0.000307 -0.011233 -0.000218 0.002752 15 H -0.000208 -0.000307 0.406838 -0.003354 -0.004211 -0.003753 16 N -0.000018 -0.011233 -0.003354 5.753454 0.475884 0.475050 17 O 0.000024 -0.000218 -0.004211 0.475884 7.781737 -0.045758 18 O 0.000079 0.002752 -0.003753 0.475050 -0.045758 7.780514 Mulliken charges: 1 1 C -0.149021 2 C 0.178360 3 C -0.609815 4 C 0.897559 5 C -0.601926 6 C 0.202134 7 H 0.195902 8 H 0.176913 9 C 0.620679 10 O -0.399710 11 H 0.358498 12 O -0.460199 13 H 0.177730 14 H 0.195171 15 H 0.283816 16 N 0.288638 17 O -0.177707 18 O -0.177023 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.134795 2 C 0.373531 3 C -0.432085 4 C 0.897559 5 C -0.425013 6 C 0.398036 9 C 0.620679 10 O -0.041212 12 O -0.460199 16 N 0.288638 17 O -0.177707 18 O -0.177023 Electronic spatial extent (au): = 2407.1484 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2374 Y= -1.8589 Z= 2.7892 Tot= 4.0301 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.3352 YY= -57.4223 ZZ= -61.9910 XY= -9.1525 XZ= -7.4716 YZ= 0.4983 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2476 YY= 1.1605 ZZ= -3.4081 XY= -9.1525 XZ= -7.4716 YZ= 0.4983 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 102.5869 YYY= -3.4079 ZZZ= 0.4592 XYY= -3.0469 XXY= -40.9899 XXZ= 8.0762 XZZ= -5.8509 YZZ= -0.5253 YYZ= 3.0240 XYZ= 2.8836 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2086.1858 YYYY= -414.4923 ZZZZ= -90.8544 XXXY= -194.0485 XXXZ= -87.9415 YYYX= -17.1276 YYYZ= 0.0654 ZZZX= -8.4987 ZZZY= 0.5789 XXYY= -492.7650 XXZZ= -380.6039 YYZZ= -99.5597 XXYZ= 15.2640 YYXZ= -6.3400 ZZXY= -1.8111 N-N= 6.658175142740D+02 E-N=-2.780774514870D+03 KE= 6.235288644232D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.003307521 0.003527885 -0.001691699 2 6 -0.001382043 0.001022166 0.000703063 3 6 0.001274896 -0.000505311 -0.000836883 4 6 -0.002838514 -0.000310513 -0.001657334 5 6 0.000731139 -0.000708283 0.001847904 6 6 -0.000356963 0.001073748 -0.001158715 7 1 0.000772967 -0.000332675 0.001242200 8 1 -0.001253384 -0.000171550 -0.000189190 9 6 -0.001495994 0.000775612 -0.009695435 10 8 -0.001061958 -0.000316822 0.003328967 11 1 -0.000122586 -0.000096952 -0.000394888 12 8 0.002699805 -0.000347167 0.006616727 13 1 -0.001162397 -0.000002315 -0.001385508 14 1 0.001416424 -0.000209574 -0.000074076 15 1 0.001799102 -0.001070059 0.000961443 16 7 0.014913002 -0.009432209 0.007762930 17 8 -0.004705353 0.003629356 -0.003644404 18 8 -0.005920622 0.003474664 -0.001735102 ------------------------------------------------------------------- Cartesian Forces: Max 0.014913002 RMS 0.003589216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008771374 RMS 0.001851930 Search for a local minimum. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00237 0.00539 0.01275 0.01304 Eigenvalues --- 0.01576 0.01700 0.01822 0.02045 0.02058 Eigenvalues --- 0.02274 0.02313 0.02579 0.03713 0.06771 Eigenvalues --- 0.07012 0.15981 0.15985 0.15991 0.15993 Eigenvalues --- 0.16000 0.19265 0.21064 0.21946 0.23398 Eigenvalues --- 0.24021 0.24993 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.30642 0.32333 0.34584 0.35583 Eigenvalues --- 0.35591 0.35617 0.35696 0.35837 0.42041 Eigenvalues --- 0.42930 0.49151 0.52160 0.52658 0.58820 Eigenvalues --- 1.02804 1.02963 1.05299 RFO step: Lambda=-1.03792767D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01230315 RMS(Int)= 0.00015736 Iteration 2 RMS(Cart)= 0.00016751 RMS(Int)= 0.00002784 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77064 -0.00107 0.00000 -0.00283 -0.00283 2.76781 R2 2.76973 -0.00096 0.00000 -0.00255 -0.00255 2.76718 R3 2.10239 0.00020 0.00000 0.00063 0.00063 2.10302 R4 3.01765 -0.00542 0.00000 -0.02245 -0.02245 2.99520 R5 2.57656 -0.00205 0.00000 -0.00391 -0.00390 2.57265 R6 2.04726 -0.00128 0.00000 -0.00358 -0.00358 2.04367 R7 2.66637 -0.00158 0.00000 -0.00367 -0.00367 2.66270 R8 2.04559 -0.00142 0.00000 -0.00396 -0.00396 2.04163 R9 2.66866 -0.00230 0.00000 -0.00535 -0.00535 2.66331 R10 2.86700 -0.00006 0.00000 -0.00021 -0.00021 2.86680 R11 2.57842 -0.00192 0.00000 -0.00369 -0.00369 2.57473 R12 2.04337 -0.00104 0.00000 -0.00288 -0.00288 2.04048 R13 2.04738 -0.00128 0.00000 -0.00358 -0.00358 2.04380 R14 2.51886 -0.00266 0.00000 -0.00451 -0.00451 2.51435 R15 2.26589 0.00654 0.00000 0.00620 0.00620 2.27209 R16 1.83974 -0.00034 0.00000 -0.00064 -0.00064 1.83911 R17 2.27536 0.00384 0.00000 0.00373 0.00373 2.27910 R18 2.27475 0.00411 0.00000 0.00399 0.00399 2.27874 A1 2.05460 0.00102 0.00000 0.00382 0.00380 2.05841 A2 1.84057 -0.00064 0.00000 -0.00836 -0.00837 1.83221 A3 1.98008 -0.00066 0.00000 -0.00162 -0.00161 1.97847 A4 1.83967 -0.00071 0.00000 -0.00872 -0.00873 1.83094 A5 1.97780 -0.00031 0.00000 0.00017 0.00017 1.97797 A6 1.72616 0.00130 0.00000 0.01490 0.01491 1.74107 A7 2.09378 -0.00099 0.00000 -0.00461 -0.00469 2.08909 A8 2.06086 0.00112 0.00000 0.00587 0.00581 2.06666 A9 2.12795 -0.00014 0.00000 -0.00197 -0.00203 2.12592 A10 2.08932 0.00001 0.00000 -0.00027 -0.00028 2.08905 A11 2.12379 -0.00115 0.00000 -0.00693 -0.00693 2.11687 A12 2.06944 0.00114 0.00000 0.00724 0.00724 2.07669 A13 2.13471 0.00084 0.00000 0.00288 0.00288 2.13759 A14 2.03181 0.00116 0.00000 0.00481 0.00481 2.03662 A15 2.11641 -0.00200 0.00000 -0.00777 -0.00777 2.10864 A16 2.08588 -0.00004 0.00000 -0.00059 -0.00060 2.08528 A17 2.08727 0.00079 0.00000 0.00506 0.00507 2.09234 A18 2.10936 -0.00074 0.00000 -0.00444 -0.00444 2.10492 A19 2.09624 -0.00087 0.00000 -0.00416 -0.00424 2.09199 A20 2.05960 0.00119 0.00000 0.00647 0.00641 2.06600 A21 2.12684 -0.00033 0.00000 -0.00298 -0.00304 2.12380 A22 1.95348 0.00041 0.00000 0.00163 0.00163 1.95511 A23 2.12045 0.00308 0.00000 0.01228 0.01228 2.13274 A24 2.20924 -0.00349 0.00000 -0.01390 -0.01390 2.19534 A25 1.90797 0.00045 0.00000 0.00281 0.00281 1.91078 A26 2.01061 0.00447 0.00000 0.01803 0.01795 2.02855 A27 2.01073 0.00432 0.00000 0.01743 0.01735 2.02808 A28 2.26124 -0.00877 0.00000 -0.03470 -0.03478 2.22646 D1 -0.16331 -0.00021 0.00000 -0.01991 -0.01993 -0.18324 D2 3.01461 0.00018 0.00000 0.00156 0.00157 3.01618 D3 1.88171 -0.00099 0.00000 -0.03490 -0.03491 1.84680 D4 -1.22355 -0.00060 0.00000 -0.01343 -0.01341 -1.23696 D5 -2.53128 -0.00009 0.00000 -0.02267 -0.02269 -2.55397 D6 0.64665 0.00030 0.00000 -0.00120 -0.00119 0.64546 D7 0.16187 0.00025 0.00000 0.02081 0.02083 0.18270 D8 -3.01343 -0.00014 0.00000 -0.00109 -0.00112 -3.01455 D9 -1.88364 0.00099 0.00000 0.03560 0.03562 -1.84802 D10 1.22425 0.00060 0.00000 0.01370 0.01367 1.23791 D11 2.53080 -0.00001 0.00000 0.02281 0.02284 2.55364 D12 -0.64450 -0.00040 0.00000 0.00091 0.00089 -0.64362 D13 2.79362 0.00021 0.00000 -0.01058 -0.01058 2.78303 D14 -0.38170 0.00028 0.00000 0.00985 0.00985 -0.37185 D15 0.39105 -0.00029 0.00000 -0.01492 -0.01491 0.37614 D16 -2.78427 -0.00022 0.00000 0.00551 0.00552 -2.77875 D17 -1.54837 -0.00005 0.00000 -0.01282 -0.01283 -1.56120 D18 1.55950 0.00002 0.00000 0.00761 0.00760 1.56710 D19 0.08856 0.00003 0.00000 0.00913 0.00909 0.09765 D20 -3.09153 0.00013 0.00000 0.01042 0.01038 -3.08115 D21 -3.09081 -0.00035 0.00000 -0.01302 -0.01299 -3.10380 D22 0.01229 -0.00026 0.00000 -0.01173 -0.01170 0.00058 D23 -0.00742 -0.00002 0.00000 0.00083 0.00083 -0.00659 D24 3.11012 -0.00007 0.00000 -0.00288 -0.00289 3.10724 D25 -3.11171 -0.00007 0.00000 -0.00012 -0.00012 -3.11183 D26 0.00583 -0.00011 0.00000 -0.00382 -0.00384 0.00200 D27 0.00571 0.00006 0.00000 0.00000 0.00000 0.00571 D28 3.10831 0.00009 0.00000 0.00067 0.00067 3.10898 D29 -3.11068 0.00006 0.00000 0.00370 0.00369 -3.10699 D30 -0.00809 0.00009 0.00000 0.00437 0.00436 -0.00372 D31 -3.08840 0.00000 0.00000 0.00174 0.00174 -3.08666 D32 0.05766 -0.00002 0.00000 -0.00032 -0.00033 0.05733 D33 0.02941 0.00000 0.00000 -0.00177 -0.00176 0.02765 D34 -3.10771 -0.00002 0.00000 -0.00383 -0.00383 -3.11154 D35 -0.08541 -0.00010 0.00000 -0.01078 -0.01075 -0.09616 D36 3.09122 0.00028 0.00000 0.01180 0.01177 3.10299 D37 3.09568 -0.00017 0.00000 -0.01167 -0.01164 3.08404 D38 -0.01087 0.00021 0.00000 0.01091 0.01087 0.00000 D39 -3.14020 0.00005 0.00000 0.00166 0.00167 -3.13853 D40 -0.00335 0.00010 0.00000 0.00393 0.00391 0.00056 Item Value Threshold Converged? Maximum Force 0.008771 0.000450 NO RMS Force 0.001852 0.000300 NO Maximum Displacement 0.056518 0.001800 NO RMS Displacement 0.012365 0.001200 NO Predicted change in Energy=-5.241862D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003797 0.006197 0.002469 2 6 0 -0.003409 0.013359 1.467096 3 6 0 1.175789 0.004792 2.147392 4 6 0 2.390221 0.108499 1.440434 5 6 0 2.441578 0.214908 0.036035 6 6 0 1.281474 0.225796 -0.678398 7 1 0 1.277616 0.341342 -1.753732 8 1 0 3.394175 0.322614 -0.460833 9 6 0 3.660618 0.138359 2.269060 10 8 0 4.744178 0.304980 1.515092 11 1 0 5.535323 0.315847 2.081764 12 8 0 3.648107 0.019210 3.465413 13 1 0 1.200755 -0.046010 3.226292 14 1 0 -0.956054 -0.029573 1.977186 15 1 0 -0.298138 -1.026580 -0.281587 16 7 0 -1.195938 0.821910 -0.635846 17 8 0 -1.049139 1.179494 -1.778268 18 8 0 -2.155068 1.000350 0.072897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464663 0.000000 3 C 2.444230 1.361390 0.000000 4 C 2.788051 2.395668 1.409039 0.000000 5 C 2.446929 2.840162 2.470668 1.409360 0.000000 6 C 1.464330 2.509821 2.836389 2.394270 1.362488 7 H 2.195262 3.481713 3.916937 3.390398 2.138704 8 H 3.436486 3.918690 3.438762 2.160691 1.079778 9 C 4.304328 3.752848 2.491389 1.517044 2.545255 10 O 4.984828 4.756777 3.636388 2.363322 2.738192 11 H 5.917528 5.580938 4.371110 3.216515 3.710318 12 O 5.027241 4.162557 2.801740 2.385539 3.640694 13 H 3.439254 2.132676 1.080384 2.151277 3.432996 14 H 2.195928 1.081465 2.138902 3.391861 3.920680 15 H 1.112870 2.055780 3.022602 3.388368 3.024602 16 N 1.584991 2.549165 3.746890 4.204810 3.748519 17 O 2.378303 3.603583 4.662728 4.830762 4.050583 18 O 2.377814 2.747286 4.048367 4.829618 4.663414 6 7 8 9 10 6 C 0.000000 7 H 1.081530 0.000000 8 H 2.126080 2.480274 0.000000 9 C 3.788863 4.680038 2.749047 0.000000 10 O 4.099755 4.764828 2.393136 1.330538 0.000000 11 H 5.071671 5.730598 3.324058 1.892380 0.973214 12 O 4.776485 5.741295 3.946131 1.202337 2.255391 13 H 3.914971 4.995657 4.306027 2.645980 3.950600 14 H 3.481935 4.364241 4.999246 4.628936 5.728708 15 H 2.054527 2.553707 3.935179 4.851251 5.515982 16 N 2.548476 2.756644 4.620505 5.700163 6.338670 17 O 2.747910 2.473235 4.713058 6.296558 6.721125 18 O 3.601972 3.943880 5.615897 6.276015 7.082589 11 12 13 14 15 11 H 0.000000 12 O 2.358827 0.000000 13 H 4.497707 2.459871 0.000000 14 H 6.501402 4.838956 2.492461 0.000000 15 H 6.435590 5.541349 3.938707 2.555177 0.000000 16 N 7.276770 6.397611 4.627476 2.758714 2.085295 17 O 7.681203 7.134884 5.622233 3.946384 2.769625 18 O 7.977858 6.793280 4.722321 2.474812 2.771695 16 17 18 16 N 0.000000 17 O 1.206046 0.000000 18 O 1.205856 2.163790 0.000000 Stoichiometry C7H6NO4(1+) Framework group C1[X(C7H6NO4)] Deg. of freedom 48 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 -1.415999 0.006680 0.501896 2 6 0 -0.701450 1.266857 0.286004 3 6 0 0.652254 1.258444 0.141791 4 6 0 1.340306 0.030225 0.083020 5 6 0 0.680778 -1.211823 0.175952 6 6 0 -0.673528 -1.242552 0.321847 7 1 0 -1.219609 -2.175259 0.361356 8 1 0 1.245936 -2.128368 0.095559 9 6 0 2.841473 0.099416 -0.124662 10 8 0 3.386366 -1.109608 -0.232753 11 1 0 4.347041 -1.022275 -0.361679 12 8 0 3.433457 1.144605 -0.177118 13 1 0 1.211040 2.177117 0.036770 14 1 0 -1.267406 2.188296 0.300474 15 1 0 -1.700545 0.018048 1.577714 16 7 0 -2.857363 -0.019273 -0.156886 17 8 0 -3.333662 -1.109576 -0.354180 18 8 0 -3.355901 1.053814 -0.389335 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6922907 0.4804226 0.4178552 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 384 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 552 primitive gaussians, 384 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 666.2202845215 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.415999 0.006680 0.501896 2 C 2 1.9255 1.100 -0.701450 1.266857 0.286004 3 C 3 1.9255 1.100 0.652254 1.258444 0.141791 4 C 4 1.9255 1.100 1.340306 0.030225 0.083020 5 C 5 1.9255 1.100 0.680778 -1.211823 0.175952 6 C 6 1.9255 1.100 -0.673528 -1.242552 0.321847 7 H 7 1.4430 1.100 -1.219609 -2.175259 0.361356 8 H 8 1.4430 1.100 1.245936 -2.128368 0.095559 9 C 9 1.9255 1.100 2.841473 0.099416 -0.124662 10 O 10 1.7500 1.100 3.386366 -1.109608 -0.232753 11 H 11 1.4430 1.100 4.347041 -1.022275 -0.361679 12 O 12 1.7500 1.100 3.433457 1.144605 -0.177118 13 H 13 1.4430 1.100 1.211040 2.177117 0.036770 14 H 14 1.4430 1.100 -1.267406 2.188296 0.300474 15 H 15 1.4430 1.100 -1.700545 0.018048 1.577714 16 N 16 1.8300 1.100 -2.857363 -0.019273 -0.156886 17 O 17 1.7500 1.100 -3.333662 -1.109576 -0.354180 18 O 18 1.7500 1.100 -3.355901 1.053814 -0.389335 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.81D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262261/Gau-18334.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000456 -0.000208 0.000044 Ang= 0.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. Inv3: Mode=1 IEnd= 7912128. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 1.65D-15 for 1269 289. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 210. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1419 418. Error on total polarization charges = 0.00862 SCF Done: E(RB3LYP) = -625.872634916 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0037 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.005708558 0.004605691 -0.003056770 2 6 -0.001076708 -0.000609486 0.000383378 3 6 0.001380365 -0.000375887 -0.000083793 4 6 -0.000213047 0.000145340 0.000692540 5 6 0.000873560 -0.000404472 0.000783485 6 6 -0.000352580 -0.000529178 -0.001193837 7 1 0.000023633 0.000317897 0.000007528 8 1 -0.000124543 0.000022043 -0.000145916 9 6 0.000596389 0.000298839 -0.003015408 10 8 -0.000400320 -0.000112685 0.000251888 11 1 -0.000263767 -0.000083333 0.000035553 12 8 -0.000446889 -0.000235774 0.002027736 13 1 -0.000242405 0.000076579 0.000128193 14 1 0.000004461 0.000333457 0.000019294 15 1 0.001327225 -0.001289260 0.000672998 16 7 0.007006632 -0.001624824 0.003845788 17 8 0.000915851 0.000055145 -0.004143688 18 8 -0.003299298 -0.000590091 0.002791030 ------------------------------------------------------------------- Cartesian Forces: Max 0.007006632 RMS 0.001889430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005634665 RMS 0.000983066 Search for a local minimum. Step number 2 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.95D-04 DEPred=-5.24D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 5.0454D-01 3.0268D-01 Trust test= 1.14D+00 RLast= 1.01D-01 DXMaxT set to 3.03D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00245 0.00539 0.01220 0.01258 Eigenvalues --- 0.01564 0.01699 0.01853 0.02046 0.02061 Eigenvalues --- 0.02272 0.02310 0.02578 0.03620 0.06180 Eigenvalues --- 0.06978 0.15199 0.15960 0.15983 0.15989 Eigenvalues --- 0.16029 0.17740 0.19283 0.21350 0.21936 Eigenvalues --- 0.23404 0.24987 0.24997 0.25000 0.25000 Eigenvalues --- 0.30437 0.32113 0.33413 0.34938 0.35587 Eigenvalues --- 0.35613 0.35644 0.35813 0.37024 0.42348 Eigenvalues --- 0.43036 0.49140 0.52647 0.53487 0.58579 Eigenvalues --- 0.98537 1.02881 1.05928 RFO step: Lambda=-1.27859480D-03 EMin= 2.29481865D-03 Quartic linear search produced a step of 0.16211. Iteration 1 RMS(Cart)= 0.06319038 RMS(Int)= 0.00845273 Iteration 2 RMS(Cart)= 0.00838816 RMS(Int)= 0.00478339 Iteration 3 RMS(Cart)= 0.00014159 RMS(Int)= 0.00478190 Iteration 4 RMS(Cart)= 0.00000245 RMS(Int)= 0.00478190 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00478190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76781 0.00044 -0.00046 -0.00166 -0.00212 2.76569 R2 2.76718 0.00032 -0.00041 -0.00172 -0.00214 2.76504 R3 2.10302 0.00067 0.00010 0.00309 0.00319 2.10621 R4 2.99520 -0.00563 -0.00364 -0.05120 -0.05484 2.94036 R5 2.57265 0.00063 -0.00063 -0.00284 -0.00347 2.56919 R6 2.04367 -0.00001 -0.00058 -0.00389 -0.00447 2.03920 R7 2.66270 -0.00037 -0.00059 -0.00495 -0.00554 2.65716 R8 2.04163 0.00012 -0.00064 -0.00389 -0.00453 2.03710 R9 2.66331 -0.00002 -0.00087 -0.00581 -0.00668 2.65663 R10 2.86680 -0.00082 -0.00003 -0.00330 -0.00333 2.86346 R11 2.57473 0.00073 -0.00060 -0.00234 -0.00294 2.57179 R12 2.04048 -0.00004 -0.00047 -0.00323 -0.00370 2.03679 R13 2.04380 0.00003 -0.00058 -0.00377 -0.00435 2.03944 R14 2.51435 -0.00071 -0.00073 -0.00626 -0.00699 2.50736 R15 2.27209 0.00204 0.00101 0.00894 0.00995 2.28204 R16 1.83911 -0.00020 -0.00010 -0.00112 -0.00122 1.83789 R17 2.27910 0.00404 0.00061 0.00858 0.00919 2.28828 R18 2.27874 0.00419 0.00065 0.00902 0.00967 2.28840 A1 2.05841 0.00038 0.00062 0.00622 0.00675 2.06516 A2 1.83221 -0.00052 -0.00136 -0.01875 -0.02018 1.81203 A3 1.97847 -0.00011 -0.00026 0.00066 0.00038 1.97885 A4 1.83094 -0.00053 -0.00142 -0.01932 -0.02082 1.81012 A5 1.97797 -0.00009 0.00003 0.00270 0.00271 1.98068 A6 1.74107 0.00085 0.00242 0.02733 0.02981 1.77088 A7 2.08909 -0.00036 -0.00076 -0.00716 -0.00805 2.08105 A8 2.06666 0.00022 0.00094 0.00744 0.00828 2.07494 A9 2.12592 0.00015 -0.00033 -0.00141 -0.00183 2.12409 A10 2.08905 0.00006 -0.00004 -0.00020 -0.00025 2.08879 A11 2.11687 -0.00027 -0.00112 -0.00922 -0.01034 2.10652 A12 2.07669 0.00021 0.00117 0.00938 0.01056 2.08724 A13 2.13759 0.00034 0.00047 0.00456 0.00501 2.14260 A14 2.03662 -0.00014 0.00078 0.00461 0.00539 2.04201 A15 2.10864 -0.00020 -0.00126 -0.00919 -0.01045 2.09820 A16 2.08528 0.00002 -0.00010 -0.00061 -0.00073 2.08456 A17 2.09234 0.00019 0.00082 0.00679 0.00762 2.09996 A18 2.10492 -0.00021 -0.00072 -0.00622 -0.00693 2.09799 A19 2.09199 -0.00042 -0.00069 -0.00686 -0.00769 2.08431 A20 2.06600 0.00027 0.00104 0.00831 0.00925 2.07525 A21 2.12380 0.00015 -0.00049 -0.00256 -0.00314 2.12066 A22 1.95511 0.00028 0.00026 0.00304 0.00330 1.95841 A23 2.13274 -0.00062 0.00199 0.01036 0.01235 2.14509 A24 2.19534 0.00034 -0.00225 -0.01340 -0.01566 2.17969 A25 1.91078 -0.00033 0.00046 0.00064 0.00110 1.91188 A26 2.02855 -0.00065 0.00291 0.01431 -0.00704 2.02152 A27 2.02808 -0.00069 0.00281 0.01351 -0.00794 2.02015 A28 2.22646 0.00133 -0.00564 -0.03323 -0.06568 2.16078 D1 -0.18324 0.00014 -0.00323 -0.02440 -0.02768 -0.21093 D2 3.01618 0.00012 0.00025 -0.00266 -0.00240 3.01378 D3 1.84680 -0.00069 -0.00566 -0.05890 -0.06456 1.78224 D4 -1.23696 -0.00072 -0.00217 -0.03716 -0.03927 -1.27624 D5 -2.55397 -0.00003 -0.00368 -0.03684 -0.04057 -2.59454 D6 0.64546 -0.00005 -0.00019 -0.01510 -0.01529 0.63017 D7 0.18270 -0.00014 0.00338 0.02557 0.02900 0.21170 D8 -3.01455 -0.00011 -0.00018 0.00337 0.00317 -3.01138 D9 -1.84802 0.00069 0.00577 0.05975 0.06551 -1.78250 D10 1.23791 0.00072 0.00222 0.03755 0.03968 1.27760 D11 2.55364 0.00002 0.00370 0.03715 0.04093 2.59456 D12 -0.64362 0.00005 0.00014 0.01495 0.01509 -0.62852 D13 2.78303 0.00082 -0.00172 0.20324 0.19808 2.98111 D14 -0.37185 -0.00046 0.00160 -0.19743 -0.19243 -0.56428 D15 0.37614 0.00044 -0.00242 0.18974 0.18393 0.56007 D16 -2.77875 -0.00083 0.00090 -0.21093 -0.20657 -2.98532 D17 -1.56120 0.00063 -0.00208 0.19647 0.19095 -1.37025 D18 1.56710 -0.00064 0.00123 -0.20420 -0.19956 1.36754 D19 0.09765 -0.00008 0.00147 0.01116 0.01256 0.11021 D20 -3.08115 -0.00008 0.00168 0.01004 0.01166 -3.06949 D21 -3.10380 -0.00006 -0.00211 -0.01105 -0.01313 -3.11693 D22 0.00058 -0.00005 -0.00190 -0.01217 -0.01402 -0.01344 D23 -0.00659 -0.00005 0.00013 0.00050 0.00063 -0.00596 D24 3.10724 0.00004 -0.00047 -0.00078 -0.00125 3.10598 D25 -3.11183 -0.00004 -0.00002 0.00199 0.00196 -3.10987 D26 0.00200 0.00004 -0.00062 0.00071 0.00008 0.00207 D27 0.00571 0.00006 0.00000 0.00060 0.00061 0.00632 D28 3.10898 0.00005 0.00011 -0.00086 -0.00074 3.10824 D29 -3.10699 -0.00003 0.00060 0.00170 0.00230 -3.10469 D30 -0.00372 -0.00004 0.00071 0.00025 0.00095 -0.00277 D31 -3.08666 -0.00010 0.00028 -0.00645 -0.00618 -3.09284 D32 0.05733 -0.00006 -0.00005 -0.00515 -0.00521 0.05212 D33 0.02765 -0.00000 -0.00029 -0.00748 -0.00776 0.01990 D34 -3.11154 0.00003 -0.00062 -0.00618 -0.00679 -3.11833 D35 -0.09616 0.00007 -0.00174 -0.01333 -0.01499 -0.11115 D36 3.10299 0.00004 0.00191 0.00927 0.01113 3.11412 D37 3.08404 0.00006 -0.00189 -0.01216 -0.01397 3.07007 D38 0.00000 0.00003 0.00176 0.01045 0.01215 0.01215 D39 -3.13853 0.00004 0.00027 0.00430 0.00457 -3.13396 D40 0.00056 -0.00000 0.00063 0.00299 0.00362 0.00419 Item Value Threshold Converged? Maximum Force 0.005635 0.000450 NO RMS Force 0.000983 0.000300 NO Maximum Displacement 0.300472 0.001800 NO RMS Displacement 0.064967 0.001200 NO Predicted change in Energy=-5.397988D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011640 0.071266 0.012699 2 6 0 -0.003511 0.072485 1.476163 3 6 0 1.175091 0.028475 2.152439 4 6 0 2.387241 0.117049 1.445345 5 6 0 2.444408 0.244446 0.046470 6 6 0 1.287465 0.292852 -0.668563 7 1 0 1.291869 0.415328 -1.740808 8 1 0 3.394830 0.340072 -0.452780 9 6 0 3.662831 0.109515 2.263201 10 8 0 4.743737 0.256572 1.507874 11 1 0 5.537731 0.239292 2.069266 12 8 0 3.671611 -0.020568 3.463744 13 1 0 1.190061 -0.038436 3.228245 14 1 0 -0.952722 0.029902 1.987670 15 1 0 -0.252327 -0.977859 -0.255441 16 7 0 -1.172918 0.858967 -0.617700 17 8 0 -1.112111 1.034787 -1.814232 18 8 0 -2.209040 0.841348 0.008872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463542 0.000000 3 C 2.435968 1.359555 0.000000 4 C 2.774536 2.391366 1.406106 0.000000 5 C 2.439158 2.840053 2.468384 1.405828 0.000000 6 C 1.463198 2.512972 2.835591 2.389356 1.360931 7 H 2.198216 3.484889 3.914162 3.382363 2.133520 8 H 3.425625 3.916777 3.436787 2.160522 1.077820 9 C 4.289221 3.750048 2.491523 1.515280 2.533112 10 O 4.966148 4.750921 3.633555 2.361451 2.724475 11 H 5.898762 5.575389 4.368523 3.214002 3.695995 12 O 5.031255 4.179193 2.820379 2.396346 3.640607 13 H 3.426434 2.122901 1.077988 2.153171 3.431778 14 H 2.198230 1.079099 2.134183 3.384828 3.918518 15 H 1.114558 2.040486 2.974579 3.325480 2.976165 16 N 1.555974 2.523951 3.725122 4.181068 3.728781 17 O 2.351354 3.603014 4.688116 4.869553 4.090926 18 O 2.350417 2.758341 4.087540 4.869688 4.691725 6 7 8 9 10 6 C 0.000000 7 H 1.079226 0.000000 8 H 2.118910 2.467210 0.000000 9 C 3.777726 4.663375 2.738893 0.000000 10 O 4.084606 4.742840 2.381321 1.326839 0.000000 11 H 5.056020 5.707451 3.311027 1.889366 0.972567 12 O 4.781040 5.739384 3.942820 1.207602 2.247596 13 H 3.912078 4.990767 4.307461 2.658532 3.959206 14 H 3.484703 4.369015 4.995319 4.624455 5.721121 15 H 2.038709 2.555744 3.882994 4.780628 5.440014 16 N 2.525185 2.744697 4.600084 5.678533 6.315675 17 O 2.760614 2.483594 4.759064 6.346782 6.777385 18 O 3.603514 3.936907 5.645154 6.332175 7.136531 11 12 13 14 15 11 H 0.000000 12 O 2.344036 0.000000 13 H 4.508060 2.492763 0.000000 14 H 6.494343 4.854461 2.476937 0.000000 15 H 6.356925 5.490540 3.885752 2.556889 0.000000 16 N 7.255108 6.395406 4.602205 2.742953 2.086300 17 O 7.741754 7.201027 5.646093 3.935690 2.686968 18 O 8.038666 6.874670 4.763640 2.480407 2.684790 16 17 18 16 N 0.000000 17 O 1.210908 0.000000 18 O 1.210972 2.136441 0.000000 Stoichiometry C7H6NO4(1+) Framework group C1[X(C7H6NO4)] Deg. of freedom 48 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 -1.409003 0.004652 0.410179 2 6 0 -0.700745 1.268659 0.203751 3 6 0 0.655093 1.261405 0.103554 4 6 0 1.343849 0.036131 0.065402 5 6 0 0.690069 -1.206546 0.133785 6 6 0 -0.666639 -1.243897 0.234192 7 1 0 -1.204435 -2.179116 0.263676 8 1 0 1.254528 -2.122539 0.070217 9 6 0 2.849367 0.098000 -0.094791 10 8 0 3.394804 -1.108638 -0.178597 11 1 0 4.359045 -1.023936 -0.273214 12 8 0 3.462604 1.137519 -0.135340 13 1 0 1.205480 2.184324 0.017805 14 1 0 -1.263743 2.189203 0.213074 15 1 0 -1.657824 0.013195 1.496574 16 7 0 -2.826275 -0.020921 -0.231491 17 8 0 -3.382296 -1.096593 -0.239619 18 8 0 -3.410247 1.039573 -0.259461 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7906912 0.4769266 0.4137494 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 384 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 552 primitive gaussians, 384 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 666.9738408058 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.409003 0.004652 0.410179 2 C 2 1.9255 1.100 -0.700745 1.268659 0.203751 3 C 3 1.9255 1.100 0.655093 1.261405 0.103554 4 C 4 1.9255 1.100 1.343849 0.036131 0.065402 5 C 5 1.9255 1.100 0.690069 -1.206546 0.133785 6 C 6 1.9255 1.100 -0.666639 -1.243897 0.234192 7 H 7 1.4430 1.100 -1.204435 -2.179116 0.263676 8 H 8 1.4430 1.100 1.254528 -2.122539 0.070217 9 C 9 1.9255 1.100 2.849367 0.098000 -0.094791 10 O 10 1.7500 1.100 3.394804 -1.108638 -0.178597 11 H 11 1.4430 1.100 4.359045 -1.023936 -0.273214 12 O 12 1.7500 1.100 3.462604 1.137519 -0.135340 13 H 13 1.4430 1.100 1.205480 2.184324 0.017805 14 H 14 1.4430 1.100 -1.263743 2.189203 0.213074 15 H 15 1.4430 1.100 -1.657824 0.013195 1.496574 16 N 16 1.8300 1.100 -2.826275 -0.020921 -0.231491 17 O 17 1.7500 1.100 -3.382296 -1.096593 -0.239619 18 O 18 1.7500 1.100 -3.410247 1.039573 -0.259461 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.92D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262261/Gau-18334.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000135 -0.000499 0.000012 Ang= 0.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. Inv3: Mode=1 IEnd= 7853772. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 556. Iteration 1 A*A^-1 deviation from orthogonality is 1.60D-15 for 607 212. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1114 878. Error on total polarization charges = 0.00871 SCF Done: E(RB3LYP) = -625.864501931 A.U. after 15 cycles NFock= 15 Conv=0.25D-08 -V/T= 2.0036 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.001839923 0.014189746 0.002570687 2 6 0.002059188 -0.001443834 0.000577502 3 6 0.000028024 -0.000279450 0.001384861 4 6 0.003146010 0.000257522 0.003123316 5 6 0.000489577 0.000072752 -0.001728988 6 6 0.001613628 -0.001423784 0.001019246 7 1 -0.001113187 0.001035340 -0.001487169 8 1 0.001471657 0.000129439 0.000117699 9 6 0.002999758 -0.000884319 0.006970756 10 8 0.000635873 0.000278158 -0.003413773 11 1 -0.000018040 -0.000020555 0.000537637 12 8 -0.003928270 0.000354815 -0.004759850 13 1 0.001173978 0.000017575 0.001857970 14 1 -0.001854175 0.000925486 -0.000069580 15 1 -0.001460924 0.001011030 -0.000812966 16 7 -0.023400724 -0.049278307 -0.019346503 17 8 0.015241055 0.018797470 -0.004971334 18 8 0.001076651 0.016260917 0.018430488 ------------------------------------------------------------------- Cartesian Forces: Max 0.049278307 RMS 0.009567633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014574906 RMS 0.004408689 Search for a local minimum. Step number 3 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 8.13D-03 DEPred=-5.40D-04 R=-1.51D+01 Trust test=-1.51D+01 RLast= 5.08D-01 DXMaxT set to 1.51D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00538 0.01143 0.01241 0.01560 Eigenvalues --- 0.01699 0.01846 0.02048 0.02059 0.02270 Eigenvalues --- 0.02307 0.02578 0.03482 0.05996 0.06895 Eigenvalues --- 0.07956 0.14798 0.15917 0.15963 0.15988 Eigenvalues --- 0.16030 0.17162 0.19356 0.21464 0.21923 Eigenvalues --- 0.23415 0.24987 0.24997 0.25000 0.25054 Eigenvalues --- 0.30429 0.32075 0.33103 0.34868 0.35587 Eigenvalues --- 0.35610 0.35644 0.35811 0.36807 0.42399 Eigenvalues --- 0.43030 0.49126 0.52648 0.53475 0.58582 Eigenvalues --- 0.96543 1.02881 1.06274 RFO step: Lambda=-4.43602484D-04 EMin= 2.29929306D-03 Quartic linear search produced a step of -0.93001. Iteration 1 RMS(Cart)= 0.04745835 RMS(Int)= 0.00560959 Iteration 2 RMS(Cart)= 0.00607206 RMS(Int)= 0.00011915 Iteration 3 RMS(Cart)= 0.00006005 RMS(Int)= 0.00010788 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76569 0.00327 0.00197 0.00111 0.00308 2.76878 R2 2.76504 0.00296 0.00199 0.00072 0.00272 2.76776 R3 2.10621 -0.00041 -0.00297 0.00303 0.00006 2.10627 R4 2.94036 0.00058 0.05100 -0.04128 0.00972 2.95009 R5 2.56919 0.00366 0.00323 0.00058 0.00380 2.57299 R6 2.03920 0.00156 0.00416 -0.00117 0.00299 2.04219 R7 2.65716 0.00146 0.00515 -0.00236 0.00278 2.65994 R8 2.03710 0.00187 0.00421 -0.00076 0.00345 2.04055 R9 2.65663 0.00284 0.00621 -0.00167 0.00453 2.66116 R10 2.86346 -0.00062 0.00310 -0.00391 -0.00081 2.86265 R11 2.57179 0.00356 0.00274 0.00096 0.00370 2.57549 R12 2.03679 0.00125 0.00344 -0.00106 0.00238 2.03916 R13 2.03944 0.00159 0.00405 -0.00102 0.00303 2.04247 R14 2.50736 0.00218 0.00650 -0.00323 0.00328 2.51064 R15 2.28204 -0.00480 -0.00925 0.00486 -0.00439 2.27765 R16 1.83789 0.00029 0.00114 -0.00073 0.00040 1.83829 R17 2.28828 0.00840 -0.00855 0.00758 -0.00097 2.28732 R18 2.28840 0.00838 -0.00899 0.00787 -0.00112 2.28729 A1 2.06516 -0.00279 -0.00628 0.00323 -0.00298 2.06219 A2 1.81203 0.00074 0.01877 -0.01531 0.00352 1.81554 A3 1.97885 0.00187 -0.00035 0.00344 0.00311 1.98196 A4 1.81012 0.00073 0.01937 -0.01574 0.00370 1.81382 A5 1.98068 0.00160 -0.00252 0.00421 0.00171 1.98239 A6 1.77088 -0.00240 -0.02773 0.01762 -0.01016 1.76071 A7 2.08105 0.00183 0.00748 -0.00420 0.00336 2.08441 A8 2.07494 -0.00186 -0.00770 0.00320 -0.00446 2.07048 A9 2.12409 0.00005 0.00171 0.00041 0.00216 2.12625 A10 2.08879 0.00010 0.00023 -0.00005 0.00019 2.08899 A11 2.10652 0.00113 0.00962 -0.00439 0.00523 2.11175 A12 2.08724 -0.00123 -0.00982 0.00434 -0.00548 2.08176 A13 2.14260 -0.00085 -0.00466 0.00271 -0.00195 2.14066 A14 2.04201 -0.00134 -0.00501 0.00086 -0.00416 2.03784 A15 2.09820 0.00219 0.00971 -0.00352 0.00618 2.10438 A16 2.08456 0.00020 0.00068 -0.00023 0.00046 2.08502 A17 2.09996 -0.00090 -0.00709 0.00331 -0.00379 2.09617 A18 2.09799 0.00070 0.00645 -0.00317 0.00327 2.10125 A19 2.08431 0.00157 0.00715 -0.00432 0.00291 2.08722 A20 2.07525 -0.00183 -0.00860 0.00371 -0.00485 2.07040 A21 2.12066 0.00029 0.00292 0.00002 0.00298 2.12364 A22 1.95841 0.00014 -0.00307 0.00225 -0.00083 1.95758 A23 2.14509 -0.00451 -0.01149 0.00024 -0.01125 2.13384 A24 2.17969 0.00437 0.01456 -0.00250 0.01206 2.19175 A25 1.91188 -0.00081 -0.00102 -0.00207 -0.00309 1.90878 A26 2.02152 0.00015 0.00654 0.00376 0.01086 2.03238 A27 2.02015 0.00023 0.00738 0.00335 0.01129 2.03144 A28 2.16078 0.01064 0.06108 -0.00361 0.05803 2.21881 D1 -0.21093 0.00038 0.02575 -0.01498 0.01080 -0.20012 D2 3.01378 0.00008 0.00223 -0.00712 -0.00488 3.00890 D3 1.78224 0.00039 0.06004 -0.04367 0.01635 1.79859 D4 -1.27624 0.00008 0.03652 -0.03582 0.00067 -1.27557 D5 -2.59454 -0.00123 0.03773 -0.03007 0.00770 -2.58684 D6 0.63017 -0.00153 0.01422 -0.02221 -0.00798 0.62219 D7 0.21170 -0.00041 -0.02697 0.01567 -0.01133 0.20037 D8 -3.01138 -0.00012 -0.00295 0.00754 0.00460 -3.00678 D9 -1.78250 -0.00042 -0.06093 0.04412 -0.01678 -1.79929 D10 1.27760 -0.00013 -0.03691 0.03600 -0.00085 1.27675 D11 2.59456 0.00131 -0.03806 0.03046 -0.00765 2.58691 D12 -0.62852 0.00161 -0.01404 0.02234 0.00828 -0.62024 D13 2.98111 -0.01457 -0.18421 -0.00166 -0.18584 2.79527 D14 -0.56428 0.01404 0.17896 0.00572 0.18470 -0.37958 D15 0.56007 -0.01414 -0.17106 -0.01558 -0.18667 0.37340 D16 -2.98532 0.01448 0.19212 -0.00820 0.18387 -2.80145 D17 -1.37025 -0.01430 -0.17758 -0.00853 -0.18610 -1.55635 D18 1.36754 0.01432 0.18559 -0.00115 0.18444 1.55199 D19 0.11021 -0.00000 -0.01168 0.00657 -0.00505 0.10516 D20 -3.06949 -0.00004 -0.01085 0.00380 -0.00701 -3.07650 D21 -3.11693 0.00022 0.01221 -0.00139 0.01082 -3.10610 D22 -0.01344 0.00018 0.01304 -0.00416 0.00886 -0.00458 D23 -0.00596 0.00012 -0.00058 0.00073 0.00016 -0.00580 D24 3.10598 0.00024 0.00117 0.00220 0.00336 3.10934 D25 -3.10987 0.00010 -0.00182 0.00366 0.00185 -3.10802 D26 0.00207 0.00022 -0.00007 0.00513 0.00506 0.00713 D27 0.00632 -0.00011 -0.00057 -0.00004 -0.00062 0.00570 D28 3.10824 -0.00011 0.00068 -0.00272 -0.00205 3.10619 D29 -3.10469 -0.00017 -0.00213 -0.00163 -0.00377 -3.10847 D30 -0.00277 -0.00017 -0.00088 -0.00431 -0.00520 -0.00798 D31 -3.09284 -0.00012 0.00575 -0.01127 -0.00551 -3.09835 D32 0.05212 -0.00013 0.00485 -0.00785 -0.00300 0.04911 D33 0.01990 -0.00005 0.00721 -0.00973 -0.00251 0.01738 D34 -3.11833 -0.00006 0.00631 -0.00631 -0.00001 -3.11834 D35 -0.11115 -0.00001 0.01394 -0.00791 0.00597 -0.10518 D36 3.11412 -0.00021 -0.01035 0.00026 -0.01009 3.10403 D37 3.07007 0.00003 0.01300 -0.00538 0.00757 3.07764 D38 0.01215 -0.00017 -0.01130 0.00279 -0.00849 0.00367 D39 -3.13396 -0.00003 -0.00425 0.00372 -0.00051 -3.13447 D40 0.00419 -0.00004 -0.00337 0.00022 -0.00317 0.00102 Item Value Threshold Converged? Maximum Force 0.014575 0.000450 NO RMS Force 0.004409 0.000300 NO Maximum Displacement 0.214192 0.001800 NO RMS Displacement 0.047584 0.001200 NO Predicted change in Energy=-3.918517D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004958 0.025784 0.004280 2 6 0 -0.006534 0.035302 1.469378 3 6 0 1.173833 0.015867 2.147770 4 6 0 2.386458 0.115373 1.440011 5 6 0 2.440383 0.229503 0.037453 6 6 0 1.280808 0.252564 -0.678313 7 1 0 1.279124 0.373355 -1.752370 8 1 0 3.391644 0.336163 -0.460682 9 6 0 3.657710 0.130318 2.263704 10 8 0 4.741537 0.279516 1.509939 11 1 0 5.531793 0.277048 2.077204 12 8 0 3.648615 0.011235 3.463052 13 1 0 1.194647 -0.037935 3.226041 14 1 0 -0.958055 -0.006259 1.980018 15 1 0 -0.258251 -1.024280 -0.261055 16 7 0 -1.191116 0.799716 -0.634098 17 8 0 -1.054873 1.148133 -1.785228 18 8 0 -2.166793 0.954094 0.065359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465174 0.000000 3 C 2.441499 1.361566 0.000000 4 C 2.782246 2.394511 1.407580 0.000000 5 C 2.444156 2.841747 2.470471 1.408227 0.000000 6 C 1.464635 2.513370 2.837995 2.393445 1.362889 7 H 2.197754 3.485234 3.917905 3.388811 2.138383 8 H 3.432516 3.919599 3.438792 2.161430 1.079079 9 C 4.296338 3.750555 2.489213 1.514852 2.539275 10 O 4.976602 4.754520 3.633847 2.361828 2.732403 11 H 5.908135 5.576824 4.366349 3.213299 3.704007 12 O 5.023899 4.163584 2.802594 2.386751 3.638983 13 H 3.434992 2.129335 1.079813 2.152631 3.433727 14 H 2.198173 1.080682 2.138593 3.390010 3.921546 15 H 1.114592 2.044620 2.989182 3.344686 2.990603 16 N 1.561118 2.532227 3.734460 4.191573 3.736831 17 O 2.363312 3.595812 4.660217 4.828200 4.047574 18 O 2.362624 2.735354 4.046787 4.829618 4.663891 6 7 8 9 10 6 C 0.000000 7 H 1.080829 0.000000 8 H 2.123671 2.476405 0.000000 9 C 3.784187 4.673927 2.745076 0.000000 10 O 4.094608 4.758127 2.389302 1.328572 0.000000 11 H 5.065999 5.723645 3.320331 1.889047 0.972780 12 O 4.776574 5.739883 3.945542 1.205280 2.254131 13 H 3.916095 4.996086 4.307977 2.649732 3.953001 14 H 3.485143 4.368043 4.999415 4.626491 5.726080 15 H 2.042826 2.557524 3.900306 4.800235 5.462068 16 N 2.532141 2.744887 4.609408 5.688274 6.329603 17 O 2.735454 2.459451 4.710120 6.295890 6.723911 18 O 3.595990 3.939003 5.617364 6.279821 7.089914 11 12 13 14 15 11 H 0.000000 12 O 2.353208 0.000000 13 H 4.497764 2.465878 0.000000 14 H 6.496756 4.839536 2.487509 0.000000 15 H 6.378521 5.495896 3.904309 2.559004 0.000000 16 N 7.267864 6.389941 4.614563 2.745453 2.082393 17 O 7.685137 7.138612 5.619600 3.939425 2.770755 18 O 7.985871 6.800902 4.719460 2.459521 2.768219 16 17 18 16 N 0.000000 17 O 1.210395 0.000000 18 O 1.210379 2.167646 0.000000 Stoichiometry C7H6NO4(1+) Framework group C1[X(C7H6NO4)] Deg. of freedom 48 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 -1.415255 0.004776 0.474230 2 6 0 -0.704696 1.267687 0.257675 3 6 0 0.650546 1.258868 0.126900 4 6 0 1.337852 0.031659 0.073514 5 6 0 0.681073 -1.211231 0.157001 6 6 0 -0.675025 -1.245318 0.288538 7 1 0 -1.218767 -2.178836 0.321411 8 1 0 1.245192 -2.127778 0.078749 9 6 0 2.839316 0.098493 -0.115998 10 8 0 3.387288 -1.108448 -0.206125 11 1 0 4.349149 -1.018302 -0.320134 12 8 0 3.435267 1.144847 -0.167827 13 1 0 1.205481 2.179698 0.026316 14 1 0 -1.270068 2.188600 0.269792 15 1 0 -1.657215 0.014136 1.562202 16 7 0 -2.847654 -0.019526 -0.146036 17 8 0 -3.335413 -1.111295 -0.333619 18 8 0 -3.362525 1.056092 -0.353335 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7176813 0.4812893 0.4177481 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 384 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 552 primitive gaussians, 384 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 666.9232058869 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.415255 0.004776 0.474230 2 C 2 1.9255 1.100 -0.704696 1.267687 0.257675 3 C 3 1.9255 1.100 0.650546 1.258868 0.126900 4 C 4 1.9255 1.100 1.337852 0.031659 0.073514 5 C 5 1.9255 1.100 0.681073 -1.211231 0.157001 6 C 6 1.9255 1.100 -0.675025 -1.245318 0.288538 7 H 7 1.4430 1.100 -1.218767 -2.178836 0.321411 8 H 8 1.4430 1.100 1.245192 -2.127778 0.078749 9 C 9 1.9255 1.100 2.839316 0.098493 -0.115998 10 O 10 1.7500 1.100 3.387288 -1.108448 -0.206125 11 H 11 1.4430 1.100 4.349149 -1.018302 -0.320134 12 O 12 1.7500 1.100 3.435267 1.144847 -0.167827 13 H 13 1.4430 1.100 1.205481 2.179698 0.026316 14 H 14 1.4430 1.100 -1.270068 2.188600 0.269792 15 H 15 1.4430 1.100 -1.657215 0.014136 1.562202 16 N 16 1.8300 1.100 -2.847654 -0.019526 -0.146036 17 O 17 1.7500 1.100 -3.335413 -1.111295 -0.333619 18 O 18 1.7500 1.100 -3.362525 1.056092 -0.353335 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.83D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/262261/Gau-18334.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000188 -0.000130 -0.000132 Ang= -0.03 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000290 0.000362 -0.000143 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. Inv3: Mode=1 IEnd= 7912128. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1465. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1423 569. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1450. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 1170 384. Error on total polarization charges = 0.00865 SCF Done: E(RB3LYP) = -625.872976637 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0037 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.003718099 0.003959444 -0.001863897 2 6 0.000727312 -0.001063018 0.000374214 3 6 -0.000015736 -0.000110613 0.000118028 4 6 0.000900051 0.000068470 0.000904083 5 6 -0.000251803 -0.000066897 -0.000302883 6 6 0.000893023 -0.001037527 0.000233285 7 1 -0.000390689 0.000365079 -0.000324286 8 1 0.000474410 0.000053201 0.000033073 9 6 0.000816110 -0.000602124 0.002289794 10 8 0.000143440 0.000103713 -0.000707783 11 1 0.000220253 -0.000019400 0.000151860 12 8 -0.000942796 0.000279693 -0.001773200 13 1 0.000376613 0.000044050 0.000497886 14 1 -0.000505689 0.000383275 -0.000113641 15 1 0.000657125 -0.000971350 0.000345337 16 7 -0.000406419 -0.001260406 -0.000406406 17 8 0.000778012 -0.000026115 -0.000169997 18 8 0.000244882 -0.000099474 0.000714533 ------------------------------------------------------------------- Cartesian Forces: Max 0.003959444 RMS 0.001014384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001790638 RMS 0.000515005 Search for a local minimum. Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 DE= -3.42D-04 DEPred=-3.92D-04 R= 8.72D-01 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 2.5453D-01 3.9034D-01 Trust test= 8.72D-01 RLast= 1.30D-01 DXMaxT set to 2.55D-01 ITU= 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00527 0.00804 0.01262 0.01547 Eigenvalues --- 0.01699 0.01861 0.02047 0.02060 0.02271 Eigenvalues --- 0.02309 0.02578 0.03071 0.05791 0.06909 Eigenvalues --- 0.07565 0.15905 0.15946 0.15987 0.16026 Eigenvalues --- 0.16271 0.17430 0.19382 0.21925 0.22229 Eigenvalues --- 0.23809 0.24989 0.24999 0.25000 0.25802 Eigenvalues --- 0.30641 0.31978 0.32900 0.34889 0.35588 Eigenvalues --- 0.35612 0.35646 0.35809 0.37352 0.42892 Eigenvalues --- 0.43530 0.49139 0.52673 0.54143 0.59518 Eigenvalues --- 0.99966 1.02883 1.08124 RFO step: Lambda=-1.73429839D-04 EMin= 2.29902551D-03 Quartic linear search produced a step of 0.29758. Iteration 1 RMS(Cart)= 0.02300248 RMS(Int)= 0.00028283 Iteration 2 RMS(Cart)= 0.00036755 RMS(Int)= 0.00005440 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00005440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76878 0.00100 0.00029 0.00266 0.00298 2.77176 R2 2.76776 0.00095 0.00017 0.00251 0.00271 2.77047 R3 2.10627 0.00068 0.00097 0.00296 0.00393 2.11021 R4 2.95009 -0.00122 -0.01342 -0.01332 -0.02674 2.92334 R5 2.57299 0.00110 0.00010 0.00177 0.00187 2.57486 R6 2.04219 0.00038 -0.00044 0.00044 0.00000 2.04220 R7 2.65994 0.00033 -0.00082 0.00016 -0.00069 2.65925 R8 2.04055 0.00050 -0.00032 0.00081 0.00049 2.04104 R9 2.66116 0.00068 -0.00064 0.00079 0.00012 2.66129 R10 2.86265 0.00017 -0.00123 0.00052 -0.00072 2.86194 R11 2.57549 0.00099 0.00023 0.00157 0.00180 2.57728 R12 2.03916 0.00041 -0.00039 0.00072 0.00033 2.03949 R13 2.04247 0.00036 -0.00039 0.00041 0.00001 2.04249 R14 2.51064 0.00064 -0.00111 0.00018 -0.00093 2.50971 R15 2.27765 -0.00179 0.00165 -0.00050 0.00116 2.27880 R16 1.83829 0.00026 -0.00024 0.00046 0.00021 1.83850 R17 2.28732 0.00023 0.00245 0.00139 0.00384 2.29115 R18 2.28729 0.00021 0.00254 0.00144 0.00399 2.29127 A1 2.06219 -0.00099 0.00112 -0.00331 -0.00236 2.05982 A2 1.81554 -0.00022 -0.00496 -0.01259 -0.01772 1.79782 A3 1.98196 0.00073 0.00104 0.00937 0.01028 1.99224 A4 1.81382 -0.00018 -0.00510 -0.01210 -0.01737 1.79645 A5 1.98239 0.00064 0.00131 0.00930 0.01049 1.99288 A6 1.76071 -0.00005 0.00585 0.00480 0.01081 1.77152 A7 2.08441 0.00056 -0.00139 0.00106 -0.00028 2.08413 A8 2.07048 -0.00061 0.00114 -0.00226 -0.00116 2.06932 A9 2.12625 0.00005 0.00010 0.00107 0.00113 2.12738 A10 2.08899 0.00022 -0.00002 0.00092 0.00089 2.08988 A11 2.11175 0.00028 -0.00152 0.00079 -0.00073 2.11102 A12 2.08176 -0.00049 0.00151 -0.00164 -0.00013 2.08163 A13 2.14066 -0.00050 0.00091 -0.00167 -0.00080 2.13986 A14 2.03784 -0.00024 0.00037 -0.00006 0.00032 2.03816 A15 2.10438 0.00074 -0.00127 0.00176 0.00051 2.10489 A16 2.08502 0.00027 -0.00008 0.00116 0.00107 2.08609 A17 2.09617 -0.00038 0.00114 -0.00128 -0.00014 2.09603 A18 2.10125 0.00011 -0.00109 0.00018 -0.00091 2.10035 A19 2.08722 0.00050 -0.00142 0.00080 -0.00057 2.08665 A20 2.07040 -0.00060 0.00131 -0.00215 -0.00088 2.06952 A21 2.12364 0.00011 -0.00005 0.00124 0.00116 2.12480 A22 1.95758 0.00026 0.00074 0.00182 0.00253 1.96011 A23 2.13384 -0.00120 0.00033 -0.00315 -0.00284 2.13100 A24 2.19175 0.00094 -0.00107 0.00141 0.00031 2.19206 A25 1.90878 0.00002 -0.00059 0.00077 0.00018 1.90896 A26 2.03238 -0.00054 0.00114 0.00157 0.00269 2.03507 A27 2.03144 -0.00054 0.00100 0.00144 0.00242 2.03386 A28 2.21881 0.00108 -0.00228 -0.00275 -0.00505 2.21377 D1 -0.20012 0.00039 -0.00502 -0.00575 -0.01083 -0.21095 D2 3.00890 0.00031 -0.00217 -0.00367 -0.00588 3.00302 D3 1.79859 -0.00050 -0.01435 -0.03140 -0.04565 1.75294 D4 -1.27557 -0.00059 -0.01149 -0.02931 -0.04070 -1.31627 D5 -2.58684 -0.00038 -0.00978 -0.02881 -0.03862 -2.62546 D6 0.62219 -0.00047 -0.00692 -0.02673 -0.03367 0.58852 D7 0.20037 -0.00040 0.00526 0.00590 0.01121 0.21158 D8 -3.00678 -0.00031 0.00231 0.00403 0.00638 -3.00040 D9 -1.79929 0.00052 0.01450 0.03179 0.04621 -1.75308 D10 1.27675 0.00060 0.01156 0.02993 0.04138 1.31813 D11 2.58691 0.00041 0.00990 0.02899 0.03892 2.62583 D12 -0.62024 0.00049 0.00695 0.02712 0.03410 -0.58615 D13 2.79527 -0.00014 0.00364 0.00513 0.00885 2.80412 D14 -0.37958 0.00016 -0.00230 0.01280 0.01059 -0.36900 D15 0.37340 -0.00015 -0.00082 -0.01125 -0.01215 0.36125 D16 -2.80145 0.00014 -0.00676 -0.00357 -0.01041 -2.81187 D17 -1.55635 -0.00015 0.00144 -0.00333 -0.00188 -1.55823 D18 1.55199 0.00014 -0.00450 0.00435 -0.00015 1.55184 D19 0.10516 -0.00013 0.00223 0.00063 0.00289 0.10805 D20 -3.07650 -0.00006 0.00138 0.00264 0.00404 -3.07246 D21 -3.10610 -0.00007 -0.00069 -0.00166 -0.00232 -3.10842 D22 -0.00458 -0.00000 -0.00154 0.00035 -0.00117 -0.00575 D23 -0.00580 0.00004 0.00023 0.00519 0.00543 -0.00037 D24 3.10934 0.00013 0.00063 0.00620 0.00683 3.11617 D25 -3.10802 -0.00005 0.00113 0.00316 0.00432 -3.10370 D26 0.00713 0.00004 0.00153 0.00418 0.00571 0.01284 D27 0.00570 -0.00004 -0.00000 -0.00501 -0.00502 0.00068 D28 3.10619 0.00004 -0.00083 -0.00351 -0.00437 3.10182 D29 -3.10847 -0.00012 -0.00044 -0.00603 -0.00647 -3.11493 D30 -0.00798 -0.00004 -0.00127 -0.00454 -0.00581 -0.01379 D31 -3.09835 -0.00002 -0.00348 -0.00538 -0.00886 -3.10721 D32 0.04911 -0.00016 -0.00244 -0.01928 -0.02171 0.02740 D33 0.01738 0.00005 -0.00306 -0.00444 -0.00751 0.00987 D34 -3.11834 -0.00009 -0.00202 -0.01834 -0.02036 -3.13870 D35 -0.10518 0.00014 -0.00268 -0.00096 -0.00367 -0.10885 D36 3.10403 0.00008 0.00031 0.00110 0.00139 3.10542 D37 3.07764 0.00007 -0.00191 -0.00242 -0.00434 3.07329 D38 0.00367 0.00001 0.00109 -0.00036 0.00072 0.00439 D39 -3.13447 -0.00007 0.00121 -0.00654 -0.00535 -3.13982 D40 0.00102 0.00007 0.00014 0.00789 0.00803 0.00905 Item Value Threshold Converged? Maximum Force 0.001791 0.000450 NO RMS Force 0.000515 0.000300 NO Maximum Displacement 0.076744 0.001800 NO RMS Displacement 0.022946 0.001200 NO Predicted change in Energy=-1.161526D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002974 0.047294 0.004521 2 6 0 -0.006681 0.056013 1.471214 3 6 0 1.175367 0.026927 2.148320 4 6 0 2.387908 0.120828 1.440383 5 6 0 2.440515 0.245420 0.038600 6 6 0 1.280088 0.278841 -0.677188 7 1 0 1.277495 0.406520 -1.750454 8 1 0 3.391835 0.351374 -0.459950 9 6 0 3.659992 0.115818 2.262213 10 8 0 4.746435 0.250103 1.510274 11 1 0 5.535802 0.239765 2.078881 12 8 0 3.646533 0.007758 3.463177 13 1 0 1.196606 -0.031460 3.226605 14 1 0 -0.958278 0.016838 1.981906 15 1 0 -0.222217 -1.018298 -0.241978 16 7 0 -1.200647 0.774102 -0.640576 17 8 0 -1.073077 1.114169 -1.797322 18 8 0 -2.184766 0.913482 0.053840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466751 0.000000 3 C 2.443522 1.362556 0.000000 4 C 2.784784 2.395665 1.407213 0.000000 5 C 2.445817 2.842011 2.469668 1.408293 0.000000 6 C 1.466070 2.514172 2.838648 2.395066 1.363840 7 H 2.198496 3.485845 3.918541 3.390587 2.139926 8 H 3.434032 3.920018 3.438178 2.161547 1.079253 9 C 4.298331 3.751499 2.488822 1.514472 2.539365 10 O 4.980849 4.757238 3.634479 2.363101 2.735529 11 H 5.912039 5.578723 4.366178 3.214197 3.707234 12 O 5.023882 4.161276 2.799263 2.385082 3.638502 13 H 3.436974 2.130012 1.080074 2.152436 3.433271 14 H 2.198860 1.080684 2.140149 3.391316 3.921796 15 H 1.116673 2.033624 2.959605 3.307673 2.960718 16 N 1.546966 2.529993 3.739205 4.199391 3.741502 17 O 2.354304 3.597252 4.669656 4.842301 4.058406 18 O 2.353491 2.736468 4.057502 4.843568 4.673303 6 7 8 9 10 6 C 0.000000 7 H 1.080837 0.000000 8 H 2.124130 2.477676 0.000000 9 C 3.785577 4.675713 2.745462 0.000000 10 O 4.098949 4.763440 2.393111 1.328083 0.000000 11 H 5.070359 5.729292 3.324863 1.888819 0.972893 12 O 4.776628 5.740497 3.946373 1.205891 2.254406 13 H 3.916996 4.996948 4.307700 2.649531 3.953019 14 H 3.485643 4.368186 4.999805 4.627827 5.728927 15 H 2.031969 2.560223 3.871031 4.756967 5.419109 16 N 2.529954 2.740097 4.615432 5.699590 6.345748 17 O 2.736761 2.455230 4.722908 6.314940 6.749336 18 O 3.597552 3.936971 5.628358 6.298759 7.113566 11 12 13 14 15 11 H 0.000000 12 O 2.353602 0.000000 13 H 4.496605 2.461635 0.000000 14 H 6.498629 4.837203 2.489003 0.000000 15 H 6.334342 5.454190 3.875304 2.561045 0.000000 16 N 7.284278 6.397126 4.620698 2.740366 2.080601 17 O 7.711473 7.153441 5.630610 3.936988 2.773170 18 O 8.010109 6.815274 4.732128 2.454726 2.769635 16 17 18 16 N 0.000000 17 O 1.212427 0.000000 18 O 1.212490 2.168623 0.000000 Stoichiometry C7H6NO4(1+) Framework group C1[X(C7H6NO4)] Deg. of freedom 48 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 -1.416845 0.002286 0.444625 2 6 0 -0.703880 1.266308 0.231818 3 6 0 0.653466 1.257166 0.113137 4 6 0 1.341747 0.030721 0.064654 5 6 0 0.683361 -1.212228 0.134609 6 6 0 -0.674833 -1.247603 0.253428 7 1 0 -1.219448 -2.180903 0.276973 8 1 0 1.247866 -2.128771 0.056703 9 6 0 2.845496 0.098319 -0.102069 10 8 0 3.398833 -1.106566 -0.178707 11 1 0 4.361614 -1.013533 -0.283193 12 8 0 3.437002 1.147456 -0.162115 13 1 0 1.209131 2.178594 0.019512 14 1 0 -1.269896 2.186852 0.241984 15 1 0 -1.616988 0.008476 1.543198 16 7 0 -2.852819 -0.018891 -0.130383 17 8 0 -3.349203 -1.110182 -0.311124 18 8 0 -3.375835 1.058255 -0.321018 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7439701 0.4796527 0.4158654 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 384 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 552 primitive gaussians, 384 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 666.7919000370 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.416845 0.002286 0.444625 2 C 2 1.9255 1.100 -0.703880 1.266308 0.231818 3 C 3 1.9255 1.100 0.653466 1.257166 0.113137 4 C 4 1.9255 1.100 1.341747 0.030721 0.064654 5 C 5 1.9255 1.100 0.683361 -1.212228 0.134609 6 C 6 1.9255 1.100 -0.674833 -1.247603 0.253428 7 H 7 1.4430 1.100 -1.219448 -2.180903 0.276973 8 H 8 1.4430 1.100 1.247866 -2.128771 0.056703 9 C 9 1.9255 1.100 2.845496 0.098319 -0.102069 10 O 10 1.7500 1.100 3.398833 -1.106566 -0.178707 11 H 11 1.4430 1.100 4.361614 -1.013533 -0.283193 12 O 12 1.7500 1.100 3.437002 1.147456 -0.162115 13 H 13 1.4430 1.100 1.209131 2.178594 0.019512 14 H 14 1.4430 1.100 -1.269896 2.186852 0.241984 15 H 15 1.4430 1.100 -1.616988 0.008476 1.543198 16 N 16 1.8300 1.100 -2.852819 -0.018891 -0.130383 17 O 17 1.7500 1.100 -3.349203 -1.110182 -0.311124 18 O 18 1.7500 1.100 -3.375835 1.058255 -0.321018 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.88D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262261/Gau-18334.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000405 -0.000211 -0.000110 Ang= -0.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. Inv3: Mode=1 IEnd= 7892652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 606 213. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1097. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 1085 755. Error on total polarization charges = 0.00871 SCF Done: E(RB3LYP) = -625.873127002 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0037 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000367988 0.001808421 0.000013118 2 6 0.000760067 -0.000567307 -0.000060015 3 6 -0.000571255 -0.000042664 -0.000065572 4 6 0.000905584 -0.000625775 0.000154732 5 6 -0.000730784 0.000045233 -0.000401952 6 6 0.000553631 -0.000550336 0.000514942 7 1 -0.000314228 0.000245196 -0.000309296 8 1 0.000373903 0.000019133 0.000047869 9 6 0.000313755 0.001076013 0.003695513 10 8 0.000225617 -0.000428727 -0.000959484 11 1 0.000116393 -0.000007434 0.000108705 12 8 -0.000563824 -0.000285033 -0.002505571 13 1 0.000311004 0.000034996 0.000304218 14 1 -0.000445036 0.000275228 -0.000064007 15 1 0.000340479 -0.000601335 0.000170284 16 7 -0.003384620 0.000772093 -0.001881341 17 8 0.000928713 -0.000660150 0.001125854 18 8 0.001548588 -0.000507553 0.000112002 ------------------------------------------------------------------- Cartesian Forces: Max 0.003695513 RMS 0.000985238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002466871 RMS 0.000489418 Search for a local minimum. Step number 5 out of a maximum of 96 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 1 3 2 4 5 DE= -1.50D-04 DEPred=-1.16D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 4.2806D-01 3.8991D-01 Trust test= 1.29D+00 RLast= 1.30D-01 DXMaxT set to 3.90D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00230 0.00329 0.00582 0.01529 0.01699 Eigenvalues --- 0.01741 0.01857 0.02049 0.02069 0.02270 Eigenvalues --- 0.02303 0.02577 0.02958 0.06196 0.06829 Eigenvalues --- 0.07689 0.15936 0.15945 0.15988 0.16030 Eigenvalues --- 0.16159 0.19540 0.21129 0.21929 0.22392 Eigenvalues --- 0.24158 0.24995 0.25000 0.25344 0.25473 Eigenvalues --- 0.30643 0.32097 0.32741 0.34878 0.35588 Eigenvalues --- 0.35605 0.35662 0.35808 0.36294 0.42501 Eigenvalues --- 0.42963 0.49136 0.52685 0.52972 0.59125 Eigenvalues --- 1.02879 1.03968 1.11401 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-2.63484524D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.70413 -1.70413 Iteration 1 RMS(Cart)= 0.05607904 RMS(Int)= 0.00129877 Iteration 2 RMS(Cart)= 0.00194065 RMS(Int)= 0.00025243 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00025243 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77176 0.00017 0.00508 -0.00235 0.00285 2.77461 R2 2.77047 0.00019 0.00462 -0.00213 0.00261 2.77308 R3 2.11021 0.00046 0.00670 -0.00016 0.00654 2.11674 R4 2.92334 0.00080 -0.04558 0.00923 -0.03635 2.88700 R5 2.57486 0.00032 0.00319 -0.00124 0.00194 2.57680 R6 2.04220 0.00035 0.00001 0.00030 0.00030 2.04250 R7 2.65925 0.00035 -0.00118 0.00052 -0.00079 2.65846 R8 2.04104 0.00031 0.00084 -0.00022 0.00062 2.04166 R9 2.66129 0.00040 0.00021 -0.00009 -0.00001 2.66128 R10 2.86194 0.00026 -0.00122 0.00048 -0.00074 2.86120 R11 2.57728 0.00020 0.00306 -0.00136 0.00170 2.57898 R12 2.03949 0.00031 0.00056 0.00003 0.00059 2.04009 R13 2.04249 0.00034 0.00003 0.00028 0.00031 2.04280 R14 2.50971 0.00072 -0.00158 0.00058 -0.00100 2.50871 R15 2.27880 -0.00247 0.00197 -0.00146 0.00051 2.27932 R16 1.83850 0.00016 0.00036 -0.00012 0.00024 1.83875 R17 2.29115 -0.00117 0.00654 -0.00167 0.00488 2.29603 R18 2.29127 -0.00124 0.00680 -0.00174 0.00505 2.29633 A1 2.05982 -0.00042 -0.00403 0.00185 -0.00288 2.05694 A2 1.79782 -0.00015 -0.03020 0.00124 -0.02955 1.76827 A3 1.99224 0.00041 0.01752 -0.00052 0.01648 2.00872 A4 1.79645 -0.00011 -0.02961 0.00119 -0.02902 1.76743 A5 1.99288 0.00030 0.01788 -0.00087 0.01648 2.00937 A6 1.77152 -0.00014 0.01842 -0.00327 0.01577 1.78729 A7 2.08413 0.00032 -0.00048 -0.00143 -0.00174 2.08239 A8 2.06932 -0.00042 -0.00198 0.00045 -0.00167 2.06764 A9 2.12738 0.00010 0.00193 0.00070 0.00249 2.12988 A10 2.08988 0.00010 0.00152 -0.00033 0.00116 2.09104 A11 2.11102 0.00027 -0.00124 0.00045 -0.00077 2.11025 A12 2.08163 -0.00037 -0.00022 -0.00006 -0.00027 2.08137 A13 2.13986 -0.00044 -0.00136 -0.00009 -0.00161 2.13825 A14 2.03816 -0.00013 0.00054 0.00001 0.00063 2.03880 A15 2.10489 0.00058 0.00087 -0.00003 0.00092 2.10581 A16 2.08609 0.00019 0.00182 -0.00014 0.00164 2.08773 A17 2.09603 -0.00031 -0.00024 -0.00017 -0.00039 2.09564 A18 2.10035 0.00012 -0.00154 0.00038 -0.00114 2.09921 A19 2.08665 0.00027 -0.00097 -0.00151 -0.00231 2.08434 A20 2.06952 -0.00043 -0.00151 0.00040 -0.00125 2.06826 A21 2.12480 0.00015 0.00197 0.00079 0.00263 2.12742 A22 1.96011 -0.00033 0.00431 -0.00267 0.00086 1.96097 A23 2.13100 -0.00054 -0.00485 0.00200 -0.00362 2.12737 A24 2.19206 0.00087 0.00053 0.00127 0.00102 2.19308 A25 1.90896 -0.00003 0.00030 -0.00049 -0.00019 1.90877 A26 2.03507 -0.00085 0.00458 -0.00264 0.00193 2.03700 A27 2.03386 -0.00077 0.00412 -0.00222 0.00190 2.03575 A28 2.21377 0.00163 -0.00860 0.00496 -0.00366 2.21011 D1 -0.21095 0.00012 -0.01846 -0.00877 -0.02743 -0.23839 D2 3.00302 0.00012 -0.01002 -0.00447 -0.01468 2.98834 D3 1.75294 -0.00031 -0.07780 -0.00561 -0.08308 1.66986 D4 -1.31627 -0.00031 -0.06936 -0.00131 -0.07033 -1.38660 D5 -2.62546 -0.00039 -0.06582 -0.00895 -0.07485 -2.70031 D6 0.58852 -0.00039 -0.05738 -0.00465 -0.06210 0.52642 D7 0.21158 -0.00013 0.01910 0.00902 0.02832 0.23989 D8 -3.00040 -0.00013 0.01088 0.00387 0.01493 -2.98547 D9 -1.75308 0.00032 0.07874 0.00583 0.08425 -1.66883 D10 1.31813 0.00032 0.07052 0.00068 0.07086 1.38899 D11 2.62583 0.00043 0.06632 0.00934 0.07575 2.70157 D12 -0.58615 0.00042 0.05810 0.00419 0.06236 -0.52379 D13 2.80412 0.00002 0.01509 0.00253 0.01798 2.82211 D14 -0.36900 0.00017 0.01804 0.00552 0.02394 -0.34506 D15 0.36125 -0.00016 -0.02070 0.00120 -0.01987 0.34138 D16 -2.81187 -0.00001 -0.01774 0.00420 -0.01391 -2.82578 D17 -1.55823 -0.00007 -0.00321 0.00196 -0.00125 -1.55948 D18 1.55184 0.00008 -0.00026 0.00496 0.00470 1.55654 D19 0.10805 -0.00007 0.00493 0.00156 0.00664 0.11469 D20 -3.07246 0.00001 0.00689 0.00342 0.01040 -3.06206 D21 -3.10842 -0.00009 -0.00396 -0.00289 -0.00678 -3.11520 D22 -0.00575 -0.00001 -0.00200 -0.00104 -0.00301 -0.00876 D23 -0.00037 0.00010 0.00925 0.00539 0.01470 0.01432 D24 3.11617 0.00011 0.01164 0.00059 0.01222 3.12840 D25 -3.10370 0.00001 0.00736 0.00356 0.01100 -3.09270 D26 0.01284 0.00002 0.00974 -0.00125 0.00853 0.02137 D27 0.00068 -0.00010 -0.00855 -0.00513 -0.01373 -0.01305 D28 3.10182 -0.00001 -0.00744 -0.00316 -0.01070 3.09113 D29 -3.11493 -0.00010 -0.01102 -0.00015 -0.01116 -3.12609 D30 -0.01379 -0.00001 -0.00991 0.00182 -0.00813 -0.02192 D31 -3.10721 -0.00044 -0.01510 -0.05130 -0.06632 3.10966 D32 0.02740 0.00030 -0.03700 0.03811 0.00109 0.02850 D33 0.00987 -0.00045 -0.01280 -0.05600 -0.06878 -0.05891 D34 -3.13870 0.00029 -0.03470 0.03340 -0.00137 -3.14007 D35 -0.10885 0.00007 -0.00626 -0.00206 -0.00846 -0.11731 D36 3.10542 0.00010 0.00237 0.00328 0.00558 3.11100 D37 3.07329 -0.00001 -0.00740 -0.00402 -0.01151 3.06178 D38 0.00439 0.00002 0.00123 0.00132 0.00252 0.00690 D39 -3.13982 0.00039 -0.00911 0.04726 0.03819 -3.10162 D40 0.00905 -0.00037 0.01369 -0.04588 -0.03223 -0.02318 Item Value Threshold Converged? Maximum Force 0.002467 0.000450 NO RMS Force 0.000489 0.000300 NO Maximum Displacement 0.240351 0.001800 NO RMS Displacement 0.055956 0.001200 NO Predicted change in Energy=-1.396098D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003414 0.083701 0.006522 2 6 0 -0.006813 0.096918 1.474686 3 6 0 1.176735 0.060145 2.150868 4 6 0 2.389384 0.149998 1.443424 5 6 0 2.440075 0.295633 0.043603 6 6 0 1.279125 0.338328 -0.672551 7 1 0 1.274178 0.476923 -1.744619 8 1 0 3.391285 0.407617 -0.454520 9 6 0 3.662102 0.119943 2.263011 10 8 0 4.751480 0.170990 1.506011 11 1 0 5.540742 0.112577 2.072073 12 8 0 3.644733 -0.005315 3.462525 13 1 0 1.198089 -0.004887 3.229098 14 1 0 -0.959392 0.054879 1.983655 15 1 0 -0.143007 -1.006594 -0.204459 16 7 0 -1.220958 0.713395 -0.655569 17 8 0 -1.107440 1.032166 -1.822506 18 8 0 -2.217846 0.819078 0.031211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468259 0.000000 3 C 2.444475 1.363583 0.000000 4 C 2.786025 2.396989 1.406794 0.000000 5 C 2.446142 2.841610 2.468208 1.408288 0.000000 6 C 1.467452 2.514466 2.838937 2.396976 1.364737 7 H 2.199082 3.485580 3.918931 3.393255 2.142410 8 H 3.434407 3.919877 3.437007 2.161565 1.079568 9 C 4.298727 3.752722 2.488614 1.514080 2.539682 10 O 4.979982 4.758972 3.634134 2.363018 2.738022 11 H 5.910105 5.579648 4.365033 3.213667 3.709762 12 O 5.021064 4.158815 2.795665 2.382603 3.637416 13 H 3.438036 2.130754 1.080400 2.152163 3.432232 14 H 2.199290 1.080844 2.142669 3.393406 3.921498 15 H 1.120132 2.013906 2.902967 3.235155 2.903385 16 N 1.527732 2.528277 3.748568 4.213996 3.750538 17 O 2.340711 3.599659 4.685081 4.865418 4.075501 18 O 2.339954 2.737482 4.073341 4.865037 4.687257 6 7 8 9 10 6 C 0.000000 7 H 1.081001 0.000000 8 H 2.124514 2.480181 0.000000 9 C 3.787321 4.678751 2.746101 0.000000 10 O 4.102607 4.769887 2.397875 1.327554 0.000000 11 H 5.073983 5.736153 3.330298 1.888332 0.973022 12 O 4.776301 5.741641 3.946897 1.206162 2.254755 13 H 3.917554 4.997578 4.306891 2.649579 3.953043 14 H 3.485216 4.366576 4.999751 4.630387 5.731988 15 H 2.012556 2.565410 3.814937 4.672938 5.316805 16 N 2.528117 2.732700 4.626738 5.719665 6.374688 17 O 2.738522 2.446726 4.743414 6.346033 6.793202 18 O 3.599334 3.932540 5.645138 6.327994 7.153081 11 12 13 14 15 11 H 0.000000 12 O 2.354168 0.000000 13 H 4.495680 2.457754 0.000000 14 H 6.500992 4.836182 2.491872 0.000000 15 H 6.224158 5.366219 3.819852 2.565356 0.000000 16 N 7.315846 6.414842 4.632317 2.732684 2.079385 17 O 7.759621 7.182693 5.648862 3.932412 2.775743 18 O 8.053568 6.842761 4.751212 2.445351 2.773729 16 17 18 16 N 0.000000 17 O 1.215007 0.000000 18 O 1.215163 2.171329 0.000000 Stoichiometry C7H6NO4(1+) Framework group C1[X(C7H6NO4)] Deg. of freedom 48 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 -1.415239 -0.002766 0.388947 2 6 0 -0.702093 1.263501 0.179723 3 6 0 0.657495 1.254678 0.075793 4 6 0 1.347444 0.029529 0.030514 5 6 0 0.686517 -1.213356 0.071605 6 6 0 -0.673853 -1.250800 0.174073 7 1 0 -1.220646 -2.183290 0.180593 8 1 0 1.251413 -2.129471 -0.012609 9 6 0 2.854040 0.098642 -0.103020 10 8 0 3.417072 -1.103593 -0.098055 11 1 0 4.383960 -1.007255 -0.149222 12 8 0 3.442965 1.150644 -0.138870 13 1 0 1.213899 2.177250 -0.005078 14 1 0 -1.270059 2.182988 0.193290 15 1 0 -1.533020 -0.007201 1.502860 16 7 0 -2.864437 -0.017646 -0.094344 17 8 0 -3.374234 -1.108243 -0.258500 18 8 0 -3.398348 1.062932 -0.248979 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7957531 0.4769488 0.4126462 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 384 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 552 primitive gaussians, 384 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 666.6759446968 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.415239 -0.002766 0.388947 2 C 2 1.9255 1.100 -0.702093 1.263501 0.179723 3 C 3 1.9255 1.100 0.657495 1.254678 0.075793 4 C 4 1.9255 1.100 1.347444 0.029529 0.030514 5 C 5 1.9255 1.100 0.686517 -1.213356 0.071605 6 C 6 1.9255 1.100 -0.673853 -1.250800 0.174073 7 H 7 1.4430 1.100 -1.220646 -2.183290 0.180593 8 H 8 1.4430 1.100 1.251413 -2.129471 -0.012609 9 C 9 1.9255 1.100 2.854040 0.098642 -0.103020 10 O 10 1.7500 1.100 3.417072 -1.103593 -0.098055 11 H 11 1.4430 1.100 4.383960 -1.007255 -0.149222 12 O 12 1.7500 1.100 3.442965 1.150644 -0.138870 13 H 13 1.4430 1.100 1.213899 2.177250 -0.005078 14 H 14 1.4430 1.100 -1.270059 2.182988 0.193290 15 H 15 1.4430 1.100 -1.533020 -0.007201 1.502860 16 N 16 1.8300 1.100 -2.864437 -0.017646 -0.094344 17 O 17 1.7500 1.100 -3.374234 -1.108243 -0.258500 18 O 18 1.7500 1.100 -3.398348 1.062932 -0.248979 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.95D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262261/Gau-18334.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000711 -0.000407 -0.000113 Ang= -0.09 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. Inv3: Mode=1 IEnd= 7902387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1500. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1296 1125. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1500. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1297 1126. Error on total polarization charges = 0.00873 SCF Done: E(RB3LYP) = -625.872893218 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0037 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.004939050 -0.001628758 0.002894290 2 6 0.000168488 -0.000630001 -0.000827866 3 6 -0.000634465 0.000121946 -0.000168208 4 6 0.000446054 0.002573151 -0.000370061 5 6 -0.000709056 0.000076730 -0.000199412 6 6 -0.000452863 -0.000755851 0.000321562 7 1 -0.000140772 0.000118592 -0.000193226 8 1 0.000175568 0.000087915 0.000081830 9 6 -0.000322201 -0.007851662 0.003568822 10 8 0.000603647 0.002260452 -0.000829925 11 1 -0.000002684 0.000233610 0.000062891 12 8 -0.000075257 0.003121675 -0.002313099 13 1 0.000196460 0.000117980 0.000074203 14 1 -0.000252852 0.000156976 0.000024998 15 1 -0.000541311 -0.000416358 -0.000374481 16 7 -0.006854356 0.004146704 -0.003435661 17 8 0.000536182 -0.001085834 0.002809086 18 8 0.002920367 -0.000647267 -0.001125741 ------------------------------------------------------------------- Cartesian Forces: Max 0.007851662 RMS 0.002097620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004466450 RMS 0.000940036 Search for a local minimum. Step number 6 out of a maximum of 96 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 1 3 2 4 5 6 DE= 2.34D-04 DEPred=-1.40D-04 R=-1.67D+00 Trust test=-1.67D+00 RLast= 2.52D-01 DXMaxT set to 1.95D-01 ITU= -1 1 1 -1 1 0 Eigenvalues --- 0.00230 0.00421 0.00607 0.01551 0.01704 Eigenvalues --- 0.01826 0.02049 0.02057 0.02269 0.02300 Eigenvalues --- 0.02571 0.02748 0.04204 0.05707 0.06716 Eigenvalues --- 0.07757 0.15912 0.15920 0.15934 0.15990 Eigenvalues --- 0.16034 0.19809 0.20061 0.21939 0.22073 Eigenvalues --- 0.23429 0.24973 0.24991 0.25000 0.25482 Eigenvalues --- 0.29777 0.31815 0.32300 0.35150 0.35587 Eigenvalues --- 0.35588 0.35606 0.35787 0.35848 0.42191 Eigenvalues --- 0.42960 0.49121 0.52678 0.53029 0.58775 Eigenvalues --- 1.02880 1.04177 1.05429 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-6.79912272D-04. EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.39399 0.60601 0.00000 Iteration 1 RMS(Cart)= 0.03512903 RMS(Int)= 0.00055763 Iteration 2 RMS(Cart)= 0.00083103 RMS(Int)= 0.00004272 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00004272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77461 -0.00090 -0.00173 -0.00064 -0.00239 2.77222 R2 2.77308 -0.00080 -0.00158 -0.00052 -0.00213 2.77095 R3 2.11674 0.00055 -0.00396 0.00062 -0.00334 2.11340 R4 2.88700 0.00447 0.02203 0.01048 0.03250 2.91950 R5 2.57680 -0.00017 -0.00118 0.00020 -0.00098 2.57582 R6 2.04250 0.00023 -0.00018 0.00085 0.00067 2.04317 R7 2.65846 0.00029 0.00048 0.00101 0.00151 2.65997 R8 2.04166 0.00007 -0.00037 0.00064 0.00026 2.04192 R9 2.66128 0.00010 0.00000 0.00093 0.00096 2.66224 R10 2.86120 0.00048 0.00045 0.00101 0.00146 2.86266 R11 2.57898 -0.00018 -0.00103 0.00003 -0.00099 2.57799 R12 2.04009 0.00013 -0.00036 0.00067 0.00031 2.04039 R13 2.04280 0.00021 -0.00019 0.00081 0.00063 2.04342 R14 2.50871 0.00102 0.00061 0.00141 0.00201 2.51072 R15 2.27932 -0.00262 -0.00031 -0.00235 -0.00266 2.27666 R16 1.83875 0.00002 -0.00015 0.00020 0.00006 1.83880 R17 2.29603 -0.00293 -0.00295 -0.00203 -0.00498 2.29105 R18 2.29633 -0.00309 -0.00306 -0.00213 -0.00519 2.29113 A1 2.05694 0.00042 0.00175 -0.00025 0.00163 2.05857 A2 1.76827 0.00010 0.01791 0.00033 0.01831 1.78658 A3 2.00872 -0.00026 -0.00999 0.00131 -0.00858 2.00014 A4 1.76743 0.00009 0.01758 0.00047 0.01812 1.78555 A5 2.00937 -0.00031 -0.00999 0.00082 -0.00906 2.00030 A6 1.78729 0.00004 -0.00956 -0.00370 -0.01336 1.77393 A7 2.08239 -0.00004 0.00105 0.00066 0.00167 2.08406 A8 2.06764 -0.00008 0.00101 -0.00134 -0.00031 2.06733 A9 2.12988 0.00015 -0.00151 0.00096 -0.00054 2.12934 A10 2.09104 -0.00000 -0.00070 0.00018 -0.00051 2.09053 A11 2.11025 0.00020 0.00047 0.00171 0.00218 2.11243 A12 2.08137 -0.00020 0.00016 -0.00189 -0.00173 2.07964 A13 2.13825 -0.00031 0.00098 -0.00118 -0.00017 2.13808 A14 2.03880 -0.00012 -0.00038 -0.00072 -0.00112 2.03767 A15 2.10581 0.00043 -0.00056 0.00187 0.00130 2.10711 A16 2.08773 0.00000 -0.00099 0.00038 -0.00060 2.08712 A17 2.09564 -0.00016 0.00024 -0.00146 -0.00123 2.09441 A18 2.09921 0.00015 0.00069 0.00110 0.00178 2.10099 A19 2.08434 -0.00003 0.00140 0.00053 0.00189 2.08623 A20 2.06826 -0.00012 0.00076 -0.00149 -0.00071 2.06755 A21 2.12742 0.00017 -0.00159 0.00121 -0.00037 2.12705 A22 1.96097 -0.00050 -0.00052 -0.00128 -0.00191 1.95906 A23 2.12737 0.00030 0.00219 -0.00081 0.00127 2.12865 A24 2.19308 0.00043 -0.00062 0.00314 0.00241 2.19548 A25 1.90877 -0.00008 0.00011 -0.00022 -0.00011 1.90866 A26 2.03700 -0.00070 -0.00117 -0.00347 -0.00464 2.03236 A27 2.03575 -0.00060 -0.00115 -0.00314 -0.00429 2.03146 A28 2.21011 0.00130 0.00222 0.00666 0.00888 2.21899 D1 -0.23839 0.00012 0.01662 0.00152 0.01817 -0.22022 D2 2.98834 -0.00019 0.00890 -0.00214 0.00679 2.99513 D3 1.66986 0.00046 0.05035 0.00219 0.05248 1.72234 D4 -1.38660 0.00015 0.04262 -0.00147 0.04110 -1.34549 D5 -2.70031 0.00046 0.04536 -0.00146 0.04392 -2.65639 D6 0.52642 0.00015 0.03763 -0.00511 0.03254 0.55895 D7 0.23989 -0.00013 -0.01716 -0.00160 -0.01879 0.22111 D8 -2.98547 0.00018 -0.00905 0.00177 -0.00731 -2.99278 D9 -1.66883 -0.00047 -0.05106 -0.00219 -0.05320 -1.72203 D10 1.38899 -0.00017 -0.04294 0.00118 -0.04172 1.34727 D11 2.70157 -0.00045 -0.04590 0.00156 -0.04435 2.65722 D12 -0.52379 -0.00015 -0.03779 0.00493 -0.03287 -0.55666 D13 2.82211 0.00001 -0.01090 0.00184 -0.00913 2.81297 D14 -0.34506 -0.00008 -0.01451 0.00362 -0.01096 -0.35602 D15 0.34138 0.00006 0.01204 -0.00062 0.01149 0.35288 D16 -2.82578 -0.00004 0.00843 0.00116 0.00967 -2.81611 D17 -1.55948 0.00005 0.00076 0.00063 0.00138 -1.55810 D18 1.55654 -0.00004 -0.00285 0.00241 -0.00044 1.55610 D19 0.11469 -0.00003 -0.00402 -0.00173 -0.00577 0.10892 D20 -3.06206 -0.00021 -0.00631 -0.00155 -0.00787 -3.06993 D21 -3.11520 0.00027 0.00411 0.00195 0.00605 -3.10915 D22 -0.00876 0.00009 0.00182 0.00213 0.00395 -0.00481 D23 0.01432 -0.00013 -0.00891 0.00210 -0.00681 0.00751 D24 3.12840 -0.00013 -0.00741 0.00077 -0.00664 3.12176 D25 -3.09270 0.00004 -0.00667 0.00185 -0.00483 -3.09753 D26 0.02137 0.00004 -0.00517 0.00052 -0.00465 0.01672 D27 -0.01305 0.00012 0.00832 -0.00216 0.00617 -0.00688 D28 3.09113 -0.00003 0.00648 -0.00185 0.00465 3.09577 D29 -3.12609 0.00012 0.00676 -0.00074 0.00602 -3.12007 D30 -0.02192 -0.00003 0.00492 -0.00043 0.00450 -0.01741 D31 3.10966 0.00195 0.04019 0.00560 0.04576 -3.12777 D32 0.02850 -0.00185 -0.00066 -0.01257 -0.01320 0.01529 D33 -0.05891 0.00194 0.04168 0.00425 0.04591 -0.01300 D34 -3.14007 -0.00186 0.00083 -0.01392 -0.01306 3.13006 D35 -0.11731 0.00006 0.00513 0.00186 0.00701 -0.11030 D36 3.11100 -0.00024 -0.00338 -0.00149 -0.00487 3.10613 D37 3.06178 0.00021 0.00698 0.00160 0.00860 3.07038 D38 0.00690 -0.00008 -0.00153 -0.00175 -0.00328 0.00363 D39 -3.10162 -0.00221 -0.02314 -0.01101 -0.03421 -3.13584 D40 -0.02318 0.00175 0.01953 0.00781 0.02740 0.00422 Item Value Threshold Converged? Maximum Force 0.004466 0.000450 NO RMS Force 0.000940 0.000300 NO Maximum Displacement 0.159310 0.001800 NO RMS Displacement 0.035187 0.001200 NO Predicted change in Energy=-3.480459D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003403 0.062353 0.005597 2 6 0 -0.005728 0.070966 1.472538 3 6 0 1.176929 0.037570 2.149410 4 6 0 2.390274 0.128221 1.441672 5 6 0 2.440955 0.263180 0.040269 6 6 0 1.279975 0.301392 -0.675090 7 1 0 1.274583 0.436284 -1.747963 8 1 0 3.392885 0.371840 -0.457566 9 6 0 3.662299 0.110827 2.264125 10 8 0 4.750628 0.217792 1.509588 11 1 0 5.540324 0.196880 2.077720 12 8 0 3.644351 0.008302 3.464377 13 1 0 1.199936 -0.023363 3.227985 14 1 0 -0.958696 0.033775 1.981909 15 1 0 -0.193926 -1.013224 -0.228780 16 7 0 -1.213919 0.752434 -0.649176 17 8 0 -1.088621 1.081464 -1.809298 18 8 0 -2.199767 0.878802 0.045147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466994 0.000000 3 C 2.444118 1.363066 0.000000 4 C 2.786360 2.396884 1.407593 0.000000 5 C 2.446057 2.841584 2.469239 1.408798 0.000000 6 C 1.466326 2.513650 2.838666 2.396546 1.364212 7 H 2.197884 3.484864 3.918932 3.393146 2.142000 8 H 3.434951 3.919999 3.437808 2.161408 1.079730 9 C 4.300096 3.752682 2.489095 1.514854 2.541738 10 O 4.982198 4.758766 3.634994 2.363029 2.737800 11 H 5.913483 5.580393 4.366891 3.214356 3.709675 12 O 5.022209 4.158657 2.796099 2.382945 3.638357 13 H 3.438434 2.131694 1.080539 2.151929 3.432750 14 H 2.198240 1.081198 2.142186 3.393578 3.921762 15 H 1.118363 2.026171 2.939251 3.281980 2.940101 16 N 1.544931 2.534915 3.749569 4.213252 3.751374 17 O 2.350521 3.600584 4.679081 4.855943 4.067972 18 O 2.349917 2.739315 4.066653 4.856143 4.681380 6 7 8 9 10 6 C 0.000000 7 H 1.081332 0.000000 8 H 2.125245 2.481225 0.000000 9 C 3.788241 4.680167 2.747420 0.000000 10 O 4.101858 4.768885 2.395182 1.328618 0.000000 11 H 5.073407 5.734955 3.327128 1.889214 0.973052 12 O 4.776125 5.741730 3.946775 1.204756 2.255866 13 H 3.917381 4.997690 4.306797 2.647690 3.952019 14 H 3.484668 4.365946 5.000158 4.630246 5.731782 15 H 2.024795 2.562325 3.851747 4.727424 5.383859 16 N 2.534486 2.738598 4.626468 5.716335 6.365683 17 O 2.739560 2.450459 4.734410 6.332942 6.771836 18 O 3.600104 3.934739 5.638039 6.314861 7.133688 11 12 13 14 15 11 H 0.000000 12 O 2.356500 0.000000 13 H 4.495618 2.456023 0.000000 14 H 6.501772 4.835949 2.493123 0.000000 15 H 6.298088 5.423587 3.856410 2.562855 0.000000 16 N 7.305094 6.409200 4.632595 2.739383 2.081987 17 O 7.735264 7.166893 5.642017 3.935451 2.772406 18 O 8.031524 6.826611 4.743663 2.450586 2.770956 16 17 18 16 N 0.000000 17 O 1.212370 0.000000 18 O 1.212415 2.171332 0.000000 Stoichiometry C7H6NO4(1+) Framework group C1[X(C7H6NO4)] Deg. of freedom 48 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 -1.415719 -0.000102 0.421893 2 6 0 -0.701953 1.264457 0.213326 3 6 0 0.656488 1.255686 0.101474 4 6 0 1.346181 0.029532 0.054700 5 6 0 0.685267 -1.213369 0.110387 6 6 0 -0.673923 -1.249022 0.221771 7 1 0 -1.221437 -2.181401 0.235117 8 1 0 1.250644 -2.129607 0.028693 9 6 0 2.851812 0.099478 -0.096840 10 8 0 3.408736 -1.105704 -0.147825 11 1 0 4.372878 -1.011855 -0.239757 12 8 0 3.438457 1.149941 -0.158590 13 1 0 1.214135 2.177008 0.013376 14 1 0 -1.270170 2.184256 0.222761 15 1 0 -1.586848 0.000984 1.527085 16 7 0 -2.863276 -0.018100 -0.117613 17 8 0 -3.361601 -1.109753 -0.290261 18 8 0 -3.386240 1.061435 -0.293856 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7638312 0.4779811 0.4140813 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 384 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 552 primitive gaussians, 384 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 666.5153424564 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.415719 -0.000102 0.421893 2 C 2 1.9255 1.100 -0.701953 1.264457 0.213326 3 C 3 1.9255 1.100 0.656488 1.255686 0.101474 4 C 4 1.9255 1.100 1.346181 0.029532 0.054700 5 C 5 1.9255 1.100 0.685267 -1.213369 0.110387 6 C 6 1.9255 1.100 -0.673923 -1.249022 0.221771 7 H 7 1.4430 1.100 -1.221437 -2.181401 0.235117 8 H 8 1.4430 1.100 1.250644 -2.129607 0.028693 9 C 9 1.9255 1.100 2.851812 0.099478 -0.096840 10 O 10 1.7500 1.100 3.408736 -1.105704 -0.147825 11 H 11 1.4430 1.100 4.372878 -1.011855 -0.239757 12 O 12 1.7500 1.100 3.438457 1.149941 -0.158590 13 H 13 1.4430 1.100 1.214135 2.177008 0.013376 14 H 14 1.4430 1.100 -1.270170 2.184256 0.222761 15 H 15 1.4430 1.100 -1.586848 0.000984 1.527085 16 N 16 1.8300 1.100 -2.863276 -0.018100 -0.117613 17 O 17 1.7500 1.100 -3.361601 -1.109753 -0.290261 18 O 18 1.7500 1.100 -3.386240 1.061435 -0.293856 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.90D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262261/Gau-18334.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000329 0.000225 0.000062 Ang= 0.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. Inv3: Mode=1 IEnd= 7795632. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 210. Iteration 1 A*A^-1 deviation from orthogonality is 3.86D-15 for 1005 371. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 210. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1152 364. Error on total polarization charges = 0.00875 SCF Done: E(RB3LYP) = -625.873218543 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0037 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000887427 0.000371777 0.000622015 2 6 -0.000000267 -0.000101434 -0.000316520 3 6 -0.000138168 -0.000067024 -0.000101002 4 6 0.000090537 -0.000117439 -0.000318910 5 6 -0.000221923 -0.000030597 0.000038402 6 6 -0.000220957 -0.000125908 0.000104966 7 1 -0.000048118 0.000047684 0.000000612 8 1 0.000022104 -0.000012389 0.000033960 9 6 -0.000280467 0.000152973 0.001509574 10 8 0.000211956 -0.000114174 -0.000237664 11 1 0.000031281 0.000020770 -0.000006887 12 8 0.000113633 0.000045548 -0.000981779 13 1 0.000046843 0.000036519 -0.000016567 14 1 -0.000037207 0.000099139 -0.000024951 15 1 0.000117887 -0.000300130 0.000038966 16 7 -0.001232111 0.000721462 -0.000591302 17 8 -0.000203572 -0.000416345 0.001007317 18 8 0.000861123 -0.000210433 -0.000760230 ------------------------------------------------------------------- Cartesian Forces: Max 0.001509574 RMS 0.000436582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001151741 RMS 0.000237993 Search for a local minimum. Step number 7 out of a maximum of 96 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 1 3 2 4 5 6 7 DE= -3.25D-04 DEPred=-3.48D-04 R= 9.35D-01 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 3.2787D-01 4.7989D-01 Trust test= 9.35D-01 RLast= 1.60D-01 DXMaxT set to 3.28D-01 ITU= 1 -1 1 1 -1 1 0 Eigenvalues --- 0.00230 0.00448 0.00695 0.01554 0.01702 Eigenvalues --- 0.01837 0.02048 0.02056 0.02270 0.02301 Eigenvalues --- 0.02574 0.02878 0.05054 0.06457 0.06791 Eigenvalues --- 0.07752 0.15531 0.15935 0.15951 0.15989 Eigenvalues --- 0.16037 0.18323 0.19689 0.21938 0.22276 Eigenvalues --- 0.23368 0.24892 0.25000 0.25005 0.25765 Eigenvalues --- 0.30093 0.31993 0.33092 0.35144 0.35588 Eigenvalues --- 0.35598 0.35641 0.35820 0.36747 0.42728 Eigenvalues --- 0.43173 0.49130 0.52682 0.53847 0.58424 Eigenvalues --- 0.99514 1.02881 1.05389 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-2.55147929D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.52448 -0.02509 -0.37331 -0.12608 Iteration 1 RMS(Cart)= 0.01401123 RMS(Int)= 0.00007658 Iteration 2 RMS(Cart)= 0.00011196 RMS(Int)= 0.00003273 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77222 -0.00039 0.00055 -0.00178 -0.00121 2.77101 R2 2.77095 -0.00035 0.00053 -0.00165 -0.00110 2.76986 R3 2.11340 0.00025 0.00201 0.00009 0.00210 2.11550 R4 2.91950 0.00066 -0.00448 0.00331 -0.00117 2.91833 R5 2.57582 -0.00007 0.00069 -0.00039 0.00031 2.57613 R6 2.04317 0.00002 0.00050 -0.00029 0.00021 2.04338 R7 2.65997 -0.00000 0.00031 -0.00019 0.00010 2.66006 R8 2.04192 -0.00002 0.00051 -0.00036 0.00015 2.04207 R9 2.66224 -0.00011 0.00052 -0.00054 -0.00005 2.66219 R10 2.86266 0.00021 0.00031 0.00044 0.00075 2.86341 R11 2.57799 -0.00008 0.00055 -0.00030 0.00026 2.57824 R12 2.04039 0.00000 0.00050 -0.00034 0.00016 2.04056 R13 2.04342 0.00001 0.00048 -0.00031 0.00018 2.04360 R14 2.51072 0.00033 0.00044 0.00031 0.00075 2.51148 R15 2.27666 -0.00098 -0.00099 -0.00031 -0.00130 2.27536 R16 1.83880 0.00002 0.00018 -0.00010 0.00008 1.83888 R17 2.29105 -0.00110 0.00031 -0.00098 -0.00068 2.29037 R18 2.29113 -0.00115 0.00030 -0.00103 -0.00073 2.29041 A1 2.05857 0.00012 -0.00089 0.00164 0.00063 2.05920 A2 1.78658 -0.00006 -0.00739 0.00147 -0.00599 1.78058 A3 2.00014 -0.00001 0.00503 -0.00133 0.00360 2.00374 A4 1.78555 -0.00007 -0.00718 0.00106 -0.00619 1.77936 A5 2.00030 -0.00002 0.00480 -0.00124 0.00346 2.00376 A6 1.77393 -0.00000 0.00223 -0.00126 0.00107 1.77499 A7 2.08406 -0.00003 -0.00003 -0.00102 -0.00101 2.08304 A8 2.06733 -0.00002 -0.00114 0.00090 -0.00026 2.06707 A9 2.12934 0.00005 0.00111 0.00006 0.00114 2.13048 A10 2.09053 0.00002 0.00042 -0.00014 0.00028 2.09081 A11 2.11243 0.00004 0.00067 -0.00028 0.00039 2.11282 A12 2.07964 -0.00006 -0.00106 0.00041 -0.00065 2.07899 A13 2.13808 -0.00013 -0.00099 0.00031 -0.00072 2.13736 A14 2.03767 0.00001 -0.00023 0.00003 -0.00019 2.03749 A15 2.10711 0.00012 0.00120 -0.00034 0.00088 2.10799 A16 2.08712 0.00003 0.00064 -0.00030 0.00033 2.08745 A17 2.09441 -0.00006 -0.00086 0.00032 -0.00054 2.09387 A18 2.10099 0.00003 0.00025 -0.00002 0.00023 2.10122 A19 2.08623 -0.00002 -0.00024 -0.00088 -0.00108 2.08515 A20 2.06755 -0.00003 -0.00111 0.00086 -0.00027 2.06728 A21 2.12705 0.00005 0.00126 -0.00008 0.00116 2.12821 A22 1.95906 -0.00020 -0.00026 -0.00061 -0.00089 1.95817 A23 2.12865 0.00021 -0.00150 0.00180 0.00028 2.12893 A24 2.19548 -0.00001 0.00181 -0.00119 0.00060 2.19608 A25 1.90866 0.00005 -0.00013 0.00028 0.00015 1.90881 A26 2.03236 0.00002 -0.00113 0.00090 -0.00023 2.03213 A27 2.03146 0.00007 -0.00100 0.00100 -0.00000 2.03146 A28 2.21899 -0.00009 0.00219 -0.00201 0.00018 2.21917 D1 -0.22022 -0.00002 -0.00554 -0.00187 -0.00743 -0.22765 D2 2.99513 -0.00000 -0.00451 -0.00102 -0.00555 2.98958 D3 1.72234 -0.00010 -0.01972 0.00110 -0.01857 1.70377 D4 -1.34549 -0.00008 -0.01869 0.00195 -0.01669 -1.36219 D5 -2.65639 -0.00014 -0.01921 -0.00007 -0.01930 -2.67570 D6 0.55895 -0.00012 -0.01819 0.00078 -0.01742 0.54153 D7 0.22111 0.00003 0.00570 0.00218 0.00791 0.22901 D8 -2.99278 0.00000 0.00443 0.00068 0.00513 -2.98765 D9 -1.72203 0.00010 0.02000 -0.00102 0.01893 -1.70309 D10 1.34727 0.00007 0.01872 -0.00252 0.01616 1.36343 D11 2.65722 0.00015 0.01947 0.00034 0.01983 2.67705 D12 -0.55666 0.00012 0.01820 -0.00115 0.01705 -0.53961 D13 2.81297 0.00017 0.00531 -0.00083 0.00454 2.81752 D14 -0.35602 -0.00000 0.00754 -0.00485 0.00276 -0.35326 D15 0.35288 -0.00001 -0.00542 -0.00028 -0.00577 0.34711 D16 -2.81611 -0.00017 -0.00319 -0.00430 -0.00756 -2.82367 D17 -1.55810 0.00009 -0.00014 -0.00033 -0.00047 -1.55857 D18 1.55610 -0.00008 0.00210 -0.00435 -0.00226 1.55384 D19 0.10892 -0.00002 0.00065 0.00070 0.00136 0.11028 D20 -3.06993 0.00001 0.00158 0.00048 0.00207 -3.06786 D21 -3.10915 -0.00004 -0.00050 -0.00015 -0.00065 -3.10980 D22 -0.00481 -0.00001 0.00042 -0.00037 0.00005 -0.00476 D23 0.00751 0.00003 0.00445 -0.00008 0.00438 0.01189 D24 3.12176 0.00004 0.00348 -0.00003 0.00345 3.12521 D25 -3.09753 0.00000 0.00351 0.00015 0.00366 -3.09387 D26 0.01672 0.00001 0.00254 0.00019 0.00274 0.01946 D27 -0.00688 -0.00003 -0.00426 0.00037 -0.00389 -0.01077 D28 3.09577 -0.00000 -0.00346 0.00012 -0.00335 3.09243 D29 -3.12007 -0.00003 -0.00323 0.00032 -0.00291 -3.12298 D30 -0.01741 -0.00000 -0.00243 0.00006 -0.00237 -0.01978 D31 -3.12777 -0.00013 -0.01024 -0.00654 -0.01678 3.13864 D32 0.01529 0.00003 -0.00912 -0.00642 -0.01553 -0.00024 D33 -0.01300 -0.00013 -0.01122 -0.00649 -0.01771 -0.03071 D34 3.13006 0.00003 -0.01010 -0.00636 -0.01647 3.11359 D35 -0.11030 0.00001 -0.00101 -0.00126 -0.00229 -0.11259 D36 3.10613 0.00004 0.00041 0.00025 0.00065 3.10678 D37 3.07038 -0.00002 -0.00179 -0.00101 -0.00281 3.06756 D38 0.00363 0.00002 -0.00037 0.00050 0.00012 0.00375 D39 -3.13584 0.00008 0.00045 -0.00015 0.00030 -3.13553 D40 0.00422 -0.00008 -0.00071 -0.00028 -0.00100 0.00322 Item Value Threshold Converged? Maximum Force 0.001152 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.055310 0.001800 NO RMS Displacement 0.014010 0.001200 NO Predicted change in Energy=-1.062229D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004894 0.071400 0.006978 2 6 0 -0.005391 0.080199 1.473270 3 6 0 1.177455 0.043824 2.149983 4 6 0 2.391092 0.132948 1.442448 5 6 0 2.441091 0.274527 0.041699 6 6 0 1.279876 0.316369 -0.673333 7 1 0 1.273091 0.455712 -1.745722 8 1 0 3.393169 0.384854 -0.455671 9 6 0 3.663312 0.107531 2.265121 10 8 0 4.752396 0.193127 1.508250 11 1 0 5.542520 0.167611 2.075667 12 8 0 3.644719 0.016039 3.465564 13 1 0 1.200955 -0.019000 3.228516 14 1 0 -0.959021 0.043704 1.981690 15 1 0 -0.175478 -1.009682 -0.220943 16 7 0 -1.220795 0.739436 -0.653565 17 8 0 -1.097982 1.063626 -1.814939 18 8 0 -2.210016 0.853271 0.037450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466355 0.000000 3 C 2.442976 1.363228 0.000000 4 C 2.785373 2.397262 1.407644 0.000000 5 C 2.444898 2.841203 2.468777 1.408773 0.000000 6 C 1.465746 2.513084 2.838288 2.396867 1.364347 7 H 2.197266 3.483883 3.918586 3.393896 2.142879 8 H 3.434051 3.919674 3.437313 2.161127 1.079815 9 C 4.299366 3.753287 2.489337 1.515250 2.542699 10 O 4.980704 4.759256 3.635149 2.362987 2.738526 11 H 5.912194 5.581204 4.367452 3.214602 3.710433 12 O 5.021276 4.158925 2.796233 2.382908 3.638459 13 H 3.437593 2.132135 1.080618 2.151640 3.432186 14 H 2.197587 1.081311 2.143094 3.394407 3.921429 15 H 1.119473 2.021665 2.926020 3.264928 2.926536 16 N 1.544313 2.536775 3.754379 4.219813 3.756187 17 O 2.349517 3.601833 4.683825 4.863164 4.073674 18 O 2.349059 2.742187 4.073446 4.864471 4.686978 6 7 8 9 10 6 C 0.000000 7 H 1.081426 0.000000 8 H 2.125576 2.482737 0.000000 9 C 3.789313 4.682014 2.748199 0.000000 10 O 4.102790 4.771043 2.396089 1.329016 0.000000 11 H 5.074373 5.737076 3.327848 1.889689 0.973092 12 O 4.776311 5.742424 3.946566 1.204068 2.255966 13 H 3.917030 4.997360 4.306058 2.647139 3.951841 14 H 3.483698 4.364135 4.999867 4.631455 5.732953 15 H 2.020179 2.563334 3.838629 4.707971 5.359179 16 N 2.536283 2.737293 4.631798 5.724730 6.375806 17 O 2.741508 2.448742 4.741179 6.342786 6.784414 18 O 3.601780 3.933166 5.644313 6.325712 7.146623 11 12 13 14 15 11 H 0.000000 12 O 2.357209 0.000000 13 H 4.495895 2.455485 0.000000 14 H 6.503400 4.837052 2.494795 0.000000 15 H 6.273431 5.407065 3.843799 2.564207 0.000000 16 N 7.315608 6.415899 4.637958 2.738091 2.083090 17 O 7.748285 7.174564 5.647445 3.933693 2.773165 18 O 8.045264 6.835996 4.751682 2.449583 2.770687 16 17 18 16 N 0.000000 17 O 1.212011 0.000000 18 O 1.212031 2.170763 0.000000 Stoichiometry C7H6NO4(1+) Framework group C1[X(C7H6NO4)] Deg. of freedom 48 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 -1.413675 -0.001769 0.407874 2 6 0 -0.701207 1.263282 0.202373 3 6 0 0.657783 1.255006 0.095288 4 6 0 1.348285 0.029237 0.048818 5 6 0 0.686569 -1.213603 0.094890 6 6 0 -0.673186 -1.249645 0.200766 7 1 0 -1.221974 -2.181455 0.207381 8 1 0 1.252411 -2.129426 0.010673 9 6 0 2.855226 0.100574 -0.092683 10 8 0 3.414200 -1.104780 -0.123541 11 1 0 4.378950 -1.010987 -0.209388 12 8 0 3.440128 1.150696 -0.162775 13 1 0 1.215976 2.176479 0.011362 14 1 0 -1.270725 2.182406 0.212083 15 1 0 -1.567875 -0.005037 1.516672 16 7 0 -2.868252 -0.017799 -0.110632 17 8 0 -3.368391 -1.108622 -0.280739 18 8 0 -3.394408 1.061971 -0.272735 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7772562 0.4769741 0.4130724 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 384 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 552 primitive gaussians, 384 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 666.4155122219 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.413675 -0.001769 0.407874 2 C 2 1.9255 1.100 -0.701207 1.263282 0.202373 3 C 3 1.9255 1.100 0.657783 1.255006 0.095288 4 C 4 1.9255 1.100 1.348285 0.029237 0.048818 5 C 5 1.9255 1.100 0.686569 -1.213603 0.094890 6 C 6 1.9255 1.100 -0.673186 -1.249645 0.200766 7 H 7 1.4430 1.100 -1.221974 -2.181455 0.207381 8 H 8 1.4430 1.100 1.252411 -2.129426 0.010673 9 C 9 1.9255 1.100 2.855226 0.100574 -0.092683 10 O 10 1.7500 1.100 3.414200 -1.104780 -0.123541 11 H 11 1.4430 1.100 4.378950 -1.010987 -0.209388 12 O 12 1.7500 1.100 3.440128 1.150696 -0.162775 13 H 13 1.4430 1.100 1.215976 2.176479 0.011362 14 H 14 1.4430 1.100 -1.270725 2.182406 0.212083 15 H 15 1.4430 1.100 -1.567875 -0.005037 1.516672 16 N 16 1.8300 1.100 -2.868252 -0.017799 -0.110632 17 O 17 1.7500 1.100 -3.368391 -1.108622 -0.280739 18 O 18 1.7500 1.100 -3.394408 1.061971 -0.272735 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.91D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262261/Gau-18334.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000229 -0.000118 -0.000070 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. Inv3: Mode=1 IEnd= 7834368. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 530 310. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 913. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1440 580. Error on total polarization charges = 0.00875 SCF Done: E(RB3LYP) = -625.873227987 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0037 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000875243 -0.000176552 0.000525063 2 6 -0.000244362 0.000000977 -0.000240383 3 6 0.000097837 0.000006374 -0.000011654 4 6 -0.000113036 -0.000108820 -0.000259452 5 6 0.000072951 0.000040352 0.000152689 6 6 -0.000319416 -0.000059976 -0.000088183 7 1 0.000040298 -0.000042652 0.000047718 8 1 -0.000049489 -0.000011332 0.000001633 9 6 -0.000282008 0.000127378 0.000284666 10 8 0.000137796 -0.000057709 -0.000067529 11 1 -0.000031432 0.000033901 -0.000010874 12 8 0.000157936 0.000040711 -0.000093444 13 1 -0.000035008 0.000039979 -0.000059579 14 1 0.000053758 -0.000000800 0.000008080 15 1 -0.000073772 -0.000096537 -0.000050084 16 7 -0.000573391 0.000402617 -0.000254781 17 8 -0.000105093 -0.000106690 0.000420603 18 8 0.000391187 -0.000031221 -0.000304490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000875243 RMS 0.000224176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000493336 RMS 0.000115302 Search for a local minimum. Step number 8 out of a maximum of 96 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 1 3 2 4 5 6 7 8 DE= -9.44D-06 DEPred=-1.06D-05 R= 8.89D-01 TightC=F SS= 1.41D+00 RLast= 6.52D-02 DXNew= 5.5141D-01 1.9547D-01 Trust test= 8.89D-01 RLast= 6.52D-02 DXMaxT set to 3.28D-01 ITU= 1 1 -1 1 1 -1 1 0 Eigenvalues --- 0.00230 0.00425 0.00955 0.01625 0.01703 Eigenvalues --- 0.01840 0.02049 0.02099 0.02271 0.02332 Eigenvalues --- 0.02571 0.02894 0.05211 0.06725 0.06777 Eigenvalues --- 0.07760 0.15623 0.15931 0.15961 0.15991 Eigenvalues --- 0.16040 0.17938 0.19795 0.21948 0.22355 Eigenvalues --- 0.23619 0.24854 0.25003 0.25040 0.25955 Eigenvalues --- 0.30179 0.31826 0.33357 0.34769 0.35588 Eigenvalues --- 0.35595 0.35647 0.35821 0.36770 0.42820 Eigenvalues --- 0.43203 0.49129 0.52694 0.53979 0.58189 Eigenvalues --- 0.94248 1.02882 1.05555 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-7.84362263D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95458 0.32804 -0.08592 -0.41557 0.21887 Iteration 1 RMS(Cart)= 0.00617880 RMS(Int)= 0.00002803 Iteration 2 RMS(Cart)= 0.00002471 RMS(Int)= 0.00002290 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77101 -0.00031 -0.00071 -0.00022 -0.00095 2.77006 R2 2.76986 -0.00027 -0.00063 -0.00019 -0.00083 2.76902 R3 2.11550 0.00011 -0.00061 0.00028 -0.00033 2.11516 R4 2.91833 0.00041 0.00794 -0.00275 0.00520 2.92353 R5 2.57613 -0.00005 -0.00032 0.00016 -0.00015 2.57597 R6 2.04338 -0.00004 0.00024 -0.00031 -0.00007 2.04331 R7 2.66006 -0.00007 0.00042 -0.00039 0.00004 2.66010 R8 2.04207 -0.00006 0.00008 -0.00020 -0.00012 2.04195 R9 2.66219 -0.00014 0.00025 -0.00040 -0.00014 2.66205 R10 2.86341 0.00004 0.00039 -0.00012 0.00027 2.86368 R11 2.57824 -0.00002 -0.00035 0.00026 -0.00009 2.57815 R12 2.04056 -0.00004 0.00012 -0.00023 -0.00010 2.04045 R13 2.04360 -0.00005 0.00023 -0.00032 -0.00009 2.04351 R14 2.51148 0.00013 0.00054 -0.00014 0.00040 2.51188 R15 2.27536 -0.00010 -0.00084 0.00054 -0.00031 2.27505 R16 1.83888 -0.00003 0.00001 -0.00006 -0.00004 1.83883 R17 2.29037 -0.00044 -0.00126 0.00028 -0.00097 2.28939 R18 2.29041 -0.00049 -0.00131 0.00028 -0.00104 2.28937 A1 2.05920 0.00021 0.00038 0.00053 0.00098 2.06018 A2 1.78058 0.00001 0.00351 -0.00032 0.00325 1.78383 A3 2.00374 -0.00017 -0.00160 -0.00070 -0.00224 2.00150 A4 1.77936 -0.00002 0.00350 -0.00047 0.00308 1.78244 A5 2.00376 -0.00007 -0.00177 -0.00018 -0.00190 2.00186 A6 1.77499 0.00006 -0.00309 0.00135 -0.00180 1.77319 A7 2.08304 -0.00010 0.00024 -0.00025 -0.00004 2.08301 A8 2.06707 0.00008 -0.00015 0.00050 0.00036 2.06743 A9 2.13048 0.00002 0.00004 -0.00019 -0.00014 2.13035 A10 2.09081 -0.00002 -0.00012 0.00002 -0.00011 2.09070 A11 2.11282 -0.00003 0.00061 -0.00055 0.00006 2.11287 A12 2.07899 0.00005 -0.00048 0.00049 0.00001 2.07900 A13 2.13736 0.00004 -0.00016 0.00037 0.00023 2.13759 A14 2.03749 0.00000 -0.00025 0.00007 -0.00019 2.03729 A15 2.10799 -0.00005 0.00040 -0.00047 -0.00008 2.10790 A16 2.08745 -0.00004 -0.00010 -0.00013 -0.00023 2.08722 A17 2.09387 0.00004 -0.00037 0.00041 0.00004 2.09391 A18 2.10122 0.00000 0.00047 -0.00031 0.00015 2.10138 A19 2.08515 -0.00008 0.00025 -0.00015 0.00007 2.08522 A20 2.06728 0.00008 -0.00024 0.00055 0.00032 2.06760 A21 2.12821 0.00000 0.00011 -0.00034 -0.00022 2.12800 A22 1.95817 -0.00011 -0.00088 0.00047 -0.00046 1.95771 A23 2.12893 0.00023 0.00026 0.00060 0.00081 2.12974 A24 2.19608 -0.00012 0.00078 -0.00108 -0.00035 2.19574 A25 1.90881 -0.00002 -0.00011 0.00009 -0.00002 1.90879 A26 2.03213 0.00008 -0.00151 0.00141 -0.00010 2.03203 A27 2.03146 -0.00001 -0.00137 0.00102 -0.00034 2.03112 A28 2.21917 -0.00007 0.00289 -0.00245 0.00044 2.21961 D1 -0.22765 -0.00000 0.00245 0.00182 0.00429 -0.22336 D2 2.98958 -0.00003 0.00057 0.00092 0.00151 2.99109 D3 1.70377 0.00007 0.00933 0.00127 0.01056 1.71433 D4 -1.36219 0.00004 0.00745 0.00037 0.00778 -1.35440 D5 -2.67570 0.00008 0.00702 0.00239 0.00941 -2.66628 D6 0.54153 0.00004 0.00514 0.00149 0.00664 0.54817 D7 0.22901 0.00001 -0.00255 -0.00174 -0.00431 0.22470 D8 -2.98765 0.00004 -0.00076 -0.00083 -0.00160 -2.98925 D9 -1.70309 -0.00008 -0.00944 -0.00127 -0.01068 -1.71377 D10 1.36343 -0.00004 -0.00764 -0.00035 -0.00796 1.35547 D11 2.67705 -0.00011 -0.00705 -0.00251 -0.00957 2.66748 D12 -0.53961 -0.00007 -0.00526 -0.00159 -0.00686 -0.54647 D13 2.81752 0.00002 -0.00119 -0.00158 -0.00281 2.81471 D14 -0.35326 0.00003 -0.00083 -0.00217 -0.00304 -0.35630 D15 0.34711 -0.00003 0.00226 -0.00133 0.00097 0.34808 D16 -2.82367 -0.00001 0.00262 -0.00192 0.00074 -2.82293 D17 -1.55857 -0.00001 0.00058 -0.00147 -0.00089 -1.55946 D18 1.55384 0.00000 0.00094 -0.00206 -0.00112 1.55272 D19 0.11028 -0.00001 -0.00102 -0.00030 -0.00133 0.10895 D20 -3.06786 -0.00005 -0.00116 -0.00147 -0.00264 -3.07050 D21 -3.10980 0.00003 0.00091 0.00066 0.00157 -3.10823 D22 -0.00476 -0.00001 0.00078 -0.00051 0.00026 -0.00449 D23 0.01189 -0.00002 -0.00042 -0.00146 -0.00189 0.01000 D24 3.12521 -0.00008 -0.00112 -0.00272 -0.00385 3.12137 D25 -3.09387 0.00001 -0.00031 -0.00029 -0.00061 -3.09448 D26 0.01946 -0.00004 -0.00101 -0.00155 -0.00257 0.01689 D27 -0.01077 0.00003 0.00032 0.00153 0.00185 -0.00892 D28 3.09243 -0.00001 0.00032 0.00037 0.00069 3.09312 D29 -3.12298 0.00008 0.00105 0.00283 0.00389 -3.11909 D30 -0.01978 0.00004 0.00105 0.00167 0.00273 -0.01705 D31 3.13864 -0.00001 0.00259 -0.00390 -0.00132 3.13732 D32 -0.00024 0.00000 0.00194 -0.00313 -0.00120 -0.00144 D33 -0.03071 -0.00006 0.00189 -0.00513 -0.00323 -0.03395 D34 3.11359 -0.00005 0.00125 -0.00436 -0.00312 3.11048 D35 -0.11259 0.00000 0.00122 0.00016 0.00140 -0.11119 D36 3.10678 -0.00004 -0.00061 -0.00083 -0.00143 3.10535 D37 3.06756 0.00004 0.00124 0.00131 0.00257 3.07013 D38 0.00375 0.00000 -0.00059 0.00032 -0.00027 0.00348 D39 -3.13553 -0.00002 -0.00100 0.00022 -0.00077 -3.13631 D40 0.00322 -0.00003 -0.00031 -0.00058 -0.00089 0.00233 Item Value Threshold Converged? Maximum Force 0.000493 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.021465 0.001800 NO RMS Displacement 0.006182 0.001200 NO Predicted change in Energy=-3.066247D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005329 0.066756 0.006709 2 6 0 -0.005417 0.073853 1.472505 3 6 0 1.177251 0.039162 2.149453 4 6 0 2.390866 0.130007 1.442060 5 6 0 2.441196 0.269403 0.041181 6 6 0 1.280040 0.309496 -0.673957 7 1 0 1.273418 0.448450 -1.746349 8 1 0 3.393222 0.380506 -0.455995 9 6 0 3.662815 0.111576 2.265601 10 8 0 4.751909 0.196722 1.508323 11 1 0 5.541997 0.176535 2.075963 12 8 0 3.644779 0.025272 3.466273 13 1 0 1.200644 -0.022406 3.227998 14 1 0 -0.959019 0.037444 1.980903 15 1 0 -0.183934 -1.011574 -0.226117 16 7 0 -1.218653 0.746494 -0.651492 17 8 0 -1.094220 1.074985 -1.810945 18 8 0 -2.206336 0.862814 0.040348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465853 0.000000 3 C 2.442440 1.363146 0.000000 4 C 2.784783 2.397135 1.407665 0.000000 5 C 2.444524 2.841275 2.468882 1.408696 0.000000 6 C 1.465305 2.513012 2.838185 2.396597 1.364299 7 H 2.197033 3.483786 3.918423 3.393530 2.142668 8 H 3.433708 3.919681 3.437354 2.161036 1.079760 9 C 4.299047 3.753179 2.489330 1.515392 2.542698 10 O 4.980136 4.759047 3.635113 2.362914 2.738098 11 H 5.911730 5.581085 4.367525 3.214595 3.709978 12 O 5.021544 4.159496 2.796945 2.383424 3.638609 13 H 3.437067 2.132042 1.080554 2.151613 3.432190 14 H 2.197332 1.081273 2.142910 3.394209 3.921453 15 H 1.119296 2.023694 2.932611 3.273472 2.933199 16 N 1.547063 2.536879 3.753128 4.218014 3.755250 17 O 2.351468 3.601222 4.681588 4.860129 4.071670 18 O 2.350809 2.741820 4.071289 4.861694 4.685263 6 7 8 9 10 6 C 0.000000 7 H 1.081377 0.000000 8 H 2.125579 2.482580 0.000000 9 C 3.789168 4.681715 2.748107 0.000000 10 O 4.102308 4.770341 2.395485 1.329227 0.000000 11 H 5.073856 5.736269 3.327108 1.889843 0.973069 12 O 4.776430 5.742288 3.946348 1.203905 2.255815 13 H 3.916851 4.997113 4.305989 2.646970 3.951808 14 H 3.483631 4.364071 4.999817 4.631188 5.732661 15 H 2.022129 2.562547 3.845358 4.718857 5.369433 16 N 2.536719 2.738240 4.630503 5.722000 6.372963 17 O 2.741501 2.449985 4.738705 6.338436 6.779831 18 O 3.601557 3.933532 5.642165 6.321633 7.142534 11 12 13 14 15 11 H 0.000000 12 O 2.356964 0.000000 13 H 4.496011 2.456185 0.000000 14 H 6.503199 4.837503 2.494589 0.000000 15 H 6.284701 5.419211 3.850510 2.563618 0.000000 16 N 7.312336 6.413200 4.636232 2.738552 2.083840 17 O 7.743039 7.170010 5.644610 3.933559 2.773811 18 O 8.040608 6.831836 4.748920 2.450059 2.770278 16 17 18 16 N 0.000000 17 O 1.211495 0.000000 18 O 1.211483 2.170047 0.000000 Stoichiometry C7H6NO4(1+) Framework group C1[X(C7H6NO4)] Deg. of freedom 48 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 -1.413504 -0.002017 0.414820 2 6 0 -0.701639 1.263109 0.211286 3 6 0 0.657093 1.255070 0.101967 4 6 0 1.347502 0.029320 0.053038 5 6 0 0.686313 -1.213639 0.101068 6 6 0 -0.673213 -1.249741 0.209214 7 1 0 -1.221776 -2.181626 0.216073 8 1 0 1.252134 -2.129284 0.015488 9 6 0 2.853837 0.101006 -0.096055 10 8 0 3.412710 -1.104624 -0.127091 11 1 0 4.376938 -1.011045 -0.218590 12 8 0 3.438708 1.150611 -0.171175 13 1 0 1.214990 2.176545 0.016927 14 1 0 -1.271191 2.182162 0.221486 15 1 0 -1.577651 -0.005727 1.522009 16 7 0 -2.866897 -0.017863 -0.115088 17 8 0 -3.365162 -1.108212 -0.289995 18 8 0 -3.391695 1.061646 -0.279213 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7710621 0.4773129 0.4134864 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 384 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 552 primitive gaussians, 384 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 666.4476450547 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.413504 -0.002017 0.414820 2 C 2 1.9255 1.100 -0.701639 1.263109 0.211286 3 C 3 1.9255 1.100 0.657093 1.255070 0.101967 4 C 4 1.9255 1.100 1.347502 0.029320 0.053038 5 C 5 1.9255 1.100 0.686313 -1.213639 0.101068 6 C 6 1.9255 1.100 -0.673213 -1.249741 0.209214 7 H 7 1.4430 1.100 -1.221776 -2.181626 0.216073 8 H 8 1.4430 1.100 1.252134 -2.129284 0.015488 9 C 9 1.9255 1.100 2.853837 0.101006 -0.096055 10 O 10 1.7500 1.100 3.412710 -1.104624 -0.127091 11 H 11 1.4430 1.100 4.376938 -1.011045 -0.218590 12 O 12 1.7500 1.100 3.438708 1.150611 -0.171175 13 H 13 1.4430 1.100 1.214990 2.176545 0.016927 14 H 14 1.4430 1.100 -1.271191 2.182162 0.221486 15 H 15 1.4430 1.100 -1.577651 -0.005727 1.522009 16 N 16 1.8300 1.100 -2.866897 -0.017863 -0.115088 17 O 17 1.7500 1.100 -3.365162 -1.108212 -0.289995 18 O 18 1.7500 1.100 -3.391695 1.061646 -0.279213 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.90D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262261/Gau-18334.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000024 0.000047 -0.000022 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. Inv3: Mode=1 IEnd= 7805307. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1099. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1486 1398. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1099. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1293 1123. Error on total polarization charges = 0.00875 SCF Done: E(RB3LYP) = -625.873232148 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0037 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000016262 0.000046259 0.000013411 2 6 -0.000063073 0.000088738 -0.000040689 3 6 0.000083277 -0.000036744 0.000011865 4 6 -0.000069680 0.000013626 -0.000057944 5 6 0.000067703 0.000001913 0.000061778 6 6 -0.000084289 0.000063141 -0.000001116 7 1 0.000018275 -0.000039004 0.000012624 8 1 -0.000015767 -0.000040996 -0.000013674 9 6 -0.000077372 0.000018874 -0.000048423 10 8 0.000044824 -0.000028345 -0.000036728 11 1 -0.000021194 0.000014192 0.000001740 12 8 0.000035151 0.000051385 0.000087141 13 1 -0.000019607 0.000008413 -0.000012805 14 1 0.000024544 -0.000003572 0.000004418 15 1 0.000015627 -0.000008026 0.000020503 16 7 0.000036215 -0.000129486 0.000005536 17 8 0.000024814 -0.000015263 -0.000047270 18 8 -0.000015712 -0.000005105 0.000039633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129486 RMS 0.000044417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087733 RMS 0.000027069 Search for a local minimum. Step number 9 out of a maximum of 96 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 1 3 2 4 5 6 7 8 9 DE= -4.16D-06 DEPred=-3.07D-06 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 2.91D-02 DXNew= 5.5141D-01 8.7349D-02 Trust test= 1.36D+00 RLast= 2.91D-02 DXMaxT set to 3.28D-01 ITU= 1 1 1 -1 1 1 -1 1 0 Eigenvalues --- 0.00229 0.00354 0.00895 0.01649 0.01702 Eigenvalues --- 0.01917 0.02049 0.02147 0.02273 0.02412 Eigenvalues --- 0.02577 0.02891 0.04757 0.06649 0.06793 Eigenvalues --- 0.07728 0.15909 0.15936 0.15987 0.16017 Eigenvalues --- 0.16121 0.18526 0.19783 0.21952 0.22108 Eigenvalues --- 0.23592 0.24849 0.25004 0.25043 0.25480 Eigenvalues --- 0.30224 0.32068 0.33516 0.33981 0.35588 Eigenvalues --- 0.35601 0.35641 0.35823 0.36095 0.42168 Eigenvalues --- 0.42963 0.49127 0.52692 0.53808 0.58197 Eigenvalues --- 0.96975 1.02884 1.05166 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-2.59720482D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07995 0.32232 -0.37753 -0.03035 -0.09581 RFO-DIIS coefs: 0.10142 Iteration 1 RMS(Cart)= 0.00215281 RMS(Int)= 0.00001365 Iteration 2 RMS(Cart)= 0.00000508 RMS(Int)= 0.00001295 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77006 -0.00004 -0.00094 0.00063 -0.00032 2.76974 R2 2.76902 -0.00004 -0.00085 0.00057 -0.00029 2.76874 R3 2.11516 -0.00001 0.00030 -0.00012 0.00018 2.11534 R4 2.92353 -0.00009 0.00367 -0.00336 0.00031 2.92383 R5 2.57597 0.00001 -0.00011 0.00014 0.00003 2.57600 R6 2.04331 -0.00002 0.00009 -0.00013 -0.00003 2.04328 R7 2.66010 -0.00005 0.00015 -0.00022 -0.00006 2.66004 R8 2.04195 -0.00001 0.00000 -0.00004 -0.00004 2.04192 R9 2.66205 -0.00006 -0.00002 -0.00010 -0.00011 2.66194 R10 2.86368 -0.00002 0.00044 -0.00038 0.00006 2.86373 R11 2.57815 0.00001 -0.00012 0.00016 0.00004 2.57819 R12 2.04045 -0.00001 0.00003 -0.00005 -0.00002 2.04043 R13 2.04351 -0.00002 0.00008 -0.00011 -0.00003 2.04347 R14 2.51188 0.00004 0.00048 -0.00033 0.00015 2.51203 R15 2.27505 0.00008 -0.00073 0.00065 -0.00008 2.27497 R16 1.83883 -0.00002 0.00001 -0.00003 -0.00002 1.83881 R17 2.28939 0.00004 -0.00089 0.00074 -0.00015 2.28925 R18 2.28937 0.00004 -0.00094 0.00077 -0.00017 2.28921 A1 2.06018 0.00001 0.00063 -0.00040 0.00027 2.06045 A2 1.78383 -0.00000 0.00026 -0.00051 -0.00021 1.78362 A3 2.00150 -0.00000 -0.00008 0.00005 0.00000 2.00150 A4 1.78244 -0.00001 0.00013 -0.00043 -0.00026 1.78217 A5 2.00186 0.00001 -0.00014 0.00025 0.00014 2.00200 A6 1.77319 -0.00002 -0.00123 0.00114 -0.00013 1.77306 A7 2.08301 -0.00002 -0.00033 0.00015 -0.00020 2.08281 A8 2.06743 0.00002 0.00004 0.00007 0.00012 2.06755 A9 2.13035 -0.00001 0.00031 -0.00027 0.00005 2.13040 A10 2.09070 -0.00001 -0.00001 -0.00002 -0.00003 2.09068 A11 2.11287 -0.00002 0.00029 -0.00033 -0.00004 2.11283 A12 2.07900 0.00003 -0.00029 0.00036 0.00007 2.07907 A13 2.13759 0.00003 -0.00018 0.00024 0.00006 2.13765 A14 2.03729 0.00001 -0.00015 0.00013 -0.00003 2.03727 A15 2.10790 -0.00004 0.00032 -0.00037 -0.00005 2.10785 A16 2.08722 -0.00002 -0.00002 -0.00004 -0.00006 2.08716 A17 2.09391 0.00002 -0.00023 0.00030 0.00007 2.09398 A18 2.10138 -0.00001 0.00025 -0.00025 -0.00000 2.10138 A19 2.08522 -0.00001 -0.00031 0.00015 -0.00017 2.08505 A20 2.06760 0.00002 -0.00000 0.00012 0.00013 2.06773 A21 2.12800 -0.00002 0.00031 -0.00031 0.00001 2.12800 A22 1.95771 -0.00003 -0.00070 0.00051 -0.00021 1.95749 A23 2.12974 0.00006 0.00052 -0.00021 0.00029 2.13003 A24 2.19574 -0.00003 0.00024 -0.00030 -0.00008 2.19566 A25 1.90879 -0.00003 0.00004 -0.00016 -0.00012 1.90868 A26 2.03203 -0.00001 -0.00050 0.00046 -0.00004 2.03199 A27 2.03112 -0.00002 -0.00039 0.00025 -0.00014 2.03098 A28 2.21961 0.00003 0.00086 -0.00068 0.00018 2.21978 D1 -0.22336 -0.00002 -0.00095 0.00036 -0.00058 -0.22394 D2 2.99109 0.00001 -0.00127 0.00113 -0.00013 2.99096 D3 1.71433 -0.00003 -0.00023 -0.00067 -0.00092 1.71341 D4 -1.35440 0.00000 -0.00055 0.00010 -0.00047 -1.35488 D5 -2.66628 -0.00005 -0.00159 0.00039 -0.00119 -2.66747 D6 0.54817 -0.00002 -0.00191 0.00116 -0.00074 0.54743 D7 0.22470 0.00003 0.00108 -0.00039 0.00068 0.22538 D8 -2.98925 -0.00001 0.00102 -0.00091 0.00011 -2.98914 D9 -1.71377 0.00003 0.00029 0.00068 0.00099 -1.71278 D10 1.35547 -0.00000 0.00024 0.00016 0.00042 1.35589 D11 2.66748 0.00005 0.00174 -0.00050 0.00124 2.66872 D12 -0.54647 0.00001 0.00169 -0.00102 0.00067 -0.54580 D13 2.81471 0.00001 0.00038 -0.00005 0.00031 2.81502 D14 -0.35630 0.00002 -0.00061 0.00109 0.00045 -0.35585 D15 0.34808 -0.00002 -0.00062 0.00025 -0.00034 0.34774 D16 -2.82293 -0.00001 -0.00161 0.00138 -0.00020 -2.82313 D17 -1.55946 -0.00001 -0.00003 0.00001 -0.00002 -1.55947 D18 1.55272 0.00001 -0.00102 0.00115 0.00013 1.55285 D19 0.10895 0.00001 -0.00003 0.00021 0.00017 0.10912 D20 -3.07050 0.00003 -0.00004 0.00028 0.00023 -3.07027 D21 -3.10823 -0.00003 0.00029 -0.00057 -0.00029 -3.10852 D22 -0.00449 -0.00001 0.00028 -0.00051 -0.00023 -0.00473 D23 0.01000 0.00001 0.00081 -0.00070 0.00010 0.01010 D24 3.12137 0.00001 0.00016 -0.00054 -0.00038 3.12099 D25 -3.09448 -0.00001 0.00081 -0.00075 0.00005 -3.09443 D26 0.01689 -0.00000 0.00015 -0.00058 -0.00043 0.01646 D27 -0.00892 -0.00000 -0.00068 0.00067 -0.00001 -0.00893 D28 3.09312 0.00001 -0.00067 0.00077 0.00010 3.09322 D29 -3.11909 -0.00001 0.00001 0.00049 0.00049 -3.11860 D30 -0.01705 0.00001 0.00001 0.00058 0.00060 -0.01645 D31 3.13732 -0.00005 -0.00445 -0.00102 -0.00548 3.13185 D32 -0.00144 -0.00004 -0.00448 -0.00119 -0.00566 -0.00710 D33 -0.03395 -0.00004 -0.00510 -0.00085 -0.00595 -0.03989 D34 3.11048 -0.00003 -0.00512 -0.00101 -0.00613 3.10434 D35 -0.11119 -0.00001 -0.00022 -0.00015 -0.00036 -0.11155 D36 3.10535 0.00002 -0.00015 0.00037 0.00023 3.10558 D37 3.07013 -0.00003 -0.00021 -0.00026 -0.00046 3.06966 D38 0.00348 0.00000 -0.00014 0.00026 0.00012 0.00360 D39 -3.13631 0.00000 -0.00046 0.00007 -0.00039 -3.13669 D40 0.00233 -0.00001 -0.00043 0.00024 -0.00019 0.00214 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.012145 0.001800 NO RMS Displacement 0.002153 0.001200 NO Predicted change in Energy=-8.587713D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005685 0.067223 0.006766 2 6 0 -0.005430 0.073826 1.472393 3 6 0 1.177219 0.039047 2.149401 4 6 0 2.390811 0.130492 1.442108 5 6 0 2.441241 0.270703 0.041374 6 6 0 1.280082 0.311018 -0.673783 7 1 0 1.273470 0.450382 -1.746104 8 1 0 3.393256 0.382150 -0.455720 9 6 0 3.662723 0.112432 2.265769 10 8 0 4.751945 0.191429 1.507866 11 1 0 5.542009 0.172080 2.075550 12 8 0 3.644798 0.031699 3.466786 13 1 0 1.200516 -0.023099 3.227896 14 1 0 -0.959064 0.036706 1.980647 15 1 0 -0.182423 -1.011364 -0.226248 16 7 0 -1.219155 0.745639 -0.651587 17 8 0 -1.094946 1.074340 -1.810924 18 8 0 -2.206851 0.860791 0.040275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465685 0.000000 3 C 2.442165 1.363161 0.000000 4 C 2.784427 2.397102 1.407632 0.000000 5 C 2.444286 2.841264 2.468844 1.408637 0.000000 6 C 1.465152 2.512942 2.838118 2.396519 1.364318 7 H 2.196962 3.483692 3.918344 3.393446 2.142674 8 H 3.433469 3.919663 3.437324 2.161014 1.079748 9 C 4.298728 3.753170 2.489308 1.515422 2.542637 10 O 4.979529 4.758961 3.635031 2.362836 2.737926 11 H 5.911154 5.580998 4.367441 3.214503 3.709766 12 O 5.021568 4.159753 2.797231 2.383604 3.638560 13 H 3.436780 2.132016 1.080535 2.151611 3.432148 14 H 2.197243 1.081257 2.142939 3.394183 3.921429 15 H 1.119389 2.023449 2.931842 3.272427 2.932393 16 N 1.547226 2.536879 3.753320 4.218271 3.755563 17 O 2.351524 3.601145 4.681745 4.860408 4.072034 18 O 2.350785 2.741629 4.071315 4.861786 4.685399 6 7 8 9 10 6 C 0.000000 7 H 1.081360 0.000000 8 H 2.125586 2.482588 0.000000 9 C 3.789113 4.681652 2.748065 0.000000 10 O 4.102161 4.770238 2.395429 1.329309 0.000000 11 H 5.073673 5.736107 3.326950 1.889830 0.973057 12 O 4.776423 5.742187 3.946156 1.203861 2.255805 13 H 3.916767 4.997017 4.305968 2.646983 3.951856 14 H 3.483536 4.363944 4.999791 4.631192 5.732633 15 H 2.021856 2.562477 3.844479 4.717860 5.366735 16 N 2.536843 2.738306 4.630855 5.722294 6.373729 17 O 2.741625 2.450086 4.739163 6.338778 6.780858 18 O 3.601505 3.933475 5.642368 6.321769 7.143299 11 12 13 14 15 11 H 0.000000 12 O 2.356832 0.000000 13 H 4.496060 2.456539 0.000000 14 H 6.503175 4.837786 2.494593 0.000000 15 H 6.282351 5.419787 3.849714 2.563593 0.000000 16 N 7.312973 6.413169 4.636394 2.738410 2.083936 17 O 7.743896 7.169832 5.644752 3.933339 2.773816 18 O 8.041238 6.831557 4.748931 2.449721 2.770255 16 17 18 16 N 0.000000 17 O 1.211418 0.000000 18 O 1.211395 2.169994 0.000000 Stoichiometry C7H6NO4(1+) Framework group C1[X(C7H6NO4)] Deg. of freedom 48 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 -1.413207 -0.002678 0.414108 2 6 0 -0.701733 1.262741 0.212239 3 6 0 0.657044 1.254946 0.103279 4 6 0 1.347511 0.029323 0.052932 5 6 0 0.686467 -1.213720 0.099022 6 6 0 -0.673115 -1.250031 0.206637 7 1 0 -1.221617 -2.181940 0.212238 8 1 0 1.252361 -2.129216 0.012495 9 6 0 2.853861 0.101311 -0.096170 10 8 0 3.413273 -1.104284 -0.121864 11 1 0 4.377425 -1.010599 -0.213922 12 8 0 3.438355 1.150734 -0.175915 13 1 0 1.214852 2.176583 0.019658 14 1 0 -1.271372 2.181706 0.223762 15 1 0 -1.576652 -0.007980 1.521487 16 7 0 -2.867163 -0.017783 -0.114750 17 8 0 -3.365479 -1.107834 -0.290826 18 8 0 -3.391877 1.061955 -0.276988 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7717237 0.4772840 0.4134602 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 384 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 552 primitive gaussians, 384 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 666.4543908015 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.413207 -0.002678 0.414108 2 C 2 1.9255 1.100 -0.701733 1.262741 0.212239 3 C 3 1.9255 1.100 0.657044 1.254946 0.103279 4 C 4 1.9255 1.100 1.347511 0.029323 0.052932 5 C 5 1.9255 1.100 0.686467 -1.213720 0.099022 6 C 6 1.9255 1.100 -0.673115 -1.250031 0.206637 7 H 7 1.4430 1.100 -1.221617 -2.181940 0.212238 8 H 8 1.4430 1.100 1.252361 -2.129216 0.012495 9 C 9 1.9255 1.100 2.853861 0.101311 -0.096170 10 O 10 1.7500 1.100 3.413273 -1.104284 -0.121864 11 H 11 1.4430 1.100 4.377425 -1.010599 -0.213922 12 O 12 1.7500 1.100 3.438355 1.150734 -0.175915 13 H 13 1.4430 1.100 1.214852 2.176583 0.019658 14 H 14 1.4430 1.100 -1.271372 2.181706 0.223762 15 H 15 1.4430 1.100 -1.576652 -0.007980 1.521487 16 N 16 1.8300 1.100 -2.867163 -0.017783 -0.114750 17 O 17 1.7500 1.100 -3.365479 -1.107834 -0.290826 18 O 18 1.7500 1.100 -3.391877 1.061955 -0.276988 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.90D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262261/Gau-18334.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000084 -0.000006 -0.000019 Ang= -0.01 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. Inv3: Mode=1 IEnd= 7805307. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 609 161. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 413. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1520 45. Error on total polarization charges = 0.00875 SCF Done: E(RB3LYP) = -625.873232506 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0037 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000123404 0.000033761 -0.000071160 2 6 -0.000024380 0.000049498 0.000013026 3 6 0.000067198 -0.000021765 0.000015100 4 6 -0.000040659 0.000007794 0.000013539 5 6 0.000061872 0.000011349 0.000025854 6 6 -0.000025018 0.000033751 -0.000005644 7 1 0.000011319 -0.000032402 0.000000971 8 1 -0.000008817 -0.000031282 -0.000012818 9 6 -0.000020891 0.000021255 -0.000149132 10 8 0.000014921 -0.000024584 -0.000008368 11 1 -0.000008602 0.000012770 0.000003488 12 8 0.000002671 0.000047266 0.000124931 13 1 -0.000012561 0.000016808 0.000002000 14 1 0.000014752 0.000002064 0.000007598 15 1 0.000014918 0.000016855 0.000025953 16 7 0.000183618 -0.000167997 0.000078485 17 8 0.000016781 0.000011533 -0.000141827 18 8 -0.000123719 0.000013328 0.000078003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000183618 RMS 0.000060063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150207 RMS 0.000032585 Search for a local minimum. Step number 10 out of a maximum of 96 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 1 3 2 4 5 6 7 8 9 10 DE= -3.58D-07 DEPred=-8.59D-07 R= 4.17D-01 Trust test= 4.17D-01 RLast= 1.21D-02 DXMaxT set to 3.28D-01 ITU= 0 1 1 1 -1 1 1 -1 1 0 Eigenvalues --- 0.00149 0.00230 0.00928 0.01646 0.01703 Eigenvalues --- 0.01939 0.02049 0.02163 0.02272 0.02472 Eigenvalues --- 0.02580 0.02941 0.04833 0.06792 0.06950 Eigenvalues --- 0.07817 0.15720 0.15933 0.15941 0.15989 Eigenvalues --- 0.16036 0.18727 0.19942 0.21944 0.22323 Eigenvalues --- 0.23289 0.24923 0.24973 0.25092 0.26539 Eigenvalues --- 0.30355 0.32519 0.34125 0.35584 0.35593 Eigenvalues --- 0.35620 0.35711 0.35829 0.36447 0.42598 Eigenvalues --- 0.43216 0.49127 0.52711 0.54352 0.58383 Eigenvalues --- 1.02872 1.03815 1.06619 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-3.19951918D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.89830 -0.04410 -0.06983 0.00500 RFO-DIIS coefs: 0.02984 -0.02260 Iteration 1 RMS(Cart)= 0.00785701 RMS(Int)= 0.00005397 Iteration 2 RMS(Cart)= 0.00006408 RMS(Int)= 0.00000296 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76974 0.00003 -0.00073 0.00024 -0.00048 2.76926 R2 2.76874 0.00002 -0.00066 0.00019 -0.00047 2.76827 R3 2.11534 -0.00003 0.00052 -0.00007 0.00045 2.11579 R4 2.92383 -0.00012 0.00034 -0.00086 -0.00052 2.92331 R5 2.57600 0.00003 0.00010 0.00008 0.00018 2.57618 R6 2.04328 -0.00001 -0.00007 -0.00001 -0.00008 2.04320 R7 2.66004 -0.00003 -0.00014 -0.00006 -0.00020 2.65984 R8 2.04192 -0.00000 -0.00007 0.00002 -0.00005 2.04186 R9 2.66194 -0.00001 -0.00025 0.00003 -0.00023 2.66171 R10 2.86373 -0.00003 0.00015 -0.00015 0.00000 2.86373 R11 2.57819 0.00003 0.00012 0.00007 0.00019 2.57838 R12 2.04043 -0.00000 -0.00005 -0.00001 -0.00005 2.04038 R13 2.04347 -0.00000 -0.00008 0.00002 -0.00006 2.04342 R14 2.51203 0.00000 0.00035 -0.00006 0.00029 2.51232 R15 2.27497 0.00012 -0.00022 0.00018 -0.00003 2.27494 R16 1.83881 -0.00000 -0.00004 0.00001 -0.00003 1.83878 R17 2.28925 0.00014 -0.00032 0.00030 -0.00002 2.28923 R18 2.28921 0.00015 -0.00036 0.00033 -0.00003 2.28918 A1 2.06045 -0.00002 0.00063 -0.00015 0.00046 2.06091 A2 1.78362 -0.00000 -0.00085 -0.00046 -0.00132 1.78230 A3 2.00150 0.00003 0.00020 0.00047 0.00066 2.00216 A4 1.78217 0.00000 -0.00098 -0.00044 -0.00143 1.78075 A5 2.00200 0.00001 0.00051 0.00013 0.00064 2.00264 A6 1.77306 -0.00002 -0.00009 0.00026 0.00018 1.77324 A7 2.08281 0.00000 -0.00047 0.00001 -0.00046 2.08234 A8 2.06755 0.00001 0.00025 0.00006 0.00031 2.06786 A9 2.13040 -0.00001 0.00017 -0.00008 0.00008 2.13048 A10 2.09068 -0.00000 -0.00003 0.00002 -0.00000 2.09067 A11 2.11283 -0.00001 -0.00009 -0.00012 -0.00022 2.11261 A12 2.07907 0.00002 0.00012 0.00010 0.00023 2.07929 A13 2.13765 0.00002 0.00010 0.00004 0.00014 2.13779 A14 2.03727 0.00000 -0.00007 0.00002 -0.00004 2.03722 A15 2.10785 -0.00002 -0.00007 -0.00007 -0.00014 2.10771 A16 2.08716 -0.00001 -0.00011 -0.00001 -0.00012 2.08703 A17 2.09398 0.00002 0.00012 0.00011 0.00023 2.09420 A18 2.10138 -0.00001 -0.00001 -0.00009 -0.00010 2.10128 A19 2.08505 0.00001 -0.00041 0.00003 -0.00039 2.08467 A20 2.06773 0.00001 0.00027 0.00004 0.00031 2.06804 A21 2.12800 -0.00002 0.00007 -0.00008 -0.00002 2.12799 A22 1.95749 0.00001 -0.00045 0.00020 -0.00025 1.95725 A23 2.13003 -0.00000 0.00063 -0.00017 0.00046 2.13049 A24 2.19566 -0.00001 -0.00019 -0.00003 -0.00022 2.19544 A25 1.90868 -0.00002 -0.00022 -0.00009 -0.00031 1.90837 A26 2.03199 -0.00001 0.00001 0.00002 0.00003 2.03202 A27 2.03098 0.00001 -0.00021 0.00026 0.00005 2.03103 A28 2.21978 -0.00000 0.00021 -0.00028 -0.00007 2.21972 D1 -0.22394 -0.00001 -0.00141 -0.00026 -0.00167 -0.22561 D2 2.99096 0.00001 -0.00053 -0.00004 -0.00058 2.99039 D3 1.71341 -0.00002 -0.00291 -0.00116 -0.00407 1.70934 D4 -1.35488 -0.00000 -0.00203 -0.00095 -0.00297 -1.35785 D5 -2.66747 -0.00003 -0.00340 -0.00093 -0.00434 -2.67181 D6 0.54743 -0.00001 -0.00252 -0.00072 -0.00324 0.54419 D7 0.22538 0.00001 0.00165 0.00038 0.00203 0.22740 D8 -2.98914 -0.00001 0.00047 0.00013 0.00061 -2.98854 D9 -1.71278 0.00002 0.00307 0.00129 0.00436 -1.70842 D10 1.35589 0.00000 0.00190 0.00105 0.00294 1.35883 D11 2.66872 0.00004 0.00351 0.00119 0.00470 2.67342 D12 -0.54580 0.00002 0.00234 0.00094 0.00328 -0.54252 D13 2.81502 0.00000 0.00077 0.00051 0.00128 2.81630 D14 -0.35585 0.00001 0.00095 0.00049 0.00144 -0.35440 D15 0.34774 -0.00001 -0.00119 -0.00003 -0.00122 0.34651 D16 -2.82313 -0.00000 -0.00101 -0.00004 -0.00106 -2.82419 D17 -1.55947 0.00000 -0.00020 0.00030 0.00010 -1.55937 D18 1.55285 0.00000 -0.00002 0.00028 0.00026 1.55311 D19 0.10912 0.00000 0.00038 -0.00010 0.00028 0.10940 D20 -3.07027 0.00002 0.00042 -0.00000 0.00042 -3.06984 D21 -3.10852 -0.00002 -0.00054 -0.00031 -0.00085 -3.10937 D22 -0.00473 -0.00000 -0.00049 -0.00022 -0.00071 -0.00543 D23 0.01010 0.00001 0.00037 0.00038 0.00074 0.01085 D24 3.12099 0.00001 -0.00080 0.00003 -0.00078 3.12021 D25 -3.09443 -0.00001 0.00032 0.00029 0.00061 -3.09382 D26 0.01646 0.00000 -0.00085 -0.00006 -0.00091 0.01555 D27 -0.00893 -0.00000 -0.00014 -0.00026 -0.00040 -0.00932 D28 3.09322 0.00001 -0.00000 -0.00014 -0.00014 3.09308 D29 -3.11860 -0.00001 0.00107 0.00011 0.00118 -3.11742 D30 -0.01645 0.00000 0.00121 0.00022 0.00144 -0.01501 D31 3.13185 -0.00004 -0.01233 -0.00726 -0.01959 3.11226 D32 -0.00710 -0.00003 -0.01268 -0.00752 -0.02020 -0.02730 D33 -0.03989 -0.00003 -0.01348 -0.00760 -0.02108 -0.06097 D34 3.10434 -0.00002 -0.01382 -0.00786 -0.02168 3.08266 D35 -0.11155 -0.00001 -0.00081 -0.00014 -0.00095 -0.11250 D36 3.10558 0.00002 0.00040 0.00011 0.00051 3.10609 D37 3.06966 -0.00002 -0.00095 -0.00026 -0.00122 3.06845 D38 0.00360 0.00000 0.00026 -0.00001 0.00024 0.00385 D39 -3.13669 0.00000 -0.00081 -0.00027 -0.00108 -3.13777 D40 0.00214 -0.00000 -0.00045 0.00000 -0.00045 0.00169 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.042076 0.001800 NO RMS Displacement 0.007858 0.001200 NO Predicted change in Energy=-1.582391D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006436 0.069194 0.006872 2 6 0 -0.005413 0.073870 1.472248 3 6 0 1.177316 0.038980 2.149298 4 6 0 2.390769 0.132503 1.442250 5 6 0 2.441316 0.275817 0.041955 6 6 0 1.280069 0.316746 -0.673220 7 1 0 1.273430 0.457990 -1.745263 8 1 0 3.393200 0.388900 -0.454960 9 6 0 3.662594 0.115217 2.266064 10 8 0 4.752326 0.172136 1.506646 11 1 0 5.542201 0.155131 2.074637 12 8 0 3.644655 0.053964 3.468215 13 1 0 1.200384 -0.024967 3.227665 14 1 0 -0.959036 0.034418 1.980258 15 1 0 -0.176555 -1.010504 -0.226213 16 7 0 -1.220866 0.741981 -0.652022 17 8 0 -1.097572 1.071171 -1.811308 18 8 0 -2.209372 0.852949 0.039341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465431 0.000000 3 C 2.441692 1.363254 0.000000 4 C 2.783768 2.397087 1.407526 0.000000 5 C 2.443883 2.841303 2.468740 1.408517 0.000000 6 C 1.464906 2.512864 2.838012 2.396416 1.364421 7 H 2.196911 3.483586 3.918216 3.393322 2.142731 8 H 3.433027 3.919687 3.437258 2.161021 1.079720 9 C 4.298087 3.753148 2.489186 1.515423 2.542434 10 O 4.978292 4.758878 3.634752 2.362767 2.738035 11 H 5.909969 5.580815 4.367068 3.214335 3.709696 12 O 5.021729 4.160202 2.797772 2.383890 3.638200 13 H 3.436260 2.131948 1.080508 2.151632 3.432074 14 H 2.197179 1.081216 2.143034 3.394152 3.921439 15 H 1.119626 2.022357 2.928726 3.268239 2.929127 16 N 1.546950 2.536971 3.754048 4.219164 3.756393 17 O 2.351291 3.601272 4.682620 4.861611 4.073193 18 O 2.350560 2.741829 4.072361 4.862972 4.686362 6 7 8 9 10 6 C 0.000000 7 H 1.081329 0.000000 8 H 2.125597 2.482555 0.000000 9 C 3.788987 4.681489 2.747990 0.000000 10 O 4.102352 4.770675 2.396269 1.329463 0.000000 11 H 5.073717 5.736355 3.327418 1.889752 0.973040 12 O 4.776170 5.741629 3.945468 1.203844 2.255805 13 H 3.916633 4.996859 4.305979 2.647037 3.951841 14 H 3.483424 4.363809 4.999790 4.631163 5.732620 15 H 2.020683 2.562508 3.841068 4.713571 5.356799 16 N 2.536918 2.738127 4.631750 5.723306 6.376801 17 O 2.741821 2.449899 4.740486 6.340188 6.785159 18 O 3.601591 3.933283 5.643447 6.323174 7.147148 11 12 13 14 15 11 H 0.000000 12 O 2.356476 0.000000 13 H 4.495919 2.457348 0.000000 14 H 6.503043 4.838220 2.494523 0.000000 15 H 6.273498 5.420658 3.846624 2.563718 0.000000 16 N 7.315609 6.412723 4.637092 2.738265 2.084011 17 O 7.747663 7.169156 5.645650 3.933194 2.773837 18 O 8.044642 6.831193 4.750009 2.449590 2.770438 16 17 18 16 N 0.000000 17 O 1.211409 0.000000 18 O 1.211380 2.169935 0.000000 Stoichiometry C7H6NO4(1+) Framework group C1[X(C7H6NO4)] Deg. of freedom 48 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 -1.412600 -0.004782 0.411078 2 6 0 -0.701813 1.261669 0.215185 3 6 0 0.657152 1.254483 0.107369 4 6 0 1.347721 0.029251 0.052143 5 6 0 0.686918 -1.214025 0.091196 6 6 0 -0.672890 -1.250963 0.197045 7 1 0 -1.221266 -2.182926 0.197782 8 1 0 1.252891 -2.129083 0.000982 9 6 0 2.854089 0.102091 -0.096366 10 8 0 3.415803 -1.102861 -0.102864 11 1 0 4.379748 -1.008561 -0.196264 12 8 0 3.436913 1.151074 -0.192236 13 1 0 1.214742 2.176639 0.028505 14 1 0 -1.271537 2.180466 0.231105 15 1 0 -1.572408 -0.015661 1.519186 16 7 0 -2.867943 -0.017497 -0.113201 17 8 0 -3.366688 -1.106720 -0.293084 18 8 0 -3.393283 1.062915 -0.268664 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7743371 0.4771200 0.4133177 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 384 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 552 primitive gaussians, 384 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 666.4513752372 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.412600 -0.004782 0.411078 2 C 2 1.9255 1.100 -0.701813 1.261669 0.215185 3 C 3 1.9255 1.100 0.657152 1.254483 0.107369 4 C 4 1.9255 1.100 1.347721 0.029251 0.052143 5 C 5 1.9255 1.100 0.686918 -1.214025 0.091196 6 C 6 1.9255 1.100 -0.672890 -1.250963 0.197045 7 H 7 1.4430 1.100 -1.221266 -2.182926 0.197782 8 H 8 1.4430 1.100 1.252891 -2.129083 0.000982 9 C 9 1.9255 1.100 2.854089 0.102091 -0.096366 10 O 10 1.7500 1.100 3.415803 -1.102861 -0.102864 11 H 11 1.4430 1.100 4.379748 -1.008561 -0.196264 12 O 12 1.7500 1.100 3.436913 1.151074 -0.192236 13 H 13 1.4430 1.100 1.214742 2.176639 0.028505 14 H 14 1.4430 1.100 -1.271537 2.180466 0.231105 15 H 15 1.4430 1.100 -1.572408 -0.015661 1.519186 16 N 16 1.8300 1.100 -2.867943 -0.017497 -0.113201 17 O 17 1.7500 1.100 -3.366688 -1.106720 -0.293084 18 O 18 1.7500 1.100 -3.393283 1.062915 -0.268664 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.90D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262261/Gau-18334.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000273 -0.000026 -0.000073 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. Inv3: Mode=1 IEnd= 7844067. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1292 1118. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1131 409. Error on total polarization charges = 0.00875 SCF Done: E(RB3LYP) = -625.873231968 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0037 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000258821 -0.000070833 -0.000150638 2 6 0.000066946 0.000002369 0.000091831 3 6 -0.000025078 0.000021512 0.000002809 4 6 0.000044357 -0.000013355 0.000120054 5 6 -0.000009786 0.000031460 -0.000059697 6 6 0.000110148 -0.000006647 0.000006628 7 1 -0.000010800 -0.000032099 -0.000017698 8 1 0.000015140 -0.000012097 -0.000005945 9 6 0.000107655 0.000022527 -0.000221521 10 8 -0.000067441 -0.000013747 0.000035256 11 1 0.000014748 0.000015447 0.000003754 12 8 -0.000055164 0.000038538 0.000109462 13 1 0.000007825 0.000033977 0.000023843 14 1 -0.000015320 0.000004593 0.000009840 15 1 -0.000024175 0.000040068 0.000018945 16 7 0.000235947 -0.000105673 0.000108793 17 8 0.000027731 0.000025044 -0.000198162 18 8 -0.000163912 0.000018918 0.000122447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258821 RMS 0.000085460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000207414 RMS 0.000044888 Search for a local minimum. Step number 11 out of a maximum of 96 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 1 3 2 4 5 6 7 8 9 10 11 DE= 5.38D-07 DEPred=-1.58D-06 R=-3.40D-01 Trust test=-3.40D-01 RLast= 4.31D-02 DXMaxT set to 1.64D-01 ITU= -1 0 1 1 1 -1 1 1 -1 1 0 Eigenvalues --- 0.00110 0.00232 0.00923 0.01645 0.01703 Eigenvalues --- 0.01976 0.02049 0.02170 0.02271 0.02496 Eigenvalues --- 0.02586 0.03000 0.04960 0.06796 0.07185 Eigenvalues --- 0.07808 0.15432 0.15935 0.15959 0.15990 Eigenvalues --- 0.16040 0.18378 0.19913 0.21953 0.22577 Eigenvalues --- 0.23399 0.24889 0.25022 0.25106 0.27397 Eigenvalues --- 0.30241 0.32466 0.34387 0.35400 0.35589 Eigenvalues --- 0.35612 0.35659 0.35832 0.37606 0.42891 Eigenvalues --- 0.45384 0.49133 0.52744 0.55113 0.58677 Eigenvalues --- 0.99214 1.02889 1.07252 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-7.46645358D-07. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 8 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.41393 0.58607 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00274136 RMS(Int)= 0.00000813 Iteration 2 RMS(Cart)= 0.00000983 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76926 0.00011 0.00028 -0.00020 0.00008 2.76934 R2 2.76827 0.00011 0.00027 -0.00018 0.00010 2.76837 R3 2.11579 -0.00005 -0.00026 0.00016 -0.00010 2.11569 R4 2.92331 -0.00011 0.00031 -0.00052 -0.00021 2.92310 R5 2.57618 0.00001 -0.00010 0.00011 0.00000 2.57618 R6 2.04320 0.00002 0.00005 -0.00006 -0.00001 2.04319 R7 2.65984 0.00003 0.00012 -0.00016 -0.00004 2.65980 R8 2.04186 0.00002 0.00003 -0.00004 -0.00001 2.04186 R9 2.66171 0.00006 0.00013 -0.00014 -0.00000 2.66171 R10 2.86373 -0.00004 -0.00000 -0.00012 -0.00012 2.86362 R11 2.57838 0.00001 -0.00011 0.00012 0.00001 2.57839 R12 2.04038 0.00002 0.00003 -0.00004 -0.00001 2.04037 R13 2.04342 0.00001 0.00003 -0.00005 -0.00002 2.04340 R14 2.51232 -0.00007 -0.00017 0.00012 -0.00005 2.51227 R15 2.27494 0.00011 0.00002 0.00011 0.00013 2.27507 R16 1.83878 0.00002 0.00002 -0.00002 0.00000 1.83878 R17 2.28923 0.00020 0.00001 0.00012 0.00013 2.28936 R18 2.28918 0.00021 0.00002 0.00011 0.00012 2.28930 A1 2.06091 -0.00006 -0.00027 0.00021 -0.00006 2.06085 A2 1.78230 0.00001 0.00077 -0.00056 0.00021 1.78251 A3 2.00216 0.00004 -0.00039 0.00028 -0.00011 2.00206 A4 1.78075 0.00002 0.00084 -0.00052 0.00032 1.78107 A5 2.00264 0.00000 -0.00037 0.00015 -0.00022 2.00242 A6 1.77324 -0.00001 -0.00011 0.00015 0.00004 1.77328 A7 2.08234 0.00003 0.00027 -0.00023 0.00004 2.08238 A8 2.06786 -0.00002 -0.00018 0.00024 0.00006 2.06792 A9 2.13048 -0.00001 -0.00005 -0.00005 -0.00010 2.13038 A10 2.09067 0.00001 0.00000 0.00001 0.00001 2.09068 A11 2.11261 0.00000 0.00013 -0.00023 -0.00010 2.11251 A12 2.07929 -0.00001 -0.00013 0.00022 0.00009 2.07938 A13 2.13779 -0.00000 -0.00008 0.00013 0.00005 2.13784 A14 2.03722 0.00000 0.00003 0.00002 0.00005 2.03727 A15 2.10771 0.00000 0.00008 -0.00020 -0.00012 2.10760 A16 2.08703 0.00001 0.00007 -0.00012 -0.00004 2.08699 A17 2.09420 -0.00001 -0.00013 0.00020 0.00007 2.09427 A18 2.10128 0.00000 0.00006 -0.00008 -0.00003 2.10125 A19 2.08467 0.00002 0.00023 -0.00015 0.00007 2.08474 A20 2.06804 -0.00002 -0.00018 0.00021 0.00003 2.06807 A21 2.12799 -0.00000 0.00001 -0.00011 -0.00010 2.12788 A22 1.95725 0.00005 0.00014 -0.00007 0.00008 1.95732 A23 2.13049 -0.00009 -0.00027 0.00024 -0.00003 2.13047 A24 2.19544 0.00004 0.00013 -0.00018 -0.00005 2.19539 A25 1.90837 0.00000 0.00018 -0.00025 -0.00007 1.90830 A26 2.03202 -0.00001 -0.00002 0.00007 0.00006 2.03208 A27 2.03103 -0.00000 -0.00003 0.00008 0.00005 2.03108 A28 2.21972 0.00001 0.00004 -0.00015 -0.00011 2.21961 D1 -0.22561 0.00001 0.00098 -0.00063 0.00035 -0.22526 D2 2.99039 0.00000 0.00034 0.00003 0.00037 2.99076 D3 1.70934 0.00002 0.00238 -0.00154 0.00085 1.71019 D4 -1.35785 0.00001 0.00174 -0.00087 0.00087 -1.35698 D5 -2.67181 0.00003 0.00254 -0.00157 0.00097 -2.67084 D6 0.54419 0.00002 0.00190 -0.00090 0.00100 0.54518 D7 0.22740 -0.00001 -0.00119 0.00091 -0.00028 0.22712 D8 -2.98854 -0.00000 -0.00036 0.00011 -0.00025 -2.98878 D9 -1.70842 -0.00001 -0.00255 0.00184 -0.00071 -1.70914 D10 1.35883 -0.00000 -0.00172 0.00104 -0.00068 1.35814 D11 2.67342 -0.00002 -0.00276 0.00190 -0.00086 2.67256 D12 -0.54252 -0.00001 -0.00192 0.00109 -0.00083 -0.54335 D13 2.81630 -0.00002 -0.00075 0.00158 0.00083 2.81713 D14 -0.35440 -0.00002 -0.00085 0.00173 0.00088 -0.35352 D15 0.34651 0.00002 0.00072 0.00065 0.00137 0.34788 D16 -2.82419 0.00003 0.00062 0.00080 0.00143 -2.82276 D17 -1.55937 -0.00000 -0.00006 0.00111 0.00106 -1.55832 D18 1.55311 0.00000 -0.00015 0.00127 0.00111 1.55422 D19 0.10940 0.00000 -0.00016 -0.00002 -0.00018 0.10922 D20 -3.06984 -0.00001 -0.00025 -0.00004 -0.00029 -3.07014 D21 -3.10937 0.00001 0.00050 -0.00069 -0.00020 -3.10957 D22 -0.00543 0.00000 0.00041 -0.00072 -0.00031 -0.00574 D23 0.01085 -0.00000 -0.00044 0.00040 -0.00004 0.01081 D24 3.12021 -0.00001 0.00045 -0.00127 -0.00081 3.11940 D25 -3.09382 0.00001 -0.00036 0.00043 0.00007 -3.09374 D26 0.01555 -0.00000 0.00053 -0.00123 -0.00070 0.01485 D27 -0.00932 -0.00000 0.00023 -0.00013 0.00011 -0.00922 D28 3.09308 -0.00000 0.00008 0.00001 0.00009 3.09318 D29 -3.11742 0.00001 -0.00069 0.00160 0.00091 -3.11651 D30 -0.01501 0.00000 -0.00084 0.00174 0.00090 -0.01412 D31 3.11226 -0.00001 0.01148 -0.01894 -0.00746 3.10480 D32 -0.02730 -0.00001 0.01184 -0.01950 -0.00766 -0.03496 D33 -0.06097 -0.00001 0.01235 -0.02057 -0.00822 -0.06919 D34 3.08266 -0.00002 0.01271 -0.02113 -0.00842 3.07424 D35 -0.11250 0.00000 0.00056 -0.00051 0.00005 -0.11245 D36 3.10609 -0.00001 -0.00030 0.00031 0.00001 3.10610 D37 3.06845 0.00001 0.00071 -0.00065 0.00006 3.06851 D38 0.00385 -0.00000 -0.00014 0.00016 0.00002 0.00387 D39 -3.13777 -0.00001 0.00063 -0.00115 -0.00052 -3.13829 D40 0.00169 -0.00000 0.00026 -0.00057 -0.00031 0.00138 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.018679 0.001800 NO RMS Displacement 0.002741 0.001200 NO Predicted change in Energy=-3.733593D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006472 0.068703 0.006634 2 6 0 -0.005399 0.072345 1.472056 3 6 0 1.177327 0.037980 2.149143 4 6 0 2.390731 0.132795 1.442225 5 6 0 2.441320 0.276857 0.042011 6 6 0 1.280079 0.317380 -0.673208 7 1 0 1.273514 0.459158 -1.745173 8 1 0 3.393138 0.390837 -0.454818 9 6 0 3.662469 0.117126 2.266091 10 8 0 4.752379 0.166009 1.506416 11 1 0 5.542129 0.150838 2.074637 12 8 0 3.644346 0.063849 3.468690 13 1 0 1.200280 -0.026430 3.227480 14 1 0 -0.958959 0.031716 1.980076 15 1 0 -0.176499 -1.010730 -0.227436 16 7 0 -1.220705 0.742102 -0.651604 17 8 0 -1.097821 1.071395 -1.810974 18 8 0 -2.208916 0.853564 0.040215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465474 0.000000 3 C 2.441759 1.363256 0.000000 4 C 2.783832 2.397078 1.407506 0.000000 5 C 2.443985 2.841353 2.468754 1.408515 0.000000 6 C 1.464957 2.512897 2.838007 2.396388 1.364426 7 H 2.196970 3.483648 3.918206 3.393257 2.142668 8 H 3.433105 3.919736 3.437287 2.161059 1.079716 9 C 4.298116 3.753098 2.489151 1.515360 2.542292 10 O 4.978197 4.758824 3.634624 2.362753 2.738205 11 H 5.909897 5.580711 4.366897 3.214277 3.709780 12 O 5.021950 4.160199 2.797867 2.383875 3.637963 13 H 3.436288 2.131885 1.080503 2.151665 3.432110 14 H 2.197247 1.081209 2.142975 3.394102 3.921490 15 H 1.119573 2.022523 2.929294 3.268959 2.929754 16 N 1.546837 2.536823 3.753735 4.218749 3.756059 17 O 2.351287 3.601357 4.682602 4.861509 4.073126 18 O 2.350548 2.741525 4.071780 4.862293 4.685860 6 7 8 9 10 6 C 0.000000 7 H 1.081320 0.000000 8 H 2.125584 2.482436 0.000000 9 C 3.788846 4.681274 2.747872 0.000000 10 O 4.102504 4.770877 2.396773 1.329436 0.000000 11 H 5.073801 5.736469 3.327748 1.889687 0.973042 12 O 4.775914 5.741208 3.945116 1.203915 2.255813 13 H 3.916624 4.996843 4.306049 2.647121 3.951772 14 H 3.483505 4.363957 4.999842 4.631058 5.732519 15 H 2.020942 2.562545 3.841666 4.714595 5.355819 16 N 2.536686 2.738079 4.631377 5.722667 6.377042 17 O 2.741798 2.449978 4.740361 6.339830 6.785988 18 O 3.601327 3.933254 5.642888 6.322185 7.147175 11 12 13 14 15 11 H 0.000000 12 O 2.356381 0.000000 13 H 4.495790 2.457598 0.000000 14 H 6.502867 4.838122 2.494337 0.000000 15 H 6.273076 5.423552 3.847182 2.563600 0.000000 16 N 7.315593 6.411362 4.636713 2.738411 2.083916 17 O 7.748182 7.167855 5.645574 3.933481 2.773386 18 O 8.044340 6.829258 4.749281 2.449670 2.770911 16 17 18 16 N 0.000000 17 O 1.211476 0.000000 18 O 1.211445 2.169997 0.000000 Stoichiometry C7H6NO4(1+) Framework group C1[X(C7H6NO4)] Deg. of freedom 48 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 -1.412727 -0.005624 0.411754 2 6 0 -0.701880 1.261258 0.218571 3 6 0 0.657066 1.254287 0.110482 4 6 0 1.347619 0.029192 0.052592 5 6 0 0.686893 -1.214195 0.089239 6 6 0 -0.672906 -1.251363 0.195191 7 1 0 -1.221170 -2.183382 0.194137 8 1 0 1.252839 -2.129075 -0.002884 9 6 0 2.853792 0.102263 -0.097143 10 8 0 3.416459 -1.102231 -0.097026 11 1 0 4.380229 -1.007653 -0.191966 12 8 0 3.435788 1.151167 -0.199564 13 1 0 1.214542 2.176651 0.033325 14 1 0 -1.271490 2.180078 0.236670 15 1 0 -1.573243 -0.018755 1.519683 16 7 0 -2.867602 -0.017351 -0.113516 17 8 0 -3.366642 -1.106264 -0.294901 18 8 0 -3.392560 1.063415 -0.268317 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7736479 0.4771702 0.4133843 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 384 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 552 primitive gaussians, 384 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 666.4573707485 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.412727 -0.005624 0.411754 2 C 2 1.9255 1.100 -0.701880 1.261258 0.218571 3 C 3 1.9255 1.100 0.657066 1.254287 0.110482 4 C 4 1.9255 1.100 1.347619 0.029192 0.052592 5 C 5 1.9255 1.100 0.686893 -1.214195 0.089239 6 C 6 1.9255 1.100 -0.672906 -1.251363 0.195191 7 H 7 1.4430 1.100 -1.221170 -2.183382 0.194137 8 H 8 1.4430 1.100 1.252839 -2.129075 -0.002884 9 C 9 1.9255 1.100 2.853792 0.102263 -0.097143 10 O 10 1.7500 1.100 3.416459 -1.102231 -0.097026 11 H 11 1.4430 1.100 4.380229 -1.007653 -0.191966 12 O 12 1.7500 1.100 3.435788 1.151167 -0.199564 13 H 13 1.4430 1.100 1.214542 2.176651 0.033325 14 H 14 1.4430 1.100 -1.271490 2.180078 0.236670 15 H 15 1.4430 1.100 -1.573243 -0.018755 1.519683 16 N 16 1.8300 1.100 -2.867602 -0.017351 -0.113516 17 O 17 1.7500 1.100 -3.366642 -1.106264 -0.294901 18 O 18 1.7500 1.100 -3.392560 1.063415 -0.268317 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.90D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262261/Gau-18334.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000111 0.000004 -0.000020 Ang= -0.01 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. Inv3: Mode=1 IEnd= 7824675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 13. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1535 29. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 1514. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1448 635. Error on total polarization charges = 0.00875 SCF Done: E(RB3LYP) = -625.873231550 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0037 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000230247 -0.000045996 -0.000127441 2 6 0.000095801 -0.000010126 0.000095156 3 6 -0.000062504 0.000025490 -0.000003194 4 6 0.000064362 0.000000861 0.000106215 5 6 -0.000047747 0.000018795 -0.000081680 6 6 0.000130057 -0.000017783 0.000021592 7 1 -0.000021827 -0.000027198 -0.000022384 8 1 0.000021504 -0.000010179 -0.000001067 9 6 0.000121148 -0.000004759 -0.000093670 10 8 -0.000068402 -0.000001704 0.000024331 11 1 0.000018417 0.000013447 0.000000030 12 8 -0.000058609 0.000042788 0.000016218 13 1 0.000018451 0.000034923 0.000026717 14 1 -0.000021308 0.000014302 0.000005930 15 1 -0.000015293 0.000029184 0.000021511 16 7 0.000120575 -0.000059813 0.000050598 17 8 0.000030975 -0.000006254 -0.000114156 18 8 -0.000095352 0.000004022 0.000075294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230247 RMS 0.000064947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122769 RMS 0.000033494 Search for a local minimum. Step number 12 out of a maximum of 96 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 1 3 2 4 5 6 7 8 9 10 11 12 DE= 4.18D-07 DEPred=-3.73D-07 R=-1.12D+00 Trust test=-1.12D+00 RLast= 1.64D-02 DXMaxT set to 8.20D-02 ITU= -1 -1 0 1 1 1 -1 1 1 -1 1 0 Eigenvalues --- 0.00081 0.00232 0.00864 0.01646 0.01702 Eigenvalues --- 0.02005 0.02050 0.02180 0.02272 0.02497 Eigenvalues --- 0.02583 0.03000 0.05039 0.06795 0.07139 Eigenvalues --- 0.07798 0.15673 0.15936 0.15988 0.16008 Eigenvalues --- 0.16122 0.17329 0.19951 0.21967 0.22537 Eigenvalues --- 0.23666 0.24899 0.25016 0.25195 0.27726 Eigenvalues --- 0.30273 0.32459 0.34367 0.35262 0.35589 Eigenvalues --- 0.35603 0.35656 0.35835 0.36968 0.42928 Eigenvalues --- 0.45225 0.49139 0.52777 0.54520 0.58111 Eigenvalues --- 0.93614 1.02896 1.06383 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-6.35048406D-07. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 9 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.37826 0.00000 0.62174 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00641915 RMS(Int)= 0.00003997 Iteration 2 RMS(Cart)= 0.00004746 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76934 0.00010 0.00025 0.00000 0.00025 2.76959 R2 2.76837 0.00010 0.00023 0.00000 0.00023 2.76860 R3 2.11569 -0.00004 -0.00022 0.00000 -0.00022 2.11547 R4 2.92310 -0.00007 0.00046 0.00000 0.00046 2.92356 R5 2.57618 0.00000 -0.00011 0.00000 -0.00011 2.57607 R6 2.04319 0.00002 0.00006 0.00000 0.00006 2.04325 R7 2.65980 0.00004 0.00015 0.00000 0.00015 2.65995 R8 2.04186 0.00002 0.00004 0.00000 0.00004 2.04189 R9 2.66171 0.00007 0.00014 0.00000 0.00014 2.66185 R10 2.86362 -0.00002 0.00007 0.00000 0.00007 2.86369 R11 2.57839 -0.00000 -0.00013 0.00000 -0.00013 2.57827 R12 2.04037 0.00002 0.00004 0.00000 0.00004 2.04041 R13 2.04340 0.00002 0.00005 0.00000 0.00005 2.04345 R14 2.51227 -0.00006 -0.00015 0.00000 -0.00015 2.51212 R15 2.27507 0.00002 -0.00006 0.00000 -0.00006 2.27501 R16 1.83878 0.00002 0.00002 0.00000 0.00002 1.83880 R17 2.28936 0.00011 -0.00007 0.00000 -0.00007 2.28929 R18 2.28930 0.00012 -0.00006 0.00000 -0.00006 2.28924 A1 2.06085 -0.00006 -0.00025 0.00000 -0.00025 2.06060 A2 1.78251 0.00001 0.00069 0.00000 0.00069 1.78320 A3 2.00206 0.00005 -0.00035 0.00000 -0.00035 2.00171 A4 1.78107 0.00002 0.00069 0.00000 0.00069 1.78176 A5 2.00242 0.00000 -0.00026 0.00000 -0.00026 2.00216 A6 1.77328 -0.00001 -0.00014 0.00000 -0.00014 1.77314 A7 2.08238 0.00003 0.00026 0.00000 0.00026 2.08265 A8 2.06792 -0.00003 -0.00023 0.00000 -0.00023 2.06769 A9 2.13038 -0.00000 0.00001 0.00000 0.00001 2.13039 A10 2.09068 0.00001 -0.00000 0.00000 -0.00000 2.09068 A11 2.11251 0.00001 0.00020 0.00000 0.00020 2.11271 A12 2.07938 -0.00002 -0.00020 0.00000 -0.00020 2.07919 A13 2.13784 -0.00002 -0.00012 0.00000 -0.00012 2.13772 A14 2.03727 -0.00000 -0.00000 0.00000 -0.00000 2.03727 A15 2.10760 0.00002 0.00016 0.00000 0.00016 2.10776 A16 2.08699 0.00001 0.00010 0.00000 0.00010 2.08709 A17 2.09427 -0.00002 -0.00019 0.00000 -0.00019 2.09409 A18 2.10125 0.00001 0.00008 0.00000 0.00008 2.10133 A19 2.08474 0.00003 0.00019 0.00000 0.00019 2.08493 A20 2.06807 -0.00003 -0.00021 0.00000 -0.00021 2.06786 A21 2.12788 0.00001 0.00007 0.00000 0.00007 2.12796 A22 1.95732 0.00004 0.00010 0.00000 0.00010 1.95743 A23 2.13047 -0.00009 -0.00027 0.00000 -0.00027 2.13020 A24 2.19539 0.00005 0.00017 0.00000 0.00017 2.19556 A25 1.90830 0.00001 0.00023 0.00000 0.00023 1.90853 A26 2.03208 -0.00003 -0.00005 0.00000 -0.00005 2.03202 A27 2.03108 0.00000 -0.00006 0.00000 -0.00006 2.03102 A28 2.21961 0.00003 0.00011 0.00000 0.00011 2.21972 D1 -0.22526 0.00001 0.00082 0.00000 0.00082 -0.22444 D2 2.99076 0.00000 0.00013 0.00000 0.00013 2.99088 D3 1.71019 0.00001 0.00200 0.00000 0.00200 1.71219 D4 -1.35698 0.00000 0.00131 0.00000 0.00131 -1.35567 D5 -2.67084 0.00002 0.00209 0.00000 0.00209 -2.66874 D6 0.54518 0.00001 0.00140 0.00000 0.00140 0.54658 D7 0.22712 -0.00001 -0.00109 0.00000 -0.00109 0.22604 D8 -2.98878 -0.00001 -0.00022 0.00000 -0.00022 -2.98901 D9 -1.70914 -0.00001 -0.00227 0.00000 -0.00227 -1.71140 D10 1.35814 0.00000 -0.00140 0.00000 -0.00140 1.35674 D11 2.67256 -0.00000 -0.00239 0.00000 -0.00239 2.67017 D12 -0.54335 0.00000 -0.00153 0.00000 -0.00153 -0.54487 D13 2.81713 -0.00002 -0.00131 0.00000 -0.00131 2.81581 D14 -0.35352 -0.00002 -0.00145 0.00000 -0.00145 -0.35497 D15 0.34788 0.00002 -0.00009 0.00000 -0.00009 0.34779 D16 -2.82276 0.00002 -0.00023 0.00000 -0.00023 -2.82299 D17 -1.55832 0.00000 -0.00072 0.00000 -0.00072 -1.55903 D18 1.55422 0.00000 -0.00085 0.00000 -0.00085 1.55337 D19 0.10922 0.00000 -0.00006 0.00000 -0.00006 0.10916 D20 -3.07014 -0.00000 -0.00008 0.00000 -0.00008 -3.07022 D21 -3.10957 0.00001 0.00065 0.00000 0.00065 -3.10892 D22 -0.00574 0.00000 0.00063 0.00000 0.00063 -0.00511 D23 0.01081 0.00000 -0.00044 0.00000 -0.00044 0.01037 D24 3.11940 -0.00000 0.00099 0.00000 0.00099 3.12039 D25 -3.09374 0.00001 -0.00043 0.00000 -0.00043 -3.09417 D26 0.01485 0.00000 0.00100 0.00000 0.00100 0.01585 D27 -0.00922 -0.00000 0.00018 0.00000 0.00018 -0.00904 D28 3.09318 -0.00001 0.00003 0.00000 0.00003 3.09320 D29 -3.11651 -0.00000 -0.00130 0.00000 -0.00130 -3.11781 D30 -0.01412 -0.00000 -0.00145 0.00000 -0.00145 -0.01557 D31 3.10480 -0.00000 0.01682 0.00000 0.01682 3.12161 D32 -0.03496 -0.00001 0.01732 0.00000 0.01732 -0.01764 D33 -0.06919 -0.00000 0.01821 0.00000 0.01821 -0.05098 D34 3.07424 -0.00002 0.01872 0.00000 0.01872 3.09296 D35 -0.11245 0.00000 0.00056 0.00000 0.00056 -0.11189 D36 3.10610 -0.00000 -0.00032 0.00000 -0.00032 3.10578 D37 3.06851 0.00001 0.00072 0.00000 0.00072 3.06923 D38 0.00387 -0.00000 -0.00016 0.00000 -0.00016 0.00370 D39 -3.13829 -0.00001 0.00099 0.00000 0.00099 -3.13730 D40 0.00138 0.00000 0.00047 0.00000 0.00047 0.00185 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.037784 0.001800 NO RMS Displacement 0.006419 0.001200 NO Predicted change in Energy=-1.042764D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005984 0.067783 0.006715 2 6 0 -0.005424 0.073265 1.472266 3 6 0 1.177252 0.038642 2.149308 4 6 0 2.390776 0.131362 1.442160 5 6 0 2.441273 0.273031 0.041622 6 6 0 1.280086 0.313425 -0.673563 7 1 0 1.273496 0.453703 -1.745750 8 1 0 3.393216 0.385437 -0.455369 9 6 0 3.662620 0.114206 2.265903 10 8 0 4.752145 0.181819 1.507250 11 1 0 5.542084 0.164048 2.075150 12 8 0 3.644582 0.043854 3.467591 13 1 0 1.200415 -0.024360 3.227744 14 1 0 -0.959032 0.034818 1.980428 15 1 0 -0.180181 -1.011127 -0.226699 16 7 0 -1.219741 0.744302 -0.651596 17 8 0 -1.096031 1.073228 -1.810945 18 8 0 -2.207635 0.858058 0.040248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465605 0.000000 3 C 2.442012 1.363197 0.000000 4 C 2.784202 2.397093 1.407585 0.000000 5 C 2.444172 2.841297 2.468810 1.408591 0.000000 6 C 1.465078 2.512925 2.838076 2.396469 1.364359 7 H 2.196965 3.483675 3.918292 3.393374 2.142672 8 H 3.433332 3.919691 3.437310 2.161031 1.079736 9 C 4.298497 3.753143 2.489249 1.515399 2.542507 10 O 4.979022 4.758936 3.634914 2.362805 2.737977 11 H 5.910676 5.580909 4.367262 3.214418 3.709736 12 O 5.021716 4.159895 2.797430 2.383706 3.638371 13 H 3.436594 2.131966 1.080523 2.151631 3.432134 14 H 2.197245 1.081239 2.142953 3.394152 3.921453 15 H 1.119459 2.023099 2.930879 3.271116 2.931395 16 N 1.547079 2.536858 3.753478 4.218453 3.755751 17 O 2.351435 3.601225 4.682070 4.860826 4.072448 18 O 2.350696 2.741590 4.071491 4.861979 4.685574 6 7 8 9 10 6 C 0.000000 7 H 1.081345 0.000000 8 H 2.125585 2.482530 0.000000 9 C 3.789012 4.681509 2.747992 0.000000 10 O 4.102251 4.770422 2.395834 1.329357 0.000000 11 H 5.073693 5.736202 3.327186 1.889776 0.973051 12 O 4.776261 5.741859 3.945818 1.203882 2.255808 13 H 3.916713 4.996951 4.305999 2.647035 3.951885 14 H 3.483524 4.363949 4.999810 4.631142 5.732631 15 H 2.021511 2.562503 3.843416 4.716626 5.362606 16 N 2.536784 2.738220 4.631054 5.722436 6.374984 17 O 2.741691 2.450045 4.739618 6.339177 6.782786 18 O 3.601437 3.933391 5.642565 6.321927 7.144784 11 12 13 14 15 11 H 0.000000 12 O 2.356661 0.000000 13 H 4.496005 2.456854 0.000000 14 H 6.503090 4.837871 2.494496 0.000000 15 H 6.278842 5.421216 3.848757 2.563596 0.000000 16 N 7.313967 6.412486 4.636516 2.738411 2.083928 17 O 7.745509 7.169098 5.645064 3.933393 2.773654 18 O 8.042427 6.830671 4.749063 2.449701 2.770503 16 17 18 16 N 0.000000 17 O 1.211439 0.000000 18 O 1.211414 2.169995 0.000000 Stoichiometry C7H6NO4(1+) Framework group C1[X(C7H6NO4)] Deg. of freedom 48 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 -1.413025 -0.003797 0.413219 2 6 0 -0.701791 1.262184 0.214638 3 6 0 0.657050 1.254705 0.106008 4 6 0 1.347552 0.029277 0.052804 5 6 0 0.686631 -1.213905 0.095319 6 6 0 -0.673034 -1.250546 0.202305 7 1 0 -1.221443 -2.182503 0.205386 8 1 0 1.252546 -2.129171 0.006673 9 6 0 2.853835 0.101677 -0.096537 10 8 0 3.414481 -1.103567 -0.112469 11 1 0 4.378488 -1.009533 -0.205616 12 8 0 3.437383 1.150963 -0.184859 13 1 0 1.214731 2.176623 0.024834 14 1 0 -1.271421 2.181098 0.228650 15 1 0 -1.575364 -0.012063 1.520814 16 7 0 -2.867330 -0.017620 -0.114285 17 8 0 -3.365918 -1.107244 -0.292373 18 8 0 -3.392137 1.062512 -0.273709 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7724516 0.4772435 0.4134294 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 384 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 552 primitive gaussians, 384 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 666.4558217222 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.413025 -0.003797 0.413219 2 C 2 1.9255 1.100 -0.701791 1.262184 0.214638 3 C 3 1.9255 1.100 0.657050 1.254705 0.106008 4 C 4 1.9255 1.100 1.347552 0.029277 0.052804 5 C 5 1.9255 1.100 0.686631 -1.213905 0.095319 6 C 6 1.9255 1.100 -0.673034 -1.250546 0.202305 7 H 7 1.4430 1.100 -1.221443 -2.182503 0.205386 8 H 8 1.4430 1.100 1.252546 -2.129171 0.006673 9 C 9 1.9255 1.100 2.853835 0.101677 -0.096537 10 O 10 1.7500 1.100 3.414481 -1.103567 -0.112469 11 H 11 1.4430 1.100 4.378488 -1.009533 -0.205616 12 O 12 1.7500 1.100 3.437383 1.150963 -0.184859 13 H 13 1.4430 1.100 1.214731 2.176623 0.024834 14 H 14 1.4430 1.100 -1.271421 2.181098 0.228650 15 H 15 1.4430 1.100 -1.575364 -0.012063 1.520814 16 N 16 1.8300 1.100 -2.867330 -0.017620 -0.114285 17 O 17 1.7500 1.100 -3.365918 -1.107244 -0.292373 18 O 18 1.7500 1.100 -3.392137 1.062512 -0.273709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.90D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262261/Gau-18334.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000238 0.000014 0.000057 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. Inv3: Mode=1 IEnd= 7844067. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 566. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 606 212. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1468. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1524 45. Error on total polarization charges = 0.00875 SCF Done: E(RB3LYP) = -625.873232648 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0037 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000164143 0.000003884 -0.000092711 2 6 0.000020397 0.000027469 0.000043485 3 6 0.000018239 -0.000003773 0.000008389 4 6 -0.000001186 0.000004711 0.000047353 5 6 0.000021169 0.000012983 -0.000014921 6 6 0.000032618 0.000014721 0.000004506 7 1 -0.000001084 -0.000030412 -0.000007814 8 1 0.000002128 -0.000023437 -0.000008589 9 6 0.000031701 0.000011563 -0.000127130 10 8 -0.000015991 -0.000015471 0.000004260 11 1 0.000001494 0.000012296 0.000002529 12 8 -0.000019195 0.000047047 0.000084400 13 1 -0.000000300 0.000023458 0.000011281 14 1 0.000001201 0.000006740 0.000006926 15 1 0.000004417 0.000021698 0.000024412 16 7 0.000160015 -0.000126910 0.000068104 17 8 0.000021912 0.000004550 -0.000131586 18 8 -0.000113392 0.000008882 0.000077105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164143 RMS 0.000054030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000140176 RMS 0.000028865 Search for a local minimum. Step number 13 out of a maximum of 96 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 1 3 2 4 5 6 7 8 9 10 11 12 13 DE= -1.10D-06 DEPred=-1.04D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.62D-02 DXNew= 1.3785D-01 1.0860D-01 Trust test= 1.05D+00 RLast= 3.62D-02 DXMaxT set to 1.09D-01 ITU= 1 -1 -1 0 1 1 1 -1 1 1 -1 1 0 Eigenvalues --- 0.00085 0.00233 0.00851 0.01648 0.01702 Eigenvalues --- 0.01984 0.02050 0.02181 0.02272 0.02492 Eigenvalues --- 0.02601 0.03032 0.05014 0.06798 0.07171 Eigenvalues --- 0.07765 0.15780 0.15939 0.15988 0.15998 Eigenvalues --- 0.16099 0.17175 0.19945 0.21964 0.22113 Eigenvalues --- 0.23508 0.24887 0.25005 0.25192 0.26243 Eigenvalues --- 0.30298 0.32277 0.33474 0.35379 0.35589 Eigenvalues --- 0.35608 0.35645 0.35851 0.36016 0.42182 Eigenvalues --- 0.42954 0.49125 0.52732 0.54324 0.57977 Eigenvalues --- 0.95733 1.02899 1.05302 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.73809271D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.01698 2.07645 -1.05947 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00931539 RMS(Int)= 0.00008936 Iteration 2 RMS(Cart)= 0.00010573 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76959 0.00006 -0.00017 0.00031 0.00014 2.76973 R2 2.76860 0.00005 -0.00013 0.00031 0.00018 2.76877 R3 2.11547 -0.00003 0.00011 -0.00011 0.00000 2.11547 R4 2.92356 -0.00010 -0.00069 -0.00023 -0.00092 2.92263 R5 2.57607 0.00002 0.00012 -0.00006 0.00006 2.57613 R6 2.04325 0.00000 -0.00007 0.00006 -0.00001 2.04323 R7 2.65995 -0.00000 -0.00019 0.00011 -0.00008 2.65987 R8 2.04189 0.00001 -0.00005 0.00006 0.00001 2.04191 R9 2.66185 0.00002 -0.00015 0.00017 0.00002 2.66187 R10 2.86369 -0.00002 -0.00020 -0.00000 -0.00020 2.86348 R11 2.57827 0.00002 0.00014 -0.00008 0.00006 2.57833 R12 2.04041 0.00000 -0.00005 0.00006 0.00002 2.04042 R13 2.04345 0.00000 -0.00006 0.00006 -0.00000 2.04344 R14 2.51212 -0.00002 0.00010 -0.00014 -0.00004 2.51208 R15 2.27501 0.00008 0.00020 -0.00004 0.00017 2.27517 R16 1.83880 0.00000 -0.00001 0.00003 0.00002 1.83882 R17 2.28929 0.00013 0.00020 0.00006 0.00026 2.28955 R18 2.28924 0.00014 0.00019 0.00007 0.00026 2.28950 A1 2.06060 -0.00004 0.00019 -0.00032 -0.00013 2.06047 A2 1.78320 0.00000 -0.00048 0.00004 -0.00044 1.78276 A3 2.00171 0.00004 0.00024 0.00026 0.00050 2.00221 A4 1.78176 0.00001 -0.00036 0.00010 -0.00026 1.78149 A5 2.00216 0.00001 0.00003 -0.00006 -0.00004 2.00212 A6 1.77314 -0.00001 0.00019 0.00004 0.00023 1.77338 A7 2.08265 0.00001 -0.00023 0.00019 -0.00004 2.08261 A8 2.06769 -0.00000 0.00029 -0.00019 0.00010 2.06779 A9 2.13039 -0.00001 -0.00011 0.00002 -0.00009 2.13030 A10 2.09068 0.00000 0.00001 0.00005 0.00006 2.09074 A11 2.11271 -0.00000 -0.00031 0.00012 -0.00019 2.11252 A12 2.07919 0.00000 0.00029 -0.00016 0.00013 2.07932 A13 2.13772 0.00001 0.00017 -0.00013 0.00004 2.13776 A14 2.03727 -0.00000 0.00005 0.00002 0.00007 2.03734 A15 2.10776 -0.00001 -0.00029 0.00012 -0.00017 2.10759 A16 2.08709 -0.00000 -0.00015 0.00008 -0.00008 2.08702 A17 2.09409 0.00000 0.00026 -0.00017 0.00010 2.09418 A18 2.10133 -0.00000 -0.00011 0.00009 -0.00001 2.10132 A19 2.08493 0.00001 -0.00012 0.00016 0.00004 2.08497 A20 2.06786 -0.00001 0.00025 -0.00025 -0.00000 2.06786 A21 2.12796 -0.00001 -0.00018 0.00011 -0.00007 2.12788 A22 1.95743 0.00002 -0.00002 0.00007 0.00004 1.95747 A23 2.13020 -0.00003 0.00025 -0.00032 -0.00008 2.13012 A24 2.19556 0.00001 -0.00022 0.00026 0.00004 2.19559 A25 1.90853 -0.00001 -0.00031 0.00012 -0.00019 1.90835 A26 2.03202 -0.00002 0.00012 -0.00017 -0.00005 2.03197 A27 2.03102 0.00001 0.00011 0.00006 0.00017 2.03119 A28 2.21972 0.00001 -0.00022 0.00011 -0.00011 2.21960 D1 -0.22444 -0.00000 -0.00047 0.00012 -0.00035 -0.22479 D2 2.99088 0.00001 0.00026 -0.00009 0.00017 2.99106 D3 1.71219 -0.00001 -0.00114 0.00013 -0.00101 1.71118 D4 -1.35567 0.00000 -0.00041 -0.00008 -0.00049 -1.35616 D5 -2.66874 -0.00001 -0.00109 0.00030 -0.00079 -2.66954 D6 0.54658 -0.00000 -0.00037 0.00010 -0.00027 0.54631 D7 0.22604 0.00000 0.00081 -0.00012 0.00069 0.22673 D8 -2.98901 -0.00001 -0.00004 0.00013 0.00009 -2.98892 D9 -1.71140 0.00001 0.00155 -0.00010 0.00145 -1.70995 D10 1.35674 0.00000 0.00070 0.00015 0.00085 1.35759 D11 2.67017 0.00002 0.00152 -0.00018 0.00134 2.67151 D12 -0.54487 0.00001 0.00067 0.00007 0.00074 -0.54413 D13 2.81581 -0.00001 0.00221 -0.00039 0.00182 2.81764 D14 -0.35497 -0.00000 0.00241 -0.00046 0.00195 -0.35302 D15 0.34779 0.00000 0.00154 -0.00010 0.00144 0.34924 D16 -2.82299 0.00001 0.00174 -0.00017 0.00157 -2.82142 D17 -1.55903 0.00000 0.00185 -0.00022 0.00163 -1.55740 D18 1.55337 0.00000 0.00205 -0.00029 0.00176 1.55513 D19 0.10916 0.00000 -0.00013 -0.00019 -0.00032 0.10884 D20 -3.07022 0.00001 -0.00023 -0.00010 -0.00032 -3.07054 D21 -3.10892 -0.00001 -0.00087 0.00002 -0.00086 -3.10978 D22 -0.00511 -0.00000 -0.00096 0.00011 -0.00086 -0.00597 D23 0.01037 0.00000 0.00041 0.00033 0.00074 0.01110 D24 3.12039 0.00001 -0.00187 0.00040 -0.00147 3.11892 D25 -3.09417 -0.00000 0.00051 0.00023 0.00074 -3.09343 D26 0.01585 0.00000 -0.00176 0.00030 -0.00146 0.01439 D27 -0.00904 -0.00000 -0.00007 -0.00033 -0.00040 -0.00943 D28 3.09320 0.00000 0.00007 -0.00030 -0.00023 3.09297 D29 -3.11781 -0.00001 0.00229 -0.00040 0.00189 -3.11592 D30 -0.01557 0.00000 0.00243 -0.00037 0.00206 -0.01351 D31 3.12161 -0.00002 -0.02501 0.00003 -0.02498 3.09664 D32 -0.01764 -0.00002 -0.02573 -0.00025 -0.02597 -0.04361 D33 -0.05098 -0.00002 -0.02723 0.00009 -0.02714 -0.07811 D34 3.09296 -0.00002 -0.02795 -0.00018 -0.02813 3.06482 D35 -0.11189 -0.00000 -0.00051 0.00019 -0.00033 -0.11221 D36 3.10578 0.00001 0.00034 -0.00005 0.00029 3.10607 D37 3.06923 -0.00001 -0.00067 0.00017 -0.00050 3.06873 D38 0.00370 0.00000 0.00019 -0.00007 0.00012 0.00383 D39 -3.13730 -0.00000 -0.00156 -0.00017 -0.00173 -3.13903 D40 0.00185 -0.00000 -0.00081 0.00012 -0.00069 0.00116 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.058036 0.001800 NO RMS Displacement 0.009316 0.001200 NO Predicted change in Energy=-1.368817D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006273 0.068087 0.006340 2 6 0 -0.005305 0.070660 1.471972 3 6 0 1.177418 0.037077 2.149045 4 6 0 2.390821 0.133227 1.442231 5 6 0 2.441269 0.278230 0.042022 6 6 0 1.280036 0.318103 -0.673180 7 1 0 1.273359 0.460585 -1.745075 8 1 0 3.393046 0.393412 -0.454668 9 6 0 3.662485 0.119010 2.266108 10 8 0 4.752539 0.159045 1.506299 11 1 0 5.542218 0.145838 2.074700 12 8 0 3.643825 0.074566 3.469112 13 1 0 1.200423 -0.027708 3.227386 14 1 0 -0.958812 0.028803 1.980042 15 1 0 -0.176631 -1.011024 -0.228732 16 7 0 -1.220596 0.742094 -0.651269 17 8 0 -1.097769 1.071608 -1.810688 18 8 0 -2.208714 0.853882 0.040820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465680 0.000000 3 C 2.442075 1.363227 0.000000 4 C 2.784259 2.397127 1.407543 0.000000 5 C 2.444307 2.841402 2.468809 1.408601 0.000000 6 C 1.465172 2.512968 2.838038 2.396453 1.364392 7 H 2.197048 3.483736 3.918257 3.393347 2.142658 8 H 3.433453 3.919809 3.437339 2.161105 1.079744 9 C 4.298492 3.753088 2.489171 1.515290 2.542298 10 O 4.978473 4.758789 3.634486 2.362728 2.738665 11 H 5.910232 5.580675 4.366787 3.214261 3.710147 12 O 5.022212 4.159895 2.797703 2.383633 3.637660 13 H 3.436613 2.131885 1.080530 2.151680 3.432177 14 H 2.197370 1.081233 2.142922 3.394141 3.921567 15 H 1.119460 2.022816 2.930151 3.270051 2.930679 16 N 1.546591 2.536910 3.753569 4.218507 3.755672 17 O 2.351075 3.601560 4.682544 4.861307 4.072686 18 O 2.350496 2.741651 4.071569 4.861998 4.685480 6 7 8 9 10 6 C 0.000000 7 H 1.081344 0.000000 8 H 2.125613 2.482486 0.000000 9 C 3.788815 4.681259 2.747820 0.000000 10 O 4.102890 4.771483 2.397611 1.329335 0.000000 11 H 5.074122 5.736977 3.328353 1.889643 0.973060 12 O 4.775499 5.740720 3.944693 1.203969 2.255886 13 H 3.916675 4.996911 4.306095 2.647136 3.951525 14 H 3.483637 4.364118 4.999943 4.631022 5.732446 15 H 2.021384 2.562694 3.842666 4.715932 5.355008 16 N 2.536417 2.737786 4.630975 5.722220 6.377569 17 O 2.741469 2.449470 4.739848 6.339379 6.786846 18 O 3.601144 3.933057 5.642452 6.321624 7.147690 11 12 13 14 15 11 H 0.000000 12 O 2.356557 0.000000 13 H 4.495551 2.457459 0.000000 14 H 6.502772 4.837736 2.494265 0.000000 15 H 6.272906 5.426641 3.848108 2.563538 0.000000 16 N 7.315879 6.409815 4.636582 2.738816 2.083704 17 O 7.748724 7.166107 5.645562 3.934004 2.772803 18 O 8.044560 6.827352 4.749065 2.450223 2.771263 16 17 18 16 N 0.000000 17 O 1.211577 0.000000 18 O 1.211554 2.170182 0.000000 Stoichiometry C7H6NO4(1+) Framework group C1[X(C7H6NO4)] Deg. of freedom 48 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 -1.413072 -0.006395 0.412517 2 6 0 -0.701797 1.260911 0.222150 3 6 0 0.657083 1.254088 0.113577 4 6 0 1.347638 0.029086 0.052914 5 6 0 0.686767 -1.214398 0.086878 6 6 0 -0.672969 -1.251724 0.193124 7 1 0 -1.221308 -2.183721 0.190041 8 1 0 1.252702 -2.129087 -0.007514 9 6 0 2.853630 0.102367 -0.097833 10 8 0 3.417357 -1.101496 -0.090378 11 1 0 4.380963 -1.006715 -0.186950 12 8 0 3.434394 1.151280 -0.207543 13 1 0 1.214600 2.176598 0.038106 14 1 0 -1.271272 2.179795 0.242523 15 1 0 -1.574298 -0.021898 1.520198 16 7 0 -2.867319 -0.017201 -0.113784 17 8 0 -3.366345 -1.105944 -0.296901 18 8 0 -3.392134 1.063887 -0.267661 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7728640 0.4772054 0.4134404 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 384 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 552 primitive gaussians, 384 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 666.4528364459 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.413072 -0.006395 0.412517 2 C 2 1.9255 1.100 -0.701797 1.260911 0.222150 3 C 3 1.9255 1.100 0.657083 1.254088 0.113577 4 C 4 1.9255 1.100 1.347638 0.029086 0.052914 5 C 5 1.9255 1.100 0.686767 -1.214398 0.086878 6 C 6 1.9255 1.100 -0.672969 -1.251724 0.193124 7 H 7 1.4430 1.100 -1.221308 -2.183721 0.190041 8 H 8 1.4430 1.100 1.252702 -2.129087 -0.007514 9 C 9 1.9255 1.100 2.853630 0.102367 -0.097833 10 O 10 1.7500 1.100 3.417357 -1.101496 -0.090378 11 H 11 1.4430 1.100 4.380963 -1.006715 -0.186950 12 O 12 1.7500 1.100 3.434394 1.151280 -0.207543 13 H 13 1.4430 1.100 1.214600 2.176598 0.038106 14 H 14 1.4430 1.100 -1.271272 2.179795 0.242523 15 H 15 1.4430 1.100 -1.574298 -0.021898 1.520198 16 N 16 1.8300 1.100 -2.867319 -0.017201 -0.113784 17 O 17 1.7500 1.100 -3.366345 -1.105944 -0.296901 18 O 18 1.7500 1.100 -3.392134 1.063887 -0.267661 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.90D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262261/Gau-18334.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000345 -0.000009 -0.000084 Ang= -0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. Inv3: Mode=1 IEnd= 7853772. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 549. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 648 189. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 674 183. Error on total polarization charges = 0.00875 SCF Done: E(RB3LYP) = -625.873230845 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0037 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000040383 -0.000023571 -0.000015371 2 6 0.000037549 0.000006944 0.000028271 3 6 -0.000039595 0.000020408 -0.000005516 4 6 0.000019345 0.000001746 0.000010806 5 6 -0.000038127 -0.000004994 -0.000037484 6 6 0.000055090 -0.000016913 0.000014662 7 1 -0.000013338 -0.000030089 -0.000004358 8 1 0.000005893 -0.000015552 0.000000490 9 6 0.000043729 0.000015864 0.000030456 10 8 -0.000023029 0.000000704 0.000007963 11 1 0.000009081 0.000010597 -0.000008553 12 8 -0.000007878 0.000030035 -0.000039532 13 1 0.000012329 0.000032775 0.000007320 14 1 -0.000007716 0.000018793 0.000002735 15 1 -0.000005428 -0.000001711 0.000020769 16 7 -0.000013021 -0.000003556 -0.000005436 17 8 -0.000015439 -0.000033532 0.000010529 18 8 0.000020937 -0.000007946 -0.000017751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055090 RMS 0.000021999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037268 RMS 0.000009531 Search for a local minimum. Step number 14 out of a maximum of 96 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 DE= 1.80D-06 DEPred=-1.37D-06 R=-1.32D+00 Trust test=-1.32D+00 RLast= 5.36D-02 DXMaxT set to 5.43D-02 ITU= -1 1 -1 -1 0 1 1 1 -1 1 1 -1 1 0 Eigenvalues --- 0.00082 0.00232 0.00864 0.01652 0.01701 Eigenvalues --- 0.01953 0.02049 0.02186 0.02272 0.02505 Eigenvalues --- 0.02591 0.03045 0.05196 0.06793 0.07265 Eigenvalues --- 0.07789 0.15609 0.15762 0.15939 0.15989 Eigenvalues --- 0.16040 0.17000 0.19946 0.21546 0.21982 Eigenvalues --- 0.23258 0.24780 0.24913 0.25228 0.25710 Eigenvalues --- 0.30332 0.32102 0.33293 0.35467 0.35589 Eigenvalues --- 0.35613 0.35681 0.35827 0.36452 0.41437 Eigenvalues --- 0.42958 0.49122 0.52716 0.54558 0.58059 Eigenvalues --- 0.94824 1.02902 1.04860 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-3.15178806D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.16466 0.83534 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00039790 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76973 0.00002 -0.00012 0.00017 0.00005 2.76979 R2 2.76877 0.00003 -0.00015 0.00024 0.00009 2.76886 R3 2.11547 -0.00001 -0.00000 -0.00003 -0.00004 2.11544 R4 2.92263 0.00000 0.00077 -0.00075 0.00002 2.92265 R5 2.57613 -0.00002 -0.00005 0.00001 -0.00004 2.57609 R6 2.04323 0.00001 0.00001 0.00001 0.00002 2.04326 R7 2.65987 0.00002 0.00007 -0.00003 0.00004 2.65991 R8 2.04191 0.00000 -0.00001 0.00002 0.00001 2.04192 R9 2.66187 0.00002 -0.00002 0.00007 0.00005 2.66192 R10 2.86348 0.00001 0.00017 -0.00013 0.00004 2.86352 R11 2.57833 -0.00002 -0.00005 0.00001 -0.00005 2.57828 R12 2.04042 0.00000 -0.00001 0.00003 0.00002 2.04044 R13 2.04344 0.00000 0.00000 0.00001 0.00001 2.04345 R14 2.51208 -0.00002 0.00003 -0.00008 -0.00004 2.51204 R15 2.27517 -0.00004 -0.00014 0.00010 -0.00003 2.27514 R16 1.83882 0.00000 -0.00001 0.00002 0.00001 1.83883 R17 2.28955 -0.00002 -0.00022 0.00020 -0.00001 2.28954 R18 2.28950 -0.00003 -0.00022 0.00020 -0.00002 2.28948 A1 2.06047 -0.00001 0.00011 -0.00020 -0.00008 2.06038 A2 1.78276 0.00000 0.00037 -0.00034 0.00003 1.78279 A3 2.00221 -0.00000 -0.00042 0.00039 -0.00003 2.00218 A4 1.78149 0.00000 0.00022 -0.00013 0.00009 1.78159 A5 2.00212 0.00001 0.00003 0.00000 0.00003 2.00215 A6 1.77338 -0.00000 -0.00019 0.00019 -0.00001 1.77337 A7 2.08261 0.00001 0.00003 0.00002 0.00005 2.08266 A8 2.06779 -0.00001 -0.00008 0.00001 -0.00007 2.06771 A9 2.13030 0.00000 0.00008 -0.00005 0.00003 2.13033 A10 2.09074 0.00000 -0.00005 0.00007 0.00002 2.09076 A11 2.11252 0.00001 0.00016 -0.00011 0.00005 2.11256 A12 2.07932 -0.00001 -0.00011 0.00004 -0.00007 2.07925 A13 2.13776 -0.00001 -0.00003 -0.00001 -0.00004 2.13772 A14 2.03734 -0.00000 -0.00006 0.00005 -0.00000 2.03733 A15 2.10759 0.00001 0.00014 -0.00010 0.00004 2.10763 A16 2.08702 0.00000 0.00006 -0.00004 0.00002 2.08703 A17 2.09418 -0.00001 -0.00008 0.00001 -0.00007 2.09411 A18 2.10132 0.00001 0.00001 0.00004 0.00005 2.10137 A19 2.08497 0.00001 -0.00003 0.00007 0.00004 2.08501 A20 2.06786 -0.00001 0.00000 -0.00009 -0.00008 2.06777 A21 2.12788 0.00001 0.00006 -0.00001 0.00005 2.12793 A22 1.95747 0.00000 -0.00004 0.00003 -0.00000 1.95747 A23 2.13012 -0.00001 0.00006 -0.00013 -0.00007 2.13005 A24 2.19559 0.00001 -0.00003 0.00011 0.00008 2.19567 A25 1.90835 0.00001 0.00016 -0.00009 0.00007 1.90842 A26 2.03197 0.00001 0.00004 -0.00000 0.00004 2.03201 A27 2.03119 -0.00001 -0.00014 0.00010 -0.00004 2.03114 A28 2.21960 -0.00001 0.00009 -0.00010 -0.00000 2.21960 D1 -0.22479 0.00000 0.00029 -0.00028 0.00001 -0.22477 D2 2.99106 0.00000 -0.00014 0.00009 -0.00005 2.99101 D3 1.71118 0.00000 0.00084 -0.00074 0.00011 1.71129 D4 -1.35616 0.00000 0.00041 -0.00036 0.00004 -1.35612 D5 -2.66954 -0.00000 0.00066 -0.00055 0.00011 -2.66943 D6 0.54631 -0.00000 0.00022 -0.00018 0.00004 0.54635 D7 0.22673 -0.00000 -0.00058 0.00059 0.00001 0.22674 D8 -2.98892 0.00000 -0.00008 0.00015 0.00007 -2.98885 D9 -1.70995 0.00000 -0.00121 0.00116 -0.00005 -1.71000 D10 1.35759 0.00000 -0.00071 0.00072 0.00001 1.35760 D11 2.67151 -0.00000 -0.00112 0.00101 -0.00011 2.67140 D12 -0.54413 -0.00000 -0.00062 0.00057 -0.00005 -0.54418 D13 2.81764 0.00000 -0.00152 0.00193 0.00041 2.81805 D14 -0.35302 -0.00000 -0.00163 0.00200 0.00037 -0.35265 D15 0.34924 0.00001 -0.00121 0.00176 0.00055 0.34978 D16 -2.82142 0.00000 -0.00131 0.00182 0.00051 -2.82091 D17 -1.55740 0.00000 -0.00136 0.00179 0.00043 -1.55697 D18 1.55513 -0.00000 -0.00147 0.00186 0.00039 1.55552 D19 0.10884 -0.00000 0.00027 -0.00036 -0.00009 0.10875 D20 -3.07054 -0.00000 0.00027 -0.00034 -0.00007 -3.07061 D21 -3.10978 -0.00000 0.00071 -0.00074 -0.00002 -3.10980 D22 -0.00597 -0.00000 0.00072 -0.00073 -0.00001 -0.00598 D23 0.01110 0.00000 -0.00061 0.00077 0.00016 0.01127 D24 3.11892 0.00000 0.00123 -0.00118 0.00004 3.11896 D25 -3.09343 0.00000 -0.00062 0.00076 0.00014 -3.09328 D26 0.01439 0.00000 0.00122 -0.00120 0.00003 0.01441 D27 -0.00943 -0.00000 0.00033 -0.00047 -0.00013 -0.00957 D28 3.09297 -0.00000 0.00019 -0.00033 -0.00014 3.09284 D29 -3.11592 -0.00000 -0.00158 0.00157 -0.00001 -3.11593 D30 -0.01351 -0.00000 -0.00172 0.00170 -0.00001 -0.01352 D31 3.09664 -0.00000 0.02087 -0.02185 -0.00099 3.09565 D32 -0.04361 0.00000 0.02170 -0.02268 -0.00098 -0.04460 D33 -0.07811 -0.00000 0.02267 -0.02377 -0.00111 -0.07922 D34 3.06482 -0.00000 0.02350 -0.02460 -0.00110 3.06372 D35 -0.11221 -0.00000 0.00027 -0.00023 0.00004 -0.11217 D36 3.10607 -0.00000 -0.00024 0.00023 -0.00001 3.10605 D37 3.06873 0.00000 0.00042 -0.00037 0.00004 3.06877 D38 0.00383 -0.00000 -0.00010 0.00009 -0.00001 0.00381 D39 -3.13903 0.00000 0.00145 -0.00151 -0.00007 -3.13909 D40 0.00116 -0.00000 0.00058 -0.00065 -0.00007 0.00109 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002166 0.001800 NO RMS Displacement 0.000398 0.001200 YES Predicted change in Energy=-1.575900D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006272 0.068008 0.006257 2 6 0 -0.005270 0.070484 1.471919 3 6 0 1.177425 0.037040 2.149007 4 6 0 2.390863 0.133315 1.442230 5 6 0 2.441286 0.278499 0.042012 6 6 0 1.280080 0.318268 -0.673193 7 1 0 1.273345 0.460892 -1.745073 8 1 0 3.393088 0.393897 -0.454598 9 6 0 3.662513 0.119188 2.266166 10 8 0 4.752584 0.158121 1.506364 11 1 0 5.542285 0.145078 2.074746 12 8 0 3.643713 0.075712 3.469184 13 1 0 1.200466 -0.027744 3.227354 14 1 0 -0.958809 0.028506 1.979945 15 1 0 -0.176584 -1.011070 -0.228910 16 7 0 -1.220667 0.742016 -0.651243 17 8 0 -1.098111 1.071244 -1.810765 18 8 0 -2.208593 0.854040 0.041063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465709 0.000000 3 C 2.442117 1.363207 0.000000 4 C 2.784341 2.397140 1.407564 0.000000 5 C 2.444356 2.841397 2.468821 1.408627 0.000000 6 C 1.465220 2.512972 2.838035 2.396468 1.364368 7 H 2.197041 3.483721 3.918254 3.393383 2.142668 8 H 3.433528 3.919808 3.437335 2.161091 1.079753 9 C 4.298594 3.753110 2.489205 1.515310 2.542368 10 O 4.978546 4.758786 3.634476 2.362722 2.738780 11 H 5.910333 5.580710 4.366829 3.214293 3.710257 12 O 5.022241 4.159829 2.797667 2.383589 3.637645 13 H 3.436675 2.131901 1.080537 2.151664 3.432175 14 H 2.197359 1.081245 2.142930 3.394175 3.921572 15 H 1.119441 2.022851 2.930250 3.270185 2.930807 16 N 1.546600 2.536920 3.753563 4.218565 3.755709 17 O 2.351109 3.601643 4.682674 4.861545 4.072906 18 O 2.350464 2.741522 4.071368 4.861862 4.685362 6 7 8 9 10 6 C 0.000000 7 H 1.081348 0.000000 8 H 2.125630 2.482564 0.000000 9 C 3.788859 4.681338 2.747838 0.000000 10 O 4.102975 4.771648 2.397748 1.329312 0.000000 11 H 5.074205 5.737126 3.328445 1.889670 0.973065 12 O 4.775446 5.740687 3.944632 1.203951 2.255893 13 H 3.916674 4.996910 4.306060 2.647103 3.951443 14 H 3.483637 4.364084 4.999952 4.631065 5.732460 15 H 2.021484 2.562755 3.842841 4.716095 5.354894 16 N 2.536490 2.737807 4.631046 5.722293 6.377769 17 O 2.741685 2.449622 4.740133 6.339663 6.787325 18 O 3.601118 3.933031 5.642361 6.321470 7.147685 11 12 13 14 15 11 H 0.000000 12 O 2.356659 0.000000 13 H 4.495528 2.457365 0.000000 14 H 6.502830 4.837693 2.494326 0.000000 15 H 6.272876 5.426939 3.848241 2.563520 0.000000 16 N 7.316069 6.409686 4.636586 2.738762 2.083695 17 O 7.749184 7.166160 5.645695 3.933978 2.772635 18 O 8.044539 6.826954 4.748861 2.450047 2.771385 16 17 18 16 N 0.000000 17 O 1.211570 0.000000 18 O 1.211542 2.170164 0.000000 Stoichiometry C7H6NO4(1+) Framework group C1[X(C7H6NO4)] Deg. of freedom 48 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 -1.413110 -0.006575 0.412582 2 6 0 -0.701779 1.260791 0.222588 3 6 0 0.657072 1.254013 0.113917 4 6 0 1.347671 0.029030 0.052892 5 6 0 0.686762 -1.214476 0.086404 6 6 0 -0.672945 -1.251838 0.192704 7 1 0 -1.221337 -2.183808 0.189273 8 1 0 1.252742 -2.129105 -0.008384 9 6 0 2.853675 0.102399 -0.097890 10 8 0 3.417541 -1.101368 -0.089576 11 1 0 4.381143 -1.006603 -0.186260 12 8 0 3.434222 1.151335 -0.208323 13 1 0 1.214621 2.176529 0.038648 14 1 0 -1.271296 2.179656 0.243259 15 1 0 -1.574378 -0.022414 1.520233 16 7 0 -2.867347 -0.017151 -0.113777 17 8 0 -3.366617 -1.105786 -0.296823 18 8 0 -3.391915 1.064035 -0.267717 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7728676 0.4771967 0.4134364 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 384 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 552 primitive gaussians, 384 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 666.4499564603 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.413110 -0.006575 0.412582 2 C 2 1.9255 1.100 -0.701779 1.260791 0.222588 3 C 3 1.9255 1.100 0.657072 1.254013 0.113917 4 C 4 1.9255 1.100 1.347671 0.029030 0.052892 5 C 5 1.9255 1.100 0.686762 -1.214476 0.086404 6 C 6 1.9255 1.100 -0.672945 -1.251838 0.192704 7 H 7 1.4430 1.100 -1.221337 -2.183808 0.189273 8 H 8 1.4430 1.100 1.252742 -2.129105 -0.008384 9 C 9 1.9255 1.100 2.853675 0.102399 -0.097890 10 O 10 1.7500 1.100 3.417541 -1.101368 -0.089576 11 H 11 1.4430 1.100 4.381143 -1.006603 -0.186260 12 O 12 1.7500 1.100 3.434222 1.151335 -0.208323 13 H 13 1.4430 1.100 1.214621 2.176529 0.038648 14 H 14 1.4430 1.100 -1.271296 2.179656 0.243259 15 H 15 1.4430 1.100 -1.574378 -0.022414 1.520233 16 N 16 1.8300 1.100 -2.867347 -0.017151 -0.113777 17 O 17 1.7500 1.100 -3.366617 -1.105786 -0.296823 18 O 18 1.7500 1.100 -3.391915 1.064035 -0.267717 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.90D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262261/Gau-18334.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000026 -0.000000 0.000001 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. Inv3: Mode=1 IEnd= 7853772. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 541. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1006 370. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 1445 568. Error on total polarization charges = 0.00875 SCF Done: E(RB3LYP) = -625.873230691 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0037 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000006484 -0.000016431 0.000000477 2 6 0.000010072 0.000012295 0.000014422 3 6 -0.000009040 0.000017439 0.000001358 4 6 0.000000509 0.000006731 -0.000003756 5 6 -0.000012192 -0.000009260 -0.000012119 6 6 0.000010351 -0.000015002 0.000002517 7 1 -0.000006966 -0.000031447 -0.000003590 8 1 -0.000000761 -0.000017370 -0.000003459 9 6 0.000015254 0.000013319 0.000006435 10 8 -0.000007443 0.000003907 0.000000604 11 1 0.000002952 0.000010015 -0.000007936 12 8 0.000003599 0.000030296 -0.000010907 13 1 0.000006002 0.000030819 0.000002759 14 1 0.000002538 0.000017655 0.000004309 15 1 -0.000003760 -0.000005659 0.000017830 16 7 -0.000002964 -0.000011868 -0.000002060 17 8 -0.000004049 -0.000032117 0.000004796 18 8 0.000002382 -0.000003321 -0.000011679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032117 RMS 0.000012263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011592 RMS 0.000003363 Search for a local minimum. Step number 15 out of a maximum of 96 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 DE= 1.53D-07 DEPred=-1.58D-08 R=-9.73D+00 Trust test=-9.73D+00 RLast= 2.42D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 1 -1 -1 0 1 1 1 -1 1 1 -1 1 0 Eigenvalues --- 0.00081 0.00246 0.00862 0.01655 0.01700 Eigenvalues --- 0.01869 0.02052 0.02171 0.02272 0.02510 Eigenvalues --- 0.02593 0.03004 0.05250 0.06852 0.07336 Eigenvalues --- 0.07825 0.14081 0.15752 0.15947 0.15989 Eigenvalues --- 0.16024 0.17007 0.20203 0.21488 0.22146 Eigenvalues --- 0.23209 0.24403 0.24873 0.25620 0.27911 Eigenvalues --- 0.30123 0.31659 0.33463 0.35393 0.35593 Eigenvalues --- 0.35669 0.35816 0.35946 0.36605 0.40805 Eigenvalues --- 0.42958 0.49101 0.52684 0.54142 0.57703 Eigenvalues --- 0.91391 1.03039 1.05033 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.75533524D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.15611 0.00000 0.84389 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00817551 RMS(Int)= 0.00006867 Iteration 2 RMS(Cart)= 0.00008125 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76979 0.00001 -0.00017 0.00000 -0.00017 2.76962 R2 2.76886 0.00000 -0.00023 0.00000 -0.00023 2.76864 R3 2.11544 -0.00000 0.00003 0.00000 0.00003 2.11546 R4 2.92265 -0.00000 0.00076 0.00000 0.00076 2.92341 R5 2.57609 -0.00001 -0.00002 0.00000 -0.00002 2.57607 R6 2.04326 -0.00000 -0.00001 0.00000 -0.00001 2.04325 R7 2.65991 0.00000 0.00003 0.00000 0.00003 2.65994 R8 2.04192 -0.00000 -0.00002 0.00000 -0.00002 2.04190 R9 2.66192 0.00000 -0.00006 0.00000 -0.00006 2.66186 R10 2.86352 0.00001 0.00014 0.00000 0.00014 2.86366 R11 2.57828 -0.00001 -0.00001 0.00000 -0.00001 2.57827 R12 2.04044 0.00000 -0.00003 0.00000 -0.00003 2.04041 R13 2.04345 0.00000 -0.00000 0.00000 -0.00000 2.04345 R14 2.51204 -0.00001 0.00007 0.00000 0.00007 2.51211 R15 2.27514 -0.00001 -0.00011 0.00000 -0.00011 2.27503 R16 1.83883 -0.00000 -0.00002 0.00000 -0.00002 1.83880 R17 2.28954 -0.00001 -0.00021 0.00000 -0.00021 2.28933 R18 2.28948 -0.00001 -0.00020 0.00000 -0.00020 2.28928 A1 2.06038 -0.00000 0.00018 0.00000 0.00018 2.06057 A2 1.78279 0.00000 0.00034 0.00000 0.00034 1.78314 A3 2.00218 0.00001 -0.00040 0.00000 -0.00040 2.00178 A4 1.78159 0.00000 0.00014 0.00000 0.00014 1.78173 A5 2.00215 -0.00001 0.00000 0.00000 0.00000 2.00216 A6 1.77337 -0.00000 -0.00019 0.00000 -0.00019 1.77318 A7 2.08266 -0.00000 -0.00001 0.00000 -0.00001 2.08265 A8 2.06771 -0.00000 -0.00002 0.00000 -0.00002 2.06769 A9 2.13033 0.00000 0.00005 0.00000 0.00005 2.13038 A10 2.09076 -0.00000 -0.00007 0.00000 -0.00007 2.09069 A11 2.11256 0.00000 0.00012 0.00000 0.00012 2.11269 A12 2.07925 -0.00000 -0.00005 0.00000 -0.00005 2.07920 A13 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A14 2.03733 -0.00000 -0.00005 0.00000 -0.00005 2.03728 A15 2.10763 0.00000 0.00011 0.00000 0.00011 2.10774 A16 2.08703 0.00000 0.00005 0.00000 0.00005 2.08708 A17 2.09411 -0.00000 -0.00002 0.00000 -0.00002 2.09409 A18 2.10137 0.00000 -0.00003 0.00000 -0.00003 2.10134 A19 2.08501 0.00000 -0.00006 0.00000 -0.00006 2.08495 A20 2.06777 -0.00000 0.00007 0.00000 0.00007 2.06785 A21 2.12793 0.00000 0.00002 0.00000 0.00002 2.12795 A22 1.95747 -0.00000 -0.00003 0.00000 -0.00003 1.95743 A23 2.13005 0.00000 0.00012 0.00000 0.00012 2.13017 A24 2.19567 0.00000 -0.00009 0.00000 -0.00009 2.19558 A25 1.90842 0.00000 0.00010 0.00000 0.00010 1.90852 A26 2.03201 -0.00001 0.00001 0.00000 0.00001 2.03202 A27 2.03114 0.00001 -0.00011 0.00000 -0.00011 2.03104 A28 2.21960 -0.00000 0.00010 0.00000 0.00010 2.21970 D1 -0.22477 -0.00000 0.00028 0.00000 0.00028 -0.22449 D2 2.99101 -0.00000 -0.00010 0.00000 -0.00010 2.99090 D3 1.71129 0.00000 0.00076 0.00000 0.00076 1.71205 D4 -1.35612 0.00000 0.00037 0.00000 0.00037 -1.35574 D5 -2.66943 0.00000 0.00058 0.00000 0.00058 -2.66885 D6 0.54635 0.00000 0.00019 0.00000 0.00019 0.54654 D7 0.22674 0.00000 -0.00059 0.00000 -0.00059 0.22615 D8 -2.98885 0.00000 -0.00014 0.00000 -0.00014 -2.98898 D9 -1.71000 -0.00000 -0.00118 0.00000 -0.00118 -1.71118 D10 1.35760 -0.00000 -0.00073 0.00000 -0.00073 1.35688 D11 2.67140 0.00000 -0.00104 0.00000 -0.00104 2.67036 D12 -0.54418 0.00000 -0.00058 0.00000 -0.00058 -0.54476 D13 2.81805 -0.00000 -0.00188 0.00000 -0.00188 2.81616 D14 -0.35265 -0.00000 -0.00196 0.00000 -0.00196 -0.35460 D15 0.34978 -0.00000 -0.00168 0.00000 -0.00168 0.34810 D16 -2.82091 -0.00000 -0.00175 0.00000 -0.00175 -2.82266 D17 -1.55697 0.00000 -0.00174 0.00000 -0.00174 -1.55871 D18 1.55552 0.00000 -0.00181 0.00000 -0.00181 1.55371 D19 0.10875 0.00000 0.00034 0.00000 0.00034 0.10909 D20 -3.07061 0.00000 0.00033 0.00000 0.00033 -3.07028 D21 -3.10980 0.00000 0.00074 0.00000 0.00074 -3.10906 D22 -0.00598 0.00000 0.00073 0.00000 0.00073 -0.00524 D23 0.01127 0.00000 -0.00076 0.00000 -0.00076 0.01051 D24 3.11896 0.00000 0.00120 0.00000 0.00120 3.12016 D25 -3.09328 0.00000 -0.00075 0.00000 -0.00075 -3.09403 D26 0.01441 0.00000 0.00121 0.00000 0.00121 0.01562 D27 -0.00957 -0.00000 0.00045 0.00000 0.00045 -0.00912 D28 3.09284 -0.00000 0.00031 0.00000 0.00031 3.09315 D29 -3.11593 -0.00000 -0.00158 0.00000 -0.00158 -3.11751 D30 -0.01352 -0.00000 -0.00172 0.00000 -0.00172 -0.01525 D31 3.09565 -0.00000 0.02191 0.00000 0.02191 3.11756 D32 -0.04460 -0.00000 0.02275 0.00000 0.02275 -0.02185 D33 -0.07922 -0.00000 0.02383 0.00000 0.02383 -0.05538 D34 3.06372 0.00000 0.02467 0.00000 0.02467 3.08839 D35 -0.11217 0.00000 0.00024 0.00000 0.00024 -0.11193 D36 3.10605 0.00000 -0.00023 0.00000 -0.00023 3.10582 D37 3.06877 -0.00000 0.00038 0.00000 0.00038 3.06916 D38 0.00381 0.00000 -0.00009 0.00000 -0.00009 0.00372 D39 -3.13909 0.00000 0.00152 0.00000 0.00152 -3.13758 D40 0.00109 0.00000 0.00064 0.00000 0.00064 0.00173 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.050810 0.001800 NO RMS Displacement 0.008176 0.001200 NO Predicted change in Energy=-1.019935D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006029 0.067818 0.006644 2 6 0 -0.005402 0.072831 1.472212 3 6 0 1.177275 0.038392 2.149263 4 6 0 2.390788 0.131667 1.442176 5 6 0 2.441276 0.273885 0.041687 6 6 0 1.280087 0.314182 -0.673503 7 1 0 1.273477 0.454826 -1.745643 8 1 0 3.393198 0.386758 -0.455243 9 6 0 3.662601 0.114983 2.265950 10 8 0 4.752231 0.178122 1.507075 11 1 0 5.542129 0.161088 2.075058 12 8 0 3.644425 0.048825 3.467885 13 1 0 1.200417 -0.024889 3.227686 14 1 0 -0.959002 0.033832 1.980352 15 1 0 -0.179619 -1.011119 -0.227045 16 7 0 -1.219885 0.743946 -0.651543 17 8 0 -1.096353 1.072919 -1.810918 18 8 0 -2.207785 0.857431 0.040372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465621 0.000000 3 C 2.442028 1.363199 0.000000 4 C 2.784224 2.397100 1.407581 0.000000 5 C 2.444201 2.841313 2.468812 1.408596 0.000000 6 C 1.465101 2.512932 2.838070 2.396469 1.364360 7 H 2.196977 3.483682 3.918286 3.393376 2.142671 8 H 3.433362 3.919709 3.437314 2.161040 1.079739 9 C 4.298512 3.753138 2.489242 1.515385 2.542485 10 O 4.978945 4.758926 3.634864 2.362792 2.738074 11 H 5.910621 5.580888 4.367208 3.214398 3.709799 12 O 5.021800 4.159871 2.797445 2.383688 3.638277 13 H 3.436607 2.131956 1.080525 2.151636 3.432140 14 H 2.197263 1.081240 2.142949 3.394156 3.921471 15 H 1.119456 2.023060 2.930780 3.270970 2.931304 16 N 1.547004 2.536868 3.753491 4.218471 3.755745 17 O 2.351384 3.601291 4.682165 4.860939 4.072520 18 O 2.350659 2.741579 4.071472 4.861961 4.685541 6 7 8 9 10 6 C 0.000000 7 H 1.081345 0.000000 8 H 2.125592 2.482535 0.000000 9 C 3.788989 4.681483 2.747968 0.000000 10 O 4.102343 4.770584 2.396078 1.329350 0.000000 11 H 5.073759 5.736325 3.327349 1.889759 0.973054 12 O 4.776150 5.741699 3.945662 1.203892 2.255821 13 H 3.916707 4.996945 4.306008 2.647046 3.951848 14 H 3.483542 4.363970 4.999833 4.631130 5.732625 15 H 2.021507 2.562542 3.843326 4.716543 5.361400 16 N 2.536738 2.738156 4.631053 5.722414 6.375418 17 O 2.741690 2.449978 4.739698 6.339253 6.783486 18 O 3.601388 3.933335 5.642533 6.321856 7.145244 11 12 13 14 15 11 H 0.000000 12 O 2.356661 0.000000 13 H 4.495954 2.456889 0.000000 14 H 6.503066 4.837821 2.494469 0.000000 15 H 6.277909 5.422112 3.848676 2.563584 0.000000 16 N 7.314294 6.412050 4.636527 2.738465 2.083892 17 O 7.746076 7.168648 5.645163 3.933484 2.773495 18 O 8.042761 6.830085 4.749032 2.449755 2.770641 16 17 18 16 N 0.000000 17 O 1.211460 0.000000 18 O 1.211434 2.170021 0.000000 Stoichiometry C7H6NO4(1+) Framework group C1[X(C7H6NO4)] Deg. of freedom 48 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 -1.413039 -0.004232 0.413120 2 6 0 -0.701790 1.261970 0.215881 3 6 0 0.657053 1.254602 0.107244 4 6 0 1.347571 0.029241 0.052819 5 6 0 0.686652 -1.213997 0.093927 6 6 0 -0.673019 -1.250752 0.200805 7 1 0 -1.221425 -2.182714 0.202869 8 1 0 1.252579 -2.129166 0.004321 9 6 0 2.853810 0.101792 -0.096748 10 8 0 3.414957 -1.103255 -0.108894 11 1 0 4.378902 -1.009101 -0.202593 12 8 0 3.436891 1.151054 -0.188522 13 1 0 1.214712 2.176616 0.026993 14 1 0 -1.271403 2.180879 0.230933 15 1 0 -1.575210 -0.013681 1.520727 16 7 0 -2.867333 -0.017547 -0.114207 17 8 0 -3.366027 -1.107018 -0.293071 18 8 0 -3.392103 1.062751 -0.272774 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7725160 0.4772375 0.4134294 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 384 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 552 primitive gaussians, 384 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 666.4550776788 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.413039 -0.004232 0.413120 2 C 2 1.9255 1.100 -0.701790 1.261970 0.215881 3 C 3 1.9255 1.100 0.657053 1.254602 0.107244 4 C 4 1.9255 1.100 1.347571 0.029241 0.052819 5 C 5 1.9255 1.100 0.686652 -1.213997 0.093927 6 C 6 1.9255 1.100 -0.673019 -1.250752 0.200805 7 H 7 1.4430 1.100 -1.221425 -2.182714 0.202869 8 H 8 1.4430 1.100 1.252579 -2.129166 0.004321 9 C 9 1.9255 1.100 2.853810 0.101792 -0.096748 10 O 10 1.7500 1.100 3.414957 -1.103255 -0.108894 11 H 11 1.4430 1.100 4.378902 -1.009101 -0.202593 12 O 12 1.7500 1.100 3.436891 1.151054 -0.188522 13 H 13 1.4430 1.100 1.214712 2.176616 0.026993 14 H 14 1.4430 1.100 -1.271403 2.180879 0.230933 15 H 15 1.4430 1.100 -1.575210 -0.013681 1.520727 16 N 16 1.8300 1.100 -2.867333 -0.017547 -0.114207 17 O 17 1.7500 1.100 -3.366027 -1.107018 -0.293071 18 O 18 1.7500 1.100 -3.392103 1.062751 -0.272774 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.90D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262261/Gau-18334.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000312 0.000008 0.000070 Ang= 0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. Inv3: Mode=1 IEnd= 7853772. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 1.51D-15 for 679 185. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 1131 409. Error on total polarization charges = 0.00875 SCF Done: E(RB3LYP) = -625.873232554 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0037 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000139655 0.000000761 -0.000078226 2 6 0.000018324 0.000025424 0.000038593 3 6 0.000014023 -0.000000380 0.000007411 4 6 -0.000001064 0.000004956 0.000038695 5 6 0.000016313 0.000008959 -0.000014511 6 6 0.000028645 0.000010161 0.000004029 7 1 -0.000001952 -0.000030567 -0.000007137 8 1 0.000001387 -0.000022459 -0.000007893 9 6 0.000028401 0.000011742 -0.000105702 10 8 -0.000014169 -0.000012212 0.000003754 11 1 0.000001652 0.000011596 0.000001133 12 8 -0.000014850 0.000044931 0.000069837 13 1 0.000000975 0.000024577 0.000009910 14 1 0.000001472 0.000008452 0.000006511 15 1 0.000003508 0.000017498 0.000023547 16 7 0.000134665 -0.000108824 0.000057204 17 8 0.000017750 -0.000001275 -0.000110424 18 8 -0.000095425 0.000006660 0.000063270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139655 RMS 0.000045799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117147 RMS 0.000024215 Search for a local minimum. Step number 16 out of a maximum of 96 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.86D-06 DEPred=-1.02D-06 R= 1.83D+00 TightC=F SS= 1.41D+00 RLast= 4.71D-02 DXNew= 8.4090D-02 1.4117D-01 Trust test= 1.83D+00 RLast= 4.71D-02 DXMaxT set to 8.41D-02 ITU= 1 -1 -1 1 -1 -1 0 1 1 1 -1 1 1 -1 1 0 Eigenvalues --- 0.00082 0.00247 0.00856 0.01656 0.01700 Eigenvalues --- 0.01879 0.02052 0.02165 0.02272 0.02488 Eigenvalues --- 0.02603 0.03007 0.05216 0.06852 0.07325 Eigenvalues --- 0.07859 0.14288 0.15746 0.15948 0.15990 Eigenvalues --- 0.16024 0.16982 0.20363 0.21559 0.22107 Eigenvalues --- 0.23246 0.24447 0.24887 0.25727 0.27426 Eigenvalues --- 0.30147 0.31808 0.33432 0.35364 0.35594 Eigenvalues --- 0.35667 0.35817 0.35918 0.36354 0.40778 Eigenvalues --- 0.42954 0.49089 0.52613 0.53320 0.57534 Eigenvalues --- 0.90444 1.03030 1.05023 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.04890731D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.01290 0.79042 0.22248 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00821010 RMS(Int)= 0.00006912 Iteration 2 RMS(Cart)= 0.00008177 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76962 0.00005 0.00016 0.00003 0.00019 2.76981 R2 2.76864 0.00004 0.00021 0.00004 0.00024 2.76888 R3 2.11546 -0.00003 -0.00002 -0.00002 -0.00004 2.11542 R4 2.92341 -0.00008 -0.00078 0.00001 -0.00077 2.92264 R5 2.57607 0.00001 0.00002 -0.00003 -0.00000 2.57607 R6 2.04325 0.00000 0.00000 0.00000 0.00001 2.04325 R7 2.65994 -0.00000 -0.00004 0.00002 -0.00002 2.65992 R8 2.04190 0.00001 0.00002 0.00000 0.00002 2.04192 R9 2.66186 0.00002 0.00005 0.00002 0.00007 2.66193 R10 2.86366 -0.00002 -0.00015 0.00003 -0.00012 2.86355 R11 2.57827 0.00001 0.00002 -0.00004 -0.00001 2.57825 R12 2.04041 0.00000 0.00002 0.00001 0.00003 2.04044 R13 2.04345 0.00000 0.00000 0.00000 0.00001 2.04345 R14 2.51211 -0.00002 -0.00006 -0.00003 -0.00009 2.51201 R15 2.27503 0.00007 0.00012 -0.00002 0.00010 2.27512 R16 1.83880 0.00000 0.00002 0.00000 0.00002 1.83883 R17 2.28933 0.00011 0.00021 -0.00002 0.00019 2.28952 R18 2.28928 0.00012 0.00021 -0.00002 0.00019 2.28947 A1 2.06057 -0.00003 -0.00017 -0.00003 -0.00020 2.06037 A2 1.78314 0.00000 -0.00036 0.00004 -0.00032 1.78282 A3 2.00178 0.00003 0.00041 0.00001 0.00042 2.00220 A4 1.78173 0.00001 -0.00016 0.00004 -0.00012 1.78161 A5 2.00216 0.00000 -0.00001 -0.00003 -0.00004 2.00212 A6 1.77318 -0.00001 0.00020 -0.00000 0.00019 1.77337 A7 2.08265 0.00001 -0.00000 0.00002 0.00001 2.08266 A8 2.06769 -0.00000 0.00004 -0.00004 -0.00000 2.06769 A9 2.13038 -0.00001 -0.00006 0.00002 -0.00004 2.13034 A10 2.09069 0.00000 0.00007 0.00000 0.00007 2.09076 A11 2.11269 -0.00000 -0.00014 0.00003 -0.00010 2.11259 A12 2.07920 0.00000 0.00007 -0.00004 0.00003 2.07923 A13 2.13772 0.00000 0.00001 -0.00001 -0.00001 2.13771 A14 2.03728 -0.00000 0.00006 -0.00000 0.00005 2.03733 A15 2.10774 -0.00000 -0.00012 0.00002 -0.00010 2.10763 A16 2.08708 -0.00000 -0.00005 0.00001 -0.00004 2.08704 A17 2.09409 0.00000 0.00004 -0.00004 -0.00001 2.09408 A18 2.10134 -0.00000 0.00002 0.00003 0.00006 2.10139 A19 2.08495 0.00001 0.00005 0.00001 0.00007 2.08501 A20 2.06785 -0.00001 -0.00006 -0.00005 -0.00010 2.06774 A21 2.12795 -0.00001 -0.00003 0.00004 0.00001 2.12796 A22 1.95743 0.00002 0.00003 -0.00002 0.00002 1.95745 A23 2.13017 -0.00003 -0.00011 -0.00002 -0.00013 2.13004 A24 2.19558 0.00001 0.00008 0.00004 0.00012 2.19569 A25 1.90852 -0.00001 -0.00012 0.00005 -0.00007 1.90845 A26 2.03202 -0.00001 -0.00002 -0.00001 -0.00003 2.03199 A27 2.03104 0.00001 0.00012 0.00003 0.00014 2.03118 A28 2.21970 0.00001 -0.00010 -0.00001 -0.00011 2.21959 D1 -0.22449 -0.00000 -0.00029 -0.00003 -0.00032 -0.22481 D2 2.99090 0.00001 0.00012 -0.00004 0.00008 2.99098 D3 1.71205 -0.00001 -0.00080 0.00003 -0.00076 1.71129 D4 -1.35574 0.00000 -0.00039 0.00003 -0.00036 -1.35610 D5 -2.66885 -0.00001 -0.00061 0.00005 -0.00056 -2.66941 D6 0.54654 -0.00000 -0.00020 0.00005 -0.00016 0.54639 D7 0.22615 0.00000 0.00060 0.00002 0.00062 0.22676 D8 -2.98898 -0.00001 0.00012 0.00005 0.00017 -2.98881 D9 -1.71118 0.00001 0.00121 -0.00004 0.00117 -1.71001 D10 1.35688 0.00000 0.00073 -0.00001 0.00072 1.35760 D11 2.67036 0.00002 0.00108 -0.00005 0.00103 2.67139 D12 -0.54476 0.00001 0.00060 -0.00002 0.00058 -0.54418 D13 2.81616 -0.00000 0.00182 -0.00010 0.00172 2.81788 D14 -0.35460 -0.00000 0.00190 -0.00012 0.00177 -0.35283 D15 0.34810 0.00000 0.00158 -0.00001 0.00157 0.34967 D16 -2.82266 0.00000 0.00166 -0.00004 0.00162 -2.82104 D17 -1.55871 0.00000 0.00167 -0.00005 0.00161 -1.55710 D18 1.55371 0.00000 0.00175 -0.00008 0.00167 1.55537 D19 0.10909 0.00000 -0.00033 -0.00002 -0.00035 0.10875 D20 -3.07028 0.00001 -0.00032 -0.00000 -0.00032 -3.07060 D21 -3.10906 -0.00001 -0.00075 -0.00001 -0.00076 -3.10982 D22 -0.00524 -0.00000 -0.00074 0.00000 -0.00074 -0.00598 D23 0.01051 0.00000 0.00073 0.00008 0.00081 0.01132 D24 3.12016 0.00001 -0.00123 0.00008 -0.00115 3.11901 D25 -3.09403 -0.00000 0.00073 0.00007 0.00079 -3.09324 D26 0.01562 0.00000 -0.00123 0.00006 -0.00117 0.01445 D27 -0.00912 -0.00000 -0.00043 -0.00009 -0.00052 -0.00964 D28 3.09315 0.00000 -0.00028 -0.00008 -0.00037 3.09278 D29 -3.11751 -0.00001 0.00161 -0.00009 0.00152 -3.11599 D30 -0.01525 0.00000 0.00175 -0.00008 0.00167 -0.01358 D31 3.11756 -0.00002 -0.02198 -0.00002 -0.02199 3.09557 D32 -0.02185 -0.00002 -0.02282 -0.00000 -0.02283 -0.04467 D33 -0.05538 -0.00002 -0.02390 -0.00002 -0.02392 -0.07930 D34 3.08839 -0.00002 -0.02474 -0.00001 -0.02475 3.06364 D35 -0.11193 -0.00000 -0.00025 0.00004 -0.00022 -0.11215 D36 3.10582 0.00001 0.00024 0.00001 0.00025 3.10607 D37 3.06916 -0.00001 -0.00040 0.00003 -0.00037 3.06878 D38 0.00372 0.00000 0.00010 0.00000 0.00010 0.00382 D39 -3.13758 0.00000 -0.00152 0.00000 -0.00152 -3.13910 D40 0.00173 -0.00000 -0.00064 -0.00001 -0.00065 0.00108 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.050910 0.001800 NO RMS Displacement 0.008211 0.001200 NO Predicted change in Energy=-1.024633D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006262 0.067982 0.006273 2 6 0 -0.005267 0.070496 1.471946 3 6 0 1.177422 0.037080 2.149026 4 6 0 2.390861 0.133346 1.442237 5 6 0 2.441268 0.278561 0.042015 6 6 0 1.280071 0.318287 -0.673180 7 1 0 1.273298 0.460914 -1.745061 8 1 0 3.393076 0.394000 -0.454576 9 6 0 3.662528 0.119181 2.266171 10 8 0 4.752574 0.158011 1.506349 11 1 0 5.542304 0.144954 2.074690 12 8 0 3.643726 0.075765 3.469185 13 1 0 1.200491 -0.027683 3.227374 14 1 0 -0.958810 0.028511 1.979963 15 1 0 -0.176583 -1.011089 -0.228889 16 7 0 -1.220660 0.741981 -0.651260 17 8 0 -1.098007 1.071314 -1.810734 18 8 0 -2.208670 0.853884 0.040934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465721 0.000000 3 C 2.442122 1.363197 0.000000 4 C 2.784345 2.397136 1.407570 0.000000 5 C 2.444356 2.841395 2.468828 1.408633 0.000000 6 C 1.465230 2.512979 2.838038 2.396465 1.364354 7 H 2.197031 3.483718 3.918257 3.393393 2.142673 8 H 3.433538 3.919806 3.437333 2.161082 1.079754 9 C 4.298609 3.753116 2.489220 1.515323 2.542390 10 O 4.978535 4.758770 3.634470 2.362712 2.738784 11 H 5.910333 5.580716 4.366848 3.214300 3.710262 12 O 5.022247 4.159825 2.797673 2.383591 3.637654 13 H 3.436688 2.131904 1.080537 2.151656 3.432174 14 H 2.197356 1.081244 2.142928 3.394177 3.921568 15 H 1.119433 2.022874 2.930267 3.270193 2.930824 16 N 1.546596 2.536943 3.753569 4.218560 3.755676 17 O 2.351085 3.601626 4.682618 4.861461 4.072788 18 O 2.350482 2.741620 4.071466 4.861945 4.685395 6 7 8 9 10 6 C 0.000000 7 H 1.081349 0.000000 8 H 2.125632 2.482597 0.000000 9 C 3.788869 4.681365 2.747835 0.000000 10 O 4.102964 4.771664 2.397738 1.329300 0.000000 11 H 5.074196 5.737137 3.328422 1.889680 0.973065 12 O 4.775445 5.740699 3.944616 1.203944 2.255889 13 H 3.916675 4.996912 4.306042 2.647093 3.951417 14 H 3.483637 4.364067 4.999948 4.631080 5.732450 15 H 2.021504 2.562757 3.842874 4.716101 5.354852 16 N 2.536464 2.737741 4.631019 5.722308 6.377759 17 O 2.741593 2.449487 4.740015 6.339590 6.787227 18 O 3.601130 3.932977 5.642392 6.321585 7.147769 11 12 13 14 15 11 H 0.000000 12 O 2.356693 0.000000 13 H 4.495533 2.457350 0.000000 14 H 6.502847 4.837702 2.494349 0.000000 15 H 6.272845 5.426948 3.848269 2.563527 0.000000 16 N 7.316073 6.409693 4.636610 2.738784 2.083686 17 O 7.749090 7.166080 5.645655 3.933980 2.772663 18 O 8.044647 6.827072 4.748993 2.450147 2.771337 16 17 18 16 N 0.000000 17 O 1.211563 0.000000 18 O 1.211536 2.170144 0.000000 Stoichiometry C7H6NO4(1+) Framework group C1[X(C7H6NO4)] Deg. of freedom 48 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 -1.413109 -0.006541 0.412594 2 6 0 -0.701763 1.260821 0.222546 3 6 0 0.657077 1.254032 0.113853 4 6 0 1.347671 0.029037 0.052859 5 6 0 0.686740 -1.214465 0.086356 6 6 0 -0.672951 -1.251815 0.192691 7 1 0 -1.221377 -2.183767 0.189270 8 1 0 1.252729 -2.129087 -0.008462 9 6 0 2.853692 0.102396 -0.097882 10 8 0 3.417535 -1.101369 -0.089444 11 1 0 4.381144 -1.006656 -0.186107 12 8 0 3.434232 1.151321 -0.208385 13 1 0 1.214651 2.176530 0.038552 14 1 0 -1.271286 2.179681 0.243211 15 1 0 -1.574370 -0.022367 1.520237 16 7 0 -2.867345 -0.017159 -0.113758 17 8 0 -3.366519 -1.105812 -0.296906 18 8 0 -3.392025 1.063984 -0.267577 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7728967 0.4771961 0.4134359 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 384 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 552 primitive gaussians, 384 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 666.4505052158 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.413109 -0.006541 0.412594 2 C 2 1.9255 1.100 -0.701763 1.260821 0.222546 3 C 3 1.9255 1.100 0.657077 1.254032 0.113853 4 C 4 1.9255 1.100 1.347671 0.029037 0.052859 5 C 5 1.9255 1.100 0.686740 -1.214465 0.086356 6 C 6 1.9255 1.100 -0.672951 -1.251815 0.192691 7 H 7 1.4430 1.100 -1.221377 -2.183767 0.189270 8 H 8 1.4430 1.100 1.252729 -2.129087 -0.008462 9 C 9 1.9255 1.100 2.853692 0.102396 -0.097882 10 O 10 1.7500 1.100 3.417535 -1.101369 -0.089444 11 H 11 1.4430 1.100 4.381144 -1.006656 -0.186107 12 O 12 1.7500 1.100 3.434232 1.151321 -0.208385 13 H 13 1.4430 1.100 1.214651 2.176530 0.038552 14 H 14 1.4430 1.100 -1.271286 2.179681 0.243211 15 H 15 1.4430 1.100 -1.574370 -0.022367 1.520237 16 N 16 1.8300 1.100 -2.867345 -0.017159 -0.113758 17 O 17 1.7500 1.100 -3.366519 -1.105812 -0.296906 18 O 18 1.7500 1.100 -3.392025 1.063984 -0.267577 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.90D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262261/Gau-18334.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000308 -0.000008 -0.000072 Ang= -0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. Inv3: Mode=1 IEnd= 7844067. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1152. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1186 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1152. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1297 1125. Error on total polarization charges = 0.00875 SCF Done: E(RB3LYP) = -625.873230700 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0037 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000000641 -0.000011362 0.000005040 2 6 -0.000000933 0.000011727 0.000003971 3 6 0.000003455 0.000017234 0.000003483 4 6 -0.000002349 0.000007196 -0.000003392 5 6 0.000000510 -0.000010621 -0.000002386 6 6 -0.000002067 -0.000015980 -0.000001597 7 1 -0.000003894 -0.000031602 -0.000001976 8 1 -0.000002339 -0.000018156 -0.000005210 9 6 0.000003522 0.000014719 -0.000003352 10 8 0.000001038 0.000004219 -0.000004362 11 1 0.000001594 0.000009998 -0.000006643 12 8 0.000004904 0.000029822 -0.000000766 13 1 0.000003889 0.000030380 0.000003046 14 1 0.000001880 0.000017770 0.000006186 15 1 -0.000004031 -0.000008362 0.000018005 16 7 -0.000002294 -0.000014603 -0.000001531 17 8 -0.000003915 -0.000027826 -0.000008115 18 8 0.000000388 -0.000004551 -0.000000400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031602 RMS 0.000011065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002866 RMS 0.000000780 Search for a local minimum. Step number 17 out of a maximum of 96 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 16 17 DE= 1.85D-06 DEPred=-1.02D-06 R=-1.81D+00 Trust test=-1.81D+00 RLast= 4.72D-02 DXMaxT set to 5.00D-02 ITU= -1 1 -1 -1 1 -1 -1 0 1 1 1 -1 1 1 -1 1 0 Eigenvalues --- 0.00082 0.00245 0.00865 0.01659 0.01701 Eigenvalues --- 0.01850 0.02052 0.02157 0.02272 0.02516 Eigenvalues --- 0.02606 0.02983 0.05322 0.06843 0.07306 Eigenvalues --- 0.07904 0.14223 0.15742 0.15947 0.15988 Eigenvalues --- 0.16021 0.17006 0.20448 0.21543 0.22071 Eigenvalues --- 0.23386 0.24371 0.24844 0.25758 0.27249 Eigenvalues --- 0.29967 0.31615 0.33381 0.35459 0.35596 Eigenvalues --- 0.35661 0.35810 0.35899 0.36326 0.40984 Eigenvalues --- 0.42952 0.49073 0.52462 0.52912 0.57448 Eigenvalues --- 0.90488 1.03020 1.04978 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.83425167D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.15894 0.00000 0.00000 0.00000 0.84106 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006295 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76981 -0.00000 -0.00018 0.00018 0.00000 2.76981 R2 2.76888 0.00000 -0.00024 0.00024 0.00000 2.76889 R3 2.11542 -0.00000 0.00004 -0.00005 -0.00001 2.11541 R4 2.92264 0.00000 0.00077 -0.00076 0.00001 2.92265 R5 2.57607 0.00000 0.00000 -0.00000 -0.00000 2.57607 R6 2.04325 -0.00000 -0.00001 0.00001 -0.00000 2.04325 R7 2.65992 -0.00000 0.00002 -0.00002 -0.00000 2.65992 R8 2.04192 -0.00000 -0.00002 0.00002 -0.00000 2.04192 R9 2.66193 -0.00000 -0.00007 0.00007 -0.00000 2.66193 R10 2.86355 0.00000 0.00012 -0.00012 0.00000 2.86355 R11 2.57825 -0.00000 0.00001 -0.00001 -0.00000 2.57825 R12 2.04044 -0.00000 -0.00003 0.00003 -0.00000 2.04044 R13 2.04345 -0.00000 -0.00001 0.00001 -0.00000 2.04345 R14 2.51201 -0.00000 0.00009 -0.00009 -0.00000 2.51201 R15 2.27512 0.00000 -0.00010 0.00010 0.00000 2.27512 R16 1.83883 -0.00000 -0.00002 0.00002 -0.00000 1.83883 R17 2.28952 0.00000 -0.00020 0.00020 0.00000 2.28952 R18 2.28947 0.00000 -0.00019 0.00019 -0.00000 2.28947 A1 2.06037 0.00000 0.00020 -0.00019 0.00000 2.06037 A2 1.78282 0.00000 0.00032 -0.00032 0.00001 1.78282 A3 2.00220 -0.00000 -0.00041 0.00040 -0.00002 2.00219 A4 1.78161 0.00000 0.00012 -0.00011 0.00001 1.78162 A5 2.00212 0.00000 0.00004 -0.00003 0.00000 2.00212 A6 1.77337 -0.00000 -0.00019 0.00019 -0.00001 1.77337 A7 2.08266 -0.00000 -0.00001 0.00001 -0.00000 2.08266 A8 2.06769 0.00000 -0.00000 0.00000 -0.00000 2.06769 A9 2.13034 0.00000 0.00004 -0.00004 0.00000 2.13035 A10 2.09076 -0.00000 -0.00007 0.00006 -0.00000 2.09076 A11 2.11259 0.00000 0.00010 -0.00010 0.00000 2.11259 A12 2.07923 0.00000 -0.00004 0.00004 0.00000 2.07923 A13 2.13771 0.00000 0.00001 -0.00000 0.00001 2.13772 A14 2.03733 -0.00000 -0.00005 0.00005 -0.00000 2.03733 A15 2.10763 -0.00000 0.00010 -0.00011 -0.00001 2.10763 A16 2.08704 -0.00000 0.00004 -0.00005 -0.00000 2.08704 A17 2.09408 0.00000 0.00000 -0.00000 -0.00000 2.09408 A18 2.10139 0.00000 -0.00005 0.00006 0.00001 2.10140 A19 2.08501 -0.00000 -0.00007 0.00006 -0.00000 2.08501 A20 2.06774 0.00000 0.00010 -0.00010 0.00000 2.06774 A21 2.12796 0.00000 -0.00000 0.00000 0.00000 2.12796 A22 1.95745 -0.00000 -0.00002 0.00001 -0.00000 1.95745 A23 2.13004 0.00000 0.00013 -0.00013 -0.00000 2.13004 A24 2.19569 -0.00000 -0.00011 0.00012 0.00000 2.19570 A25 1.90845 -0.00000 0.00007 -0.00007 0.00000 1.90845 A26 2.03199 0.00000 0.00003 -0.00002 0.00001 2.03200 A27 2.03118 -0.00000 -0.00014 0.00013 -0.00001 2.03117 A28 2.21959 0.00000 0.00011 -0.00011 0.00000 2.21959 D1 -0.22481 -0.00000 0.00032 -0.00032 -0.00001 -0.22482 D2 2.99098 -0.00000 -0.00008 0.00008 -0.00000 2.99098 D3 1.71129 0.00000 0.00076 -0.00074 0.00002 1.71130 D4 -1.35610 0.00000 0.00036 -0.00034 0.00002 -1.35608 D5 -2.66941 -0.00000 0.00056 -0.00055 0.00001 -2.66940 D6 0.54639 -0.00000 0.00016 -0.00015 0.00001 0.54640 D7 0.22676 0.00000 -0.00061 0.00062 0.00000 0.22677 D8 -2.98881 0.00000 -0.00016 0.00016 -0.00001 -2.98882 D9 -1.71001 -0.00000 -0.00117 0.00115 -0.00002 -1.71003 D10 1.35760 -0.00000 -0.00072 0.00069 -0.00003 1.35757 D11 2.67139 -0.00000 -0.00103 0.00101 -0.00002 2.67137 D12 -0.54418 -0.00000 -0.00058 0.00055 -0.00003 -0.54421 D13 2.81788 0.00000 -0.00174 0.00182 0.00008 2.81796 D14 -0.35283 0.00000 -0.00180 0.00188 0.00008 -0.35275 D15 0.34967 0.00000 -0.00158 0.00167 0.00009 0.34976 D16 -2.82104 0.00000 -0.00164 0.00173 0.00009 -2.82095 D17 -1.55710 -0.00000 -0.00163 0.00170 0.00008 -1.55702 D18 1.55537 -0.00000 -0.00168 0.00176 0.00008 1.55545 D19 0.10875 -0.00000 0.00035 -0.00034 0.00000 0.10875 D20 -3.07060 0.00000 0.00032 -0.00032 0.00001 -3.07060 D21 -3.10982 -0.00000 0.00075 -0.00076 -0.00000 -3.10982 D22 -0.00598 -0.00000 0.00073 -0.00073 0.00000 -0.00598 D23 0.01132 0.00000 -0.00080 0.00081 0.00001 0.01133 D24 3.11901 0.00000 0.00116 -0.00112 0.00003 3.11904 D25 -3.09324 0.00000 -0.00078 0.00079 0.00000 -3.09323 D26 0.01445 0.00000 0.00117 -0.00115 0.00003 0.01448 D27 -0.00964 -0.00000 0.00051 -0.00052 -0.00001 -0.00965 D28 3.09278 -0.00000 0.00036 -0.00035 0.00000 3.09278 D29 -3.11599 -0.00000 -0.00153 0.00149 -0.00004 -3.11603 D30 -0.01358 -0.00000 -0.00168 0.00165 -0.00002 -0.01360 D31 3.09557 -0.00000 0.02190 -0.02176 0.00014 3.09572 D32 -0.04467 -0.00000 0.02274 -0.02259 0.00015 -0.04453 D33 -0.07930 0.00000 0.02382 -0.02366 0.00017 -0.07913 D34 3.06364 0.00000 0.02466 -0.02449 0.00017 3.06381 D35 -0.11215 -0.00000 0.00022 -0.00022 0.00001 -0.11214 D36 3.10607 0.00000 -0.00025 0.00026 0.00002 3.10609 D37 3.06878 -0.00000 0.00037 -0.00038 -0.00001 3.06878 D38 0.00382 -0.00000 -0.00010 0.00010 0.00000 0.00382 D39 -3.13910 0.00000 0.00152 -0.00152 -0.00000 -3.13910 D40 0.00108 0.00000 0.00065 -0.00065 -0.00000 0.00108 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000387 0.001800 YES RMS Displacement 0.000063 0.001200 YES Predicted change in Energy=-6.508602D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4657 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4652 -DE/DX = 0.0 ! ! R3 R(1,15) 1.1194 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5466 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3632 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0812 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4076 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0805 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4086 -DE/DX = 0.0 ! ! R10 R(4,9) 1.5153 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3644 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0798 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0813 -DE/DX = 0.0 ! ! R14 R(9,10) 1.3293 -DE/DX = 0.0 ! ! R15 R(9,12) 1.2039 -DE/DX = 0.0 ! ! R16 R(10,11) 0.9731 -DE/DX = 0.0 ! ! R17 R(16,17) 1.2116 -DE/DX = 0.0 ! ! R18 R(16,18) 1.2115 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.0504 -DE/DX = 0.0 ! ! A2 A(2,1,15) 102.1478 -DE/DX = 0.0 ! ! A3 A(2,1,16) 114.7177 -DE/DX = 0.0 ! ! A4 A(6,1,15) 102.0787 -DE/DX = 0.0 ! ! A5 A(6,1,16) 114.7128 -DE/DX = 0.0 ! ! A6 A(15,1,16) 101.6068 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.3276 -DE/DX = 0.0 ! ! A8 A(1,2,14) 118.47 -DE/DX = 0.0 ! ! A9 A(3,2,14) 122.0597 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.7918 -DE/DX = 0.0 ! ! A11 A(2,3,13) 121.0423 -DE/DX = 0.0 ! ! A12 A(4,3,13) 119.1311 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.482 -DE/DX = 0.0 ! ! A14 A(3,4,9) 116.7306 -DE/DX = 0.0 ! ! A15 A(5,4,9) 120.7586 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.5785 -DE/DX = 0.0 ! ! A17 A(4,5,8) 119.9822 -DE/DX = 0.0 ! ! A18 A(6,5,8) 120.4009 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.4624 -DE/DX = 0.0 ! ! A20 A(1,6,7) 118.473 -DE/DX = 0.0 ! ! A21 A(5,6,7) 121.9232 -DE/DX = 0.0 ! ! A22 A(4,9,10) 112.1536 -DE/DX = 0.0 ! ! A23 A(4,9,12) 122.0424 -DE/DX = 0.0 ! ! A24 A(10,9,12) 125.804 -DE/DX = 0.0 ! ! A25 A(9,10,11) 109.3459 -DE/DX = 0.0 ! ! A26 A(1,16,17) 116.4246 -DE/DX = 0.0 ! ! A27 A(1,16,18) 116.378 -DE/DX = 0.0 ! ! A28 A(17,16,18) 127.173 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -12.8808 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) 171.3706 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 98.0495 -DE/DX = 0.0 ! ! D4 D(15,1,2,14) -77.699 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) -152.9457 -DE/DX = 0.0 ! ! D6 D(16,1,2,14) 31.3057 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 12.9927 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) -171.2463 -DE/DX = 0.0 ! ! D9 D(15,1,6,5) -97.9764 -DE/DX = 0.0 ! ! D10 D(15,1,6,7) 77.7846 -DE/DX = 0.0 ! ! D11 D(16,1,6,5) 153.0595 -DE/DX = 0.0 ! ! D12 D(16,1,6,7) -31.1795 -DE/DX = 0.0 ! ! D13 D(2,1,16,17) 161.4528 -DE/DX = 0.0 ! ! D14 D(2,1,16,18) -20.2157 -DE/DX = 0.0 ! ! D15 D(6,1,16,17) 20.0346 -DE/DX = 0.0 ! ! D16 D(6,1,16,18) -161.6339 -DE/DX = 0.0 ! ! D17 D(15,1,16,17) -89.2151 -DE/DX = 0.0 ! ! D18 D(15,1,16,18) 89.1163 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 6.2307 -DE/DX = 0.0 ! ! D20 D(1,2,3,13) -175.9326 -DE/DX = 0.0 ! ! D21 D(14,2,3,4) -178.1794 -DE/DX = 0.0 ! ! D22 D(14,2,3,13) -0.3427 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) 0.6487 -DE/DX = 0.0 ! ! D24 D(2,3,4,9) 178.7062 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -177.2294 -DE/DX = 0.0 ! ! D26 D(13,3,4,9) 0.8281 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) -0.5522 -DE/DX = 0.0 ! ! D28 D(3,4,5,8) 177.2032 -DE/DX = 0.0 ! ! D29 D(9,4,5,6) -178.5333 -DE/DX = 0.0 ! ! D30 D(9,4,5,8) -0.7778 -DE/DX = 0.0 ! ! D31 D(3,4,9,10) 177.3631 -DE/DX = 0.0 ! ! D32 D(3,4,9,12) -2.5596 -DE/DX = 0.0 ! ! D33 D(5,4,9,10) -4.5437 -DE/DX = 0.0 ! ! D34 D(5,4,9,12) 175.5335 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) -6.4257 -DE/DX = 0.0 ! ! D36 D(4,5,6,7) 177.9648 -DE/DX = 0.0 ! ! D37 D(8,5,6,1) 175.8284 -DE/DX = 0.0 ! ! D38 D(8,5,6,7) 0.2189 -DE/DX = 0.0 ! ! D39 D(4,9,10,11) -179.8571 -DE/DX = 0.0 ! ! D40 D(12,9,10,11) 0.0622 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006262 0.067982 0.006273 2 6 0 -0.005267 0.070496 1.471946 3 6 0 1.177422 0.037080 2.149026 4 6 0 2.390861 0.133346 1.442237 5 6 0 2.441268 0.278561 0.042015 6 6 0 1.280071 0.318287 -0.673180 7 1 0 1.273298 0.460914 -1.745061 8 1 0 3.393076 0.394000 -0.454576 9 6 0 3.662528 0.119181 2.266171 10 8 0 4.752574 0.158011 1.506349 11 1 0 5.542304 0.144954 2.074690 12 8 0 3.643726 0.075765 3.469185 13 1 0 1.200491 -0.027683 3.227374 14 1 0 -0.958810 0.028511 1.979963 15 1 0 -0.176583 -1.011089 -0.228889 16 7 0 -1.220660 0.741981 -0.651260 17 8 0 -1.098007 1.071314 -1.810734 18 8 0 -2.208670 0.853884 0.040934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465721 0.000000 3 C 2.442122 1.363197 0.000000 4 C 2.784345 2.397136 1.407570 0.000000 5 C 2.444356 2.841395 2.468828 1.408633 0.000000 6 C 1.465230 2.512979 2.838038 2.396465 1.364354 7 H 2.197031 3.483718 3.918257 3.393393 2.142673 8 H 3.433538 3.919806 3.437333 2.161082 1.079754 9 C 4.298609 3.753116 2.489220 1.515323 2.542390 10 O 4.978535 4.758770 3.634470 2.362712 2.738784 11 H 5.910333 5.580716 4.366848 3.214300 3.710262 12 O 5.022247 4.159825 2.797673 2.383591 3.637654 13 H 3.436688 2.131904 1.080537 2.151656 3.432174 14 H 2.197356 1.081244 2.142928 3.394177 3.921568 15 H 1.119433 2.022874 2.930267 3.270193 2.930824 16 N 1.546596 2.536943 3.753569 4.218560 3.755676 17 O 2.351085 3.601626 4.682618 4.861461 4.072788 18 O 2.350482 2.741620 4.071466 4.861945 4.685395 6 7 8 9 10 6 C 0.000000 7 H 1.081349 0.000000 8 H 2.125632 2.482597 0.000000 9 C 3.788869 4.681365 2.747835 0.000000 10 O 4.102964 4.771664 2.397738 1.329300 0.000000 11 H 5.074196 5.737137 3.328422 1.889680 0.973065 12 O 4.775445 5.740699 3.944616 1.203944 2.255889 13 H 3.916675 4.996912 4.306042 2.647093 3.951417 14 H 3.483637 4.364067 4.999948 4.631080 5.732450 15 H 2.021504 2.562757 3.842874 4.716101 5.354852 16 N 2.536464 2.737741 4.631019 5.722308 6.377759 17 O 2.741593 2.449487 4.740015 6.339590 6.787227 18 O 3.601130 3.932977 5.642392 6.321585 7.147769 11 12 13 14 15 11 H 0.000000 12 O 2.356693 0.000000 13 H 4.495533 2.457350 0.000000 14 H 6.502847 4.837702 2.494349 0.000000 15 H 6.272845 5.426948 3.848269 2.563527 0.000000 16 N 7.316073 6.409693 4.636610 2.738784 2.083686 17 O 7.749090 7.166080 5.645655 3.933980 2.772663 18 O 8.044647 6.827072 4.748993 2.450147 2.771337 16 17 18 16 N 0.000000 17 O 1.211563 0.000000 18 O 1.211536 2.170144 0.000000 Stoichiometry C7H6NO4(1+) Framework group C1[X(C7H6NO4)] Deg. of freedom 48 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 -1.413109 -0.006541 0.412594 2 6 0 -0.701763 1.260821 0.222546 3 6 0 0.657077 1.254032 0.113853 4 6 0 1.347671 0.029037 0.052859 5 6 0 0.686740 -1.214465 0.086356 6 6 0 -0.672951 -1.251815 0.192691 7 1 0 -1.221377 -2.183767 0.189270 8 1 0 1.252729 -2.129087 -0.008462 9 6 0 2.853692 0.102396 -0.097882 10 8 0 3.417535 -1.101369 -0.089444 11 1 0 4.381144 -1.006656 -0.186107 12 8 0 3.434232 1.151321 -0.208385 13 1 0 1.214651 2.176530 0.038552 14 1 0 -1.271286 2.179681 0.243211 15 1 0 -1.574370 -0.022367 1.520237 16 7 0 -2.867345 -0.017159 -0.113758 17 8 0 -3.366519 -1.105812 -0.296906 18 8 0 -3.392025 1.063984 -0.267577 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7728967 0.4771961 0.4134359 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21640 -19.21625 -19.21623 -19.16667 -14.60996 Alpha occ. eigenvalues -- -10.36220 -10.31282 -10.30209 -10.28622 -10.28523 Alpha occ. eigenvalues -- -10.25506 -10.25356 -1.29482 -1.16201 -1.12583 Alpha occ. eigenvalues -- -1.07601 -0.96118 -0.87913 -0.84360 -0.77803 Alpha occ. eigenvalues -- -0.70273 -0.69008 -0.65870 -0.61956 -0.60770 Alpha occ. eigenvalues -- -0.58885 -0.57421 -0.55107 -0.53906 -0.52615 Alpha occ. eigenvalues -- -0.51119 -0.50977 -0.50439 -0.47342 -0.44546 Alpha occ. eigenvalues -- -0.42423 -0.40715 -0.37417 -0.37308 -0.36372 Alpha occ. eigenvalues -- -0.35934 -0.34154 -0.33799 Alpha virt. eigenvalues -- -0.20033 -0.11993 -0.08442 -0.05197 -0.01321 Alpha virt. eigenvalues -- 0.00412 0.01779 0.02054 0.03399 0.03807 Alpha virt. eigenvalues -- 0.04635 0.04885 0.05607 0.06652 0.07378 Alpha virt. eigenvalues -- 0.07719 0.07892 0.09023 0.10751 0.11706 Alpha virt. eigenvalues -- 0.11981 0.12395 0.12551 0.12775 0.13391 Alpha virt. eigenvalues -- 0.13951 0.14267 0.15018 0.15939 0.16420 Alpha virt. eigenvalues -- 0.16738 0.17387 0.17498 0.18456 0.18536 Alpha virt. eigenvalues -- 0.19206 0.19571 0.20084 0.20489 0.21129 Alpha virt. eigenvalues -- 0.21661 0.22614 0.23390 0.23767 0.23874 Alpha virt. eigenvalues -- 0.24363 0.24798 0.25409 0.26212 0.26774 Alpha virt. eigenvalues -- 0.27229 0.27720 0.28928 0.29334 0.29585 Alpha virt. eigenvalues -- 0.29863 0.30769 0.31785 0.33524 0.33646 Alpha virt. eigenvalues -- 0.34273 0.35021 0.37273 0.37468 0.39252 Alpha virt. eigenvalues -- 0.40147 0.41752 0.42432 0.43299 0.43803 Alpha virt. eigenvalues -- 0.44904 0.45788 0.46831 0.47748 0.48907 Alpha virt. eigenvalues -- 0.49661 0.51045 0.51812 0.52895 0.54183 Alpha virt. eigenvalues -- 0.54862 0.55221 0.55832 0.57073 0.59042 Alpha virt. eigenvalues -- 0.59744 0.60201 0.61782 0.63061 0.63535 Alpha virt. eigenvalues -- 0.63909 0.64804 0.65759 0.66486 0.68024 Alpha virt. eigenvalues -- 0.68735 0.69766 0.71998 0.72892 0.74674 Alpha virt. eigenvalues -- 0.76263 0.77537 0.79834 0.80407 0.81334 Alpha virt. eigenvalues -- 0.83326 0.83729 0.85190 0.86161 0.89511 Alpha virt. eigenvalues -- 0.90988 0.93059 0.93917 0.94617 0.97031 Alpha virt. eigenvalues -- 0.99110 0.99543 1.01918 1.02491 1.02974 Alpha virt. eigenvalues -- 1.04134 1.04994 1.06182 1.06679 1.08970 Alpha virt. eigenvalues -- 1.09500 1.10018 1.10760 1.12176 1.12364 Alpha virt. eigenvalues -- 1.13003 1.14874 1.15584 1.17293 1.17492 Alpha virt. eigenvalues -- 1.19971 1.21140 1.23129 1.24210 1.25408 Alpha virt. eigenvalues -- 1.26039 1.27033 1.27652 1.29113 1.30047 Alpha virt. eigenvalues -- 1.32865 1.35887 1.39683 1.42043 1.44154 Alpha virt. eigenvalues -- 1.44512 1.45006 1.47284 1.48622 1.50204 Alpha virt. eigenvalues -- 1.51173 1.52295 1.54940 1.57786 1.60554 Alpha virt. eigenvalues -- 1.61854 1.63904 1.65598 1.66627 1.68126 Alpha virt. eigenvalues -- 1.70348 1.72497 1.72626 1.75399 1.77590 Alpha virt. eigenvalues -- 1.77887 1.79767 1.81467 1.85283 1.88724 Alpha virt. eigenvalues -- 1.89640 1.93046 1.98682 1.99850 2.01087 Alpha virt. eigenvalues -- 2.03108 2.07232 2.16127 2.16330 2.17271 Alpha virt. eigenvalues -- 2.22520 2.26322 2.27042 2.31570 2.33111 Alpha virt. eigenvalues -- 2.35582 2.43920 2.46840 2.48504 2.52057 Alpha virt. eigenvalues -- 2.54367 2.54467 2.55614 2.57015 2.62323 Alpha virt. eigenvalues -- 2.63016 2.68364 2.68967 2.70814 2.72054 Alpha virt. eigenvalues -- 2.72984 2.74706 2.79493 2.82992 2.86441 Alpha virt. eigenvalues -- 2.88575 2.90528 2.94538 2.95655 2.96908 Alpha virt. eigenvalues -- 3.02677 3.05603 3.08612 3.09904 3.12238 Alpha virt. eigenvalues -- 3.15141 3.19676 3.21775 3.25689 3.27139 Alpha virt. eigenvalues -- 3.29170 3.30906 3.35438 3.36183 3.37797 Alpha virt. eigenvalues -- 3.40424 3.41726 3.44039 3.45211 3.48778 Alpha virt. eigenvalues -- 3.49027 3.50569 3.52528 3.53136 3.56392 Alpha virt. eigenvalues -- 3.57596 3.58256 3.61019 3.62373 3.63215 Alpha virt. eigenvalues -- 3.66838 3.69113 3.71585 3.72442 3.76241 Alpha virt. eigenvalues -- 3.78139 3.81218 3.82326 3.86703 3.88101 Alpha virt. eigenvalues -- 3.95599 3.98127 4.01555 4.05369 4.06570 Alpha virt. eigenvalues -- 4.22324 4.35510 4.45147 4.50929 4.55627 Alpha virt. eigenvalues -- 4.64717 4.75566 4.80170 4.82978 4.92540 Alpha virt. eigenvalues -- 4.93084 4.96756 4.99523 5.00155 5.00851 Alpha virt. eigenvalues -- 5.06919 5.10076 5.22511 5.28631 5.37808 Alpha virt. eigenvalues -- 5.49584 5.85264 5.91117 6.10580 6.28844 Alpha virt. eigenvalues -- 6.67939 6.69976 6.72032 6.75967 6.77077 Alpha virt. eigenvalues -- 6.77403 6.83382 6.88668 6.92360 6.92569 Alpha virt. eigenvalues -- 6.97850 6.98466 7.04134 7.11702 7.14827 Alpha virt. eigenvalues -- 7.19218 7.21143 7.22220 7.28525 7.32903 Alpha virt. eigenvalues -- 23.65548 23.83259 23.88698 23.92062 24.02887 Alpha virt. eigenvalues -- 24.11773 24.16784 35.48452 49.89164 49.89594 Alpha virt. eigenvalues -- 49.97272 50.00293 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.647460 -1.060767 0.915846 -1.730753 0.864729 -1.090630 2 C -1.060767 8.816716 -2.667613 0.433518 -0.576083 0.105884 3 C 0.915846 -2.667613 10.802396 -0.787831 -1.379055 -0.517927 4 C -1.730753 0.433518 -0.787831 7.708985 -0.849495 0.673433 5 C 0.864729 -0.576083 -1.379055 -0.849495 12.507680 -4.238797 6 C -1.090630 0.105884 -0.517927 0.673433 -4.238797 10.304048 7 H -0.015886 0.006985 -0.006892 0.012900 -0.047135 0.413227 8 H 0.015284 -0.003278 -0.009644 -0.086283 0.478377 -0.041169 9 C -0.243917 0.100761 -0.020856 -0.416661 -0.015177 -0.077920 10 O 0.004428 -0.019137 0.026321 0.189158 -0.138985 0.082809 11 H -0.002694 0.007773 0.002629 -0.053725 -0.007996 -0.009164 12 O 0.003822 0.103994 -0.098984 -0.022346 0.006010 0.012594 13 H 0.017559 -0.036593 0.467245 -0.081069 -0.001039 -0.008988 14 H -0.023748 0.427619 -0.060655 0.016833 -0.006026 0.008053 15 H 0.376951 -0.022898 -0.018557 0.001389 -0.020672 -0.013497 16 N -0.103774 0.149833 -0.138237 0.071497 -0.103336 0.129982 17 O -0.166649 -0.050239 0.020365 0.005837 0.124498 0.042953 18 O -0.181170 0.043367 0.132230 0.012389 0.003404 -0.034071 7 8 9 10 11 12 1 C -0.015886 0.015284 -0.243917 0.004428 -0.002694 0.003822 2 C 0.006985 -0.003278 0.100761 -0.019137 0.007773 0.103994 3 C -0.006892 -0.009644 -0.020856 0.026321 0.002629 -0.098984 4 C 0.012900 -0.086283 -0.416661 0.189158 -0.053725 -0.022346 5 C -0.047135 0.478377 -0.015177 -0.138985 -0.007996 0.006010 6 C 0.413227 -0.041169 -0.077920 0.082809 -0.009164 0.012594 7 H 0.450426 -0.004019 -0.000133 -0.000006 -0.000002 0.000002 8 H -0.004019 0.470497 -0.006056 0.009141 -0.000197 0.000077 9 C -0.000133 -0.006056 5.530236 0.135883 0.057655 0.320620 10 O -0.000006 0.009141 0.135883 7.912319 0.260652 -0.063562 11 H -0.000002 -0.000197 0.057655 0.260652 0.374499 0.010398 12 O 0.000002 0.000077 0.320620 -0.063562 0.010398 8.189118 13 H 0.000046 -0.000135 -0.009203 0.000400 -0.000039 0.006419 14 H -0.000138 0.000042 0.000763 0.000019 -0.000001 0.000008 15 H 0.000090 -0.000187 0.001583 -0.000007 -0.000000 0.000001 16 N -0.011054 -0.000007 0.011859 0.000216 0.000014 0.000037 17 O 0.003200 0.000102 -0.000560 -0.000040 -0.000000 0.000015 18 O -0.000298 0.000022 -0.000561 0.000006 -0.000000 -0.000025 13 14 15 16 17 18 1 C 0.017559 -0.023748 0.376951 -0.103774 -0.166649 -0.181170 2 C -0.036593 0.427619 -0.022898 0.149833 -0.050239 0.043367 3 C 0.467245 -0.060655 -0.018557 -0.138237 0.020365 0.132230 4 C -0.081069 0.016833 0.001389 0.071497 0.005837 0.012389 5 C -0.001039 -0.006026 -0.020672 -0.103336 0.124498 0.003404 6 C -0.008988 0.008053 -0.013497 0.129982 0.042953 -0.034071 7 H 0.000046 -0.000138 0.000090 -0.011054 0.003200 -0.000298 8 H -0.000135 0.000042 -0.000187 -0.000007 0.000102 0.000022 9 C -0.009203 0.000763 0.001583 0.011859 -0.000560 -0.000561 10 O 0.000400 0.000019 -0.000007 0.000216 -0.000040 0.000006 11 H -0.000039 -0.000001 -0.000000 0.000014 -0.000000 -0.000000 12 O 0.006419 0.000008 0.000001 0.000037 0.000015 -0.000025 13 H 0.471655 -0.003999 -0.000211 0.000111 0.000013 0.000070 14 H -0.003999 0.450533 0.000253 -0.010221 -0.000239 0.003095 15 H -0.000211 0.000253 0.398828 0.004703 -0.004896 -0.003978 16 N 0.000111 -0.010221 0.004703 5.789776 0.465798 0.462674 17 O 0.000013 -0.000239 -0.004896 0.465798 7.791409 -0.045383 18 O 0.000070 0.003095 -0.003978 0.462674 -0.045383 7.792825 Mulliken charges: 1 1 C -0.226092 2 C 0.240159 3 C -0.660781 4 C 0.902224 5 C -0.600903 6 C 0.259180 7 H 0.198686 8 H 0.177432 9 C 0.631685 10 O -0.399615 11 H 0.360197 12 O -0.468197 13 H 0.177757 14 H 0.197810 15 H 0.301105 16 N 0.280129 17 O -0.186184 18 O -0.184594 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.075013 2 C 0.437968 3 C -0.483024 4 C 0.902224 5 C -0.423471 6 C 0.457867 9 C 0.631685 10 O -0.039418 12 O -0.468197 16 N 0.280129 17 O -0.186184 18 O -0.184594 Electronic spatial extent (au): = 2421.5942 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7800 Y= -1.9464 Z= 2.6041 Tot= 4.2777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.2206 YY= -57.3150 ZZ= -62.1255 XY= -9.1540 XZ= -5.5474 YZ= 0.7986 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3331 YY= 2.2387 ZZ= -2.5718 XY= -9.1540 XZ= -5.5474 YZ= 0.7986 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 115.1970 YYY= -3.5751 ZZZ= 1.8418 XYY= -2.5447 XXY= -41.9194 XXZ= 11.1001 XZZ= -6.4305 YZZ= -0.4134 YYZ= 2.0174 XYZ= 3.2269 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2157.6563 YYYY= -411.9257 ZZZZ= -76.2345 XXXY= -196.2257 XXXZ= -54.5085 YYYX= -17.2865 YYYZ= 1.9257 ZZZX= -6.6109 ZZZY= -0.0714 XXYY= -501.3418 XXZZ= -386.9678 YYZZ= -97.3407 XXYZ= 11.8824 YYXZ= -3.6437 ZZXY= -1.5161 N-N= 6.664505052158D+02 E-N=-2.781953245245D+03 KE= 6.235507462210D+02 B after Tr= 0.018728 0.056373 0.003158 Rot= 0.999980 -0.005886 0.000468 0.002063 Ang= -0.72 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,5,B7,6,A6,1,D5,0 C,4,B8,5,A7,6,D6,0 O,9,B9,4,A8,5,D7,0 H,10,B10,9,A9,4,D8,0 O,9,B11,4,A10,5,D9,0 H,3,B12,4,A11,5,D10,0 H,2,B13,1,A12,6,D11,0 H,1,B14,2,A13,3,D12,0 N,1,B15,2,A14,3,D13,0 O,16,B16,1,A15,2,D14,0 O,16,B17,1,A16,2,D15,0 Variables: B1=1.46572067 B2=1.3631966 B3=1.40756982 B4=1.40863341 B5=1.46523003 B6=1.08134944 B7=1.07975381 B8=1.51532334 B9=1.32930018 B10=0.97306544 B11=1.20394372 B12=1.08053724 B13=1.08124373 B14=1.11943271 B15=1.54659634 B16=1.21156302 B17=1.21153627 A1=119.32761631 A2=119.7917867 A3=122.4820121 A4=118.05037894 A5=118.47296718 A6=120.40087786 A7=120.75856044 A8=112.15358467 A9=109.34589388 A10=122.0424028 A11=119.13114044 A12=118.47002833 A13=102.14780487 A14=114.71770095 A15=116.42459878 A16=116.37796898 D1=6.23073371 D2=0.64873884 D3=-12.8808288 D4=-171.2462533 D5=175.82840267 D6=-178.53327636 D7=-4.54372157 D8=-179.85714426 D9=175.53349335 D10=-177.22937132 D11=171.37062788 D12=98.04953324 D13=-152.94572674 D14=161.45280531 D15=-20.21572962 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\FOpt\RB3LYP\6-311+G(2d,p)\C7H6N1O4(1+)\ESSELMAN\2 4-May-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) \\C7H6O4N(+1) para arenium nitration of benzoic acid (H2O)\\1,1\C,0.00 6261876,0.0679824022,0.0062732803\C,-0.005266823,0.0704960722,1.471946 4543\C,1.1774217096,0.037080209,2.1490256116\C,2.3908611524,0.13334607 17,1.4422368256\C,2.4412680331,0.2785605071,0.0420154189\C,1.280071047 8,0.3182874536,-0.6731799028\H,1.2732981671,0.4609136978,-1.7450607272 \H,3.393076407,0.394000185,-0.4545757606\C,3.6625277447,0.119181132,2. 2661714396\O,4.7525739002,0.1580112631,1.5063487164\H,5.5423042095,0.1 449538872,2.0746900713\O,3.6437262218,0.075765003,3.4691851612\H,1.200 4914045,-0.0276830097,3.2273735311\H,-0.9588101517,0.028510802,1.97996 25642\H,-0.1765831021,-1.0110894323,-0.2288889841\N,-1.220659614,0.741 9807501,-0.6512600713\O,-1.0980065173,1.0713140404,-1.8107344098\O,-2. 2086701915,0.8538838863,0.0409342053\\Version=ES64L-G16RevC.01\State=1 -A\HF=-625.8732307\RMSD=6.914e-09\RMSF=1.106e-05\Dipole=1.2813164,-1.0 615895,-0.2522553\Quadrupole=6.8513063,-2.7343309,-4.1169754,3.9332887 ,-3.4421634,1.9806039\PG=C01 [X(C7H6N1O4)]\\@ The archive entry for this job was punched. EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 3 hours 11 minutes 39.9 seconds. Elapsed time: 0 days 0 hours 12 minutes 11.2 seconds. File lengths (MBytes): RWF= 137 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 16 at Sat May 24 07:53:25 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/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=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=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-1704971/262261/Gau-18334.chk" -------------------------------------------------------- C7H6O4N(+1) para arenium nitration of benzoic acid (H2O) -------------------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.006261876,0.0679824022,0.0062732803 C,0,-0.005266823,0.0704960722,1.4719464543 C,0,1.1774217096,0.037080209,2.1490256116 C,0,2.3908611524,0.1333460717,1.4422368256 C,0,2.4412680331,0.2785605071,0.0420154189 C,0,1.2800710478,0.3182874536,-0.6731799028 H,0,1.2732981671,0.4609136978,-1.7450607272 H,0,3.393076407,0.394000185,-0.4545757606 C,0,3.6625277447,0.119181132,2.2661714396 O,0,4.7525739002,0.1580112631,1.5063487164 H,0,5.5423042095,0.1449538872,2.0746900713 O,0,3.6437262218,0.075765003,3.4691851612 H,0,1.2004914045,-0.0276830097,3.2273735311 H,0,-0.9588101517,0.028510802,1.9799625642 H,0,-0.1765831021,-1.0110894323,-0.2288889841 N,0,-1.220659614,0.7419807501,-0.6512600713 O,0,-1.0980065173,1.0713140404,-1.8107344098 O,0,-2.2086701915,0.8538838863,0.0409342053 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4657 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4652 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.1194 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.5466 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3632 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0812 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4076 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0805 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4086 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.5153 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3644 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.0798 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.0813 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.3293 calculate D2E/DX2 analytically ! ! R15 R(9,12) 1.2039 calculate D2E/DX2 analytically ! ! R16 R(10,11) 0.9731 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.2116 calculate D2E/DX2 analytically ! ! R18 R(16,18) 1.2115 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.0504 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 102.1478 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 114.7177 calculate D2E/DX2 analytically ! ! A4 A(6,1,15) 102.0787 calculate D2E/DX2 analytically ! ! A5 A(6,1,16) 114.7128 calculate D2E/DX2 analytically ! ! A6 A(15,1,16) 101.6068 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.3276 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 118.47 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 122.0597 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 119.7918 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 121.0423 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 119.1311 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 122.482 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 116.7306 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 120.7586 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.5785 calculate D2E/DX2 analytically ! ! A17 A(4,5,8) 119.9822 calculate D2E/DX2 analytically ! ! A18 A(6,5,8) 120.4009 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 119.4624 calculate D2E/DX2 analytically ! ! A20 A(1,6,7) 118.473 calculate D2E/DX2 analytically ! ! A21 A(5,6,7) 121.9232 calculate D2E/DX2 analytically ! ! A22 A(4,9,10) 112.1536 calculate D2E/DX2 analytically ! ! A23 A(4,9,12) 122.0424 calculate D2E/DX2 analytically ! ! A24 A(10,9,12) 125.804 calculate D2E/DX2 analytically ! ! A25 A(9,10,11) 109.3459 calculate D2E/DX2 analytically ! ! A26 A(1,16,17) 116.4246 calculate D2E/DX2 analytically ! ! A27 A(1,16,18) 116.378 calculate D2E/DX2 analytically ! ! A28 A(17,16,18) 127.173 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -12.8808 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) 171.3706 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) 98.0495 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,14) -77.699 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,3) -152.9457 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,14) 31.3057 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 12.9927 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) -171.2463 calculate D2E/DX2 analytically ! ! D9 D(15,1,6,5) -97.9764 calculate D2E/DX2 analytically ! ! D10 D(15,1,6,7) 77.7846 calculate D2E/DX2 analytically ! ! D11 D(16,1,6,5) 153.0595 calculate D2E/DX2 analytically ! ! D12 D(16,1,6,7) -31.1795 calculate D2E/DX2 analytically ! ! D13 D(2,1,16,17) 161.4528 calculate D2E/DX2 analytically ! ! D14 D(2,1,16,18) -20.2157 calculate D2E/DX2 analytically ! ! D15 D(6,1,16,17) 20.0346 calculate D2E/DX2 analytically ! ! D16 D(6,1,16,18) -161.6339 calculate D2E/DX2 analytically ! ! D17 D(15,1,16,17) -89.2151 calculate D2E/DX2 analytically ! ! D18 D(15,1,16,18) 89.1163 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 6.2307 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,13) -175.9326 calculate D2E/DX2 analytically ! ! D21 D(14,2,3,4) -178.1794 calculate D2E/DX2 analytically ! ! D22 D(14,2,3,13) -0.3427 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) 0.6487 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,9) 178.7062 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) -177.2294 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,9) 0.8281 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) -0.5522 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,8) 177.2032 calculate D2E/DX2 analytically ! ! D29 D(9,4,5,6) -178.5333 calculate D2E/DX2 analytically ! ! D30 D(9,4,5,8) -0.7778 calculate D2E/DX2 analytically ! ! D31 D(3,4,9,10) 177.3631 calculate D2E/DX2 analytically ! ! D32 D(3,4,9,12) -2.5596 calculate D2E/DX2 analytically ! ! D33 D(5,4,9,10) -4.5437 calculate D2E/DX2 analytically ! ! D34 D(5,4,9,12) 175.5335 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,1) -6.4257 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,7) 177.9648 calculate D2E/DX2 analytically ! ! D37 D(8,5,6,1) 175.8284 calculate D2E/DX2 analytically ! ! D38 D(8,5,6,7) 0.2189 calculate D2E/DX2 analytically ! ! D39 D(4,9,10,11) -179.8571 calculate D2E/DX2 analytically ! ! D40 D(12,9,10,11) 0.0622 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 0.006262 0.067982 0.006273 2 6 0 -0.005267 0.070496 1.471946 3 6 0 1.177422 0.037080 2.149026 4 6 0 2.390861 0.133346 1.442237 5 6 0 2.441268 0.278561 0.042015 6 6 0 1.280071 0.318287 -0.673180 7 1 0 1.273298 0.460914 -1.745061 8 1 0 3.393076 0.394000 -0.454576 9 6 0 3.662528 0.119181 2.266171 10 8 0 4.752574 0.158011 1.506349 11 1 0 5.542304 0.144954 2.074690 12 8 0 3.643726 0.075765 3.469185 13 1 0 1.200491 -0.027683 3.227374 14 1 0 -0.958810 0.028511 1.979963 15 1 0 -0.176583 -1.011089 -0.228889 16 7 0 -1.220660 0.741981 -0.651260 17 8 0 -1.098007 1.071314 -1.810734 18 8 0 -2.208670 0.853884 0.040934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465721 0.000000 3 C 2.442122 1.363197 0.000000 4 C 2.784345 2.397136 1.407570 0.000000 5 C 2.444356 2.841395 2.468828 1.408633 0.000000 6 C 1.465230 2.512979 2.838038 2.396465 1.364354 7 H 2.197031 3.483718 3.918257 3.393393 2.142673 8 H 3.433538 3.919806 3.437333 2.161082 1.079754 9 C 4.298609 3.753116 2.489220 1.515323 2.542390 10 O 4.978535 4.758770 3.634470 2.362712 2.738784 11 H 5.910333 5.580716 4.366848 3.214300 3.710262 12 O 5.022247 4.159825 2.797673 2.383591 3.637654 13 H 3.436688 2.131904 1.080537 2.151656 3.432174 14 H 2.197356 1.081244 2.142928 3.394177 3.921568 15 H 1.119433 2.022874 2.930267 3.270193 2.930824 16 N 1.546596 2.536943 3.753569 4.218560 3.755676 17 O 2.351085 3.601626 4.682618 4.861461 4.072788 18 O 2.350482 2.741620 4.071466 4.861945 4.685395 6 7 8 9 10 6 C 0.000000 7 H 1.081349 0.000000 8 H 2.125632 2.482597 0.000000 9 C 3.788869 4.681365 2.747835 0.000000 10 O 4.102964 4.771664 2.397738 1.329300 0.000000 11 H 5.074196 5.737137 3.328422 1.889680 0.973065 12 O 4.775445 5.740699 3.944616 1.203944 2.255889 13 H 3.916675 4.996912 4.306042 2.647093 3.951417 14 H 3.483637 4.364067 4.999948 4.631080 5.732450 15 H 2.021504 2.562757 3.842874 4.716101 5.354852 16 N 2.536464 2.737741 4.631019 5.722308 6.377759 17 O 2.741593 2.449487 4.740015 6.339590 6.787227 18 O 3.601130 3.932977 5.642392 6.321585 7.147769 11 12 13 14 15 11 H 0.000000 12 O 2.356693 0.000000 13 H 4.495533 2.457350 0.000000 14 H 6.502847 4.837702 2.494349 0.000000 15 H 6.272845 5.426948 3.848269 2.563527 0.000000 16 N 7.316073 6.409693 4.636610 2.738784 2.083686 17 O 7.749090 7.166080 5.645655 3.933980 2.772663 18 O 8.044647 6.827072 4.748993 2.450147 2.771337 16 17 18 16 N 0.000000 17 O 1.211563 0.000000 18 O 1.211536 2.170144 0.000000 Stoichiometry C7H6NO4(1+) Framework group C1[X(C7H6NO4)] Deg. of freedom 48 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 -1.413109 -0.006541 0.412594 2 6 0 -0.701763 1.260821 0.222546 3 6 0 0.657077 1.254032 0.113853 4 6 0 1.347671 0.029037 0.052859 5 6 0 0.686740 -1.214465 0.086356 6 6 0 -0.672951 -1.251815 0.192691 7 1 0 -1.221377 -2.183767 0.189270 8 1 0 1.252729 -2.129087 -0.008462 9 6 0 2.853692 0.102396 -0.097882 10 8 0 3.417535 -1.101369 -0.089444 11 1 0 4.381144 -1.006656 -0.186107 12 8 0 3.434232 1.151321 -0.208385 13 1 0 1.214651 2.176530 0.038552 14 1 0 -1.271286 2.179681 0.243211 15 1 0 -1.574370 -0.022367 1.520237 16 7 0 -2.867345 -0.017159 -0.113758 17 8 0 -3.366519 -1.105812 -0.296906 18 8 0 -3.392025 1.063984 -0.267577 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7728967 0.4771961 0.4134359 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 384 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 552 primitive gaussians, 384 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 666.4505052158 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.413109 -0.006541 0.412594 2 C 2 1.9255 1.100 -0.701763 1.260821 0.222546 3 C 3 1.9255 1.100 0.657077 1.254032 0.113853 4 C 4 1.9255 1.100 1.347671 0.029037 0.052859 5 C 5 1.9255 1.100 0.686740 -1.214465 0.086356 6 C 6 1.9255 1.100 -0.672951 -1.251815 0.192691 7 H 7 1.4430 1.100 -1.221377 -2.183767 0.189270 8 H 8 1.4430 1.100 1.252729 -2.129087 -0.008462 9 C 9 1.9255 1.100 2.853692 0.102396 -0.097882 10 O 10 1.7500 1.100 3.417535 -1.101369 -0.089444 11 H 11 1.4430 1.100 4.381144 -1.006656 -0.186107 12 O 12 1.7500 1.100 3.434232 1.151321 -0.208385 13 H 13 1.4430 1.100 1.214651 2.176530 0.038552 14 H 14 1.4430 1.100 -1.271286 2.179681 0.243211 15 H 15 1.4430 1.100 -1.574370 -0.022367 1.520237 16 N 16 1.8300 1.100 -2.867345 -0.017159 -0.113758 17 O 17 1.7500 1.100 -3.366519 -1.105812 -0.296906 18 O 18 1.7500 1.100 -3.392025 1.063984 -0.267577 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.90D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262261/Gau-18334.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. Inv3: Mode=1 IEnd= 7844067. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 76. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 1113 878. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1152. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1526 46. Error on total polarization charges = 0.00875 SCF Done: E(RB3LYP) = -625.873230700 A.U. after 1 cycles NFock= 1 Conv=0.71D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 360 NBasis= 360 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 360 NOA= 43 NOB= 43 NVA= 317 NVB= 317 **** Warning!!: The largest alpha MO coefficient is 0.15471632D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2139776448. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 2.39D-14 1.75D-09 XBig12= 1.90D+02 7.81D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 2.39D-14 1.75D-09 XBig12= 1.03D+02 3.14D+00. 54 vectors produced by pass 2 Test12= 2.39D-14 1.75D-09 XBig12= 1.33D+00 2.24D-01. 54 vectors produced by pass 3 Test12= 2.39D-14 1.75D-09 XBig12= 7.09D-03 1.37D-02. 54 vectors produced by pass 4 Test12= 2.39D-14 1.75D-09 XBig12= 1.95D-05 5.14D-04. 54 vectors produced by pass 5 Test12= 2.39D-14 1.75D-09 XBig12= 3.62D-08 2.30D-05. 21 vectors produced by pass 6 Test12= 2.39D-14 1.75D-09 XBig12= 5.85D-11 9.38D-07. 3 vectors produced by pass 7 Test12= 2.39D-14 1.75D-09 XBig12= 9.82D-14 3.79D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 348 with 57 vectors. Isotropic polarizability for W= 0.000000 138.41 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21640 -19.21625 -19.21623 -19.16667 -14.60996 Alpha occ. eigenvalues -- -10.36220 -10.31282 -10.30209 -10.28622 -10.28523 Alpha occ. eigenvalues -- -10.25507 -10.25356 -1.29482 -1.16201 -1.12583 Alpha occ. eigenvalues -- -1.07601 -0.96118 -0.87913 -0.84360 -0.77803 Alpha occ. eigenvalues -- -0.70273 -0.69008 -0.65870 -0.61956 -0.60770 Alpha occ. eigenvalues -- -0.58885 -0.57421 -0.55107 -0.53906 -0.52615 Alpha occ. eigenvalues -- -0.51119 -0.50977 -0.50439 -0.47342 -0.44546 Alpha occ. eigenvalues -- -0.42423 -0.40715 -0.37417 -0.37308 -0.36372 Alpha occ. eigenvalues -- -0.35934 -0.34154 -0.33799 Alpha virt. eigenvalues -- -0.20033 -0.11993 -0.08442 -0.05197 -0.01321 Alpha virt. eigenvalues -- 0.00412 0.01779 0.02054 0.03399 0.03807 Alpha virt. eigenvalues -- 0.04635 0.04885 0.05607 0.06652 0.07378 Alpha virt. eigenvalues -- 0.07719 0.07892 0.09023 0.10751 0.11706 Alpha virt. eigenvalues -- 0.11981 0.12395 0.12551 0.12775 0.13391 Alpha virt. eigenvalues -- 0.13951 0.14267 0.15018 0.15939 0.16420 Alpha virt. eigenvalues -- 0.16738 0.17387 0.17498 0.18456 0.18536 Alpha virt. eigenvalues -- 0.19206 0.19571 0.20084 0.20489 0.21129 Alpha virt. eigenvalues -- 0.21661 0.22614 0.23390 0.23767 0.23874 Alpha virt. eigenvalues -- 0.24363 0.24798 0.25409 0.26212 0.26774 Alpha virt. eigenvalues -- 0.27229 0.27720 0.28928 0.29334 0.29585 Alpha virt. eigenvalues -- 0.29863 0.30769 0.31785 0.33524 0.33646 Alpha virt. eigenvalues -- 0.34273 0.35021 0.37273 0.37468 0.39252 Alpha virt. eigenvalues -- 0.40147 0.41752 0.42432 0.43299 0.43803 Alpha virt. eigenvalues -- 0.44904 0.45788 0.46831 0.47748 0.48907 Alpha virt. eigenvalues -- 0.49661 0.51045 0.51812 0.52895 0.54183 Alpha virt. eigenvalues -- 0.54862 0.55221 0.55832 0.57073 0.59042 Alpha virt. eigenvalues -- 0.59744 0.60201 0.61782 0.63061 0.63535 Alpha virt. eigenvalues -- 0.63909 0.64804 0.65759 0.66486 0.68024 Alpha virt. eigenvalues -- 0.68735 0.69766 0.71998 0.72892 0.74674 Alpha virt. eigenvalues -- 0.76263 0.77537 0.79834 0.80407 0.81334 Alpha virt. eigenvalues -- 0.83326 0.83729 0.85190 0.86161 0.89511 Alpha virt. eigenvalues -- 0.90988 0.93059 0.93917 0.94617 0.97031 Alpha virt. eigenvalues -- 0.99110 0.99543 1.01918 1.02491 1.02974 Alpha virt. eigenvalues -- 1.04134 1.04994 1.06182 1.06679 1.08970 Alpha virt. eigenvalues -- 1.09500 1.10018 1.10760 1.12176 1.12364 Alpha virt. eigenvalues -- 1.13003 1.14874 1.15584 1.17293 1.17492 Alpha virt. eigenvalues -- 1.19971 1.21140 1.23129 1.24210 1.25408 Alpha virt. eigenvalues -- 1.26039 1.27033 1.27652 1.29113 1.30047 Alpha virt. eigenvalues -- 1.32865 1.35887 1.39683 1.42043 1.44154 Alpha virt. eigenvalues -- 1.44512 1.45006 1.47284 1.48622 1.50204 Alpha virt. eigenvalues -- 1.51173 1.52295 1.54940 1.57786 1.60554 Alpha virt. eigenvalues -- 1.61854 1.63904 1.65598 1.66627 1.68126 Alpha virt. eigenvalues -- 1.70348 1.72497 1.72626 1.75399 1.77590 Alpha virt. eigenvalues -- 1.77887 1.79767 1.81467 1.85283 1.88724 Alpha virt. eigenvalues -- 1.89640 1.93046 1.98682 1.99850 2.01087 Alpha virt. eigenvalues -- 2.03108 2.07232 2.16127 2.16330 2.17271 Alpha virt. eigenvalues -- 2.22520 2.26322 2.27042 2.31570 2.33111 Alpha virt. eigenvalues -- 2.35582 2.43920 2.46840 2.48504 2.52057 Alpha virt. eigenvalues -- 2.54367 2.54467 2.55614 2.57015 2.62323 Alpha virt. eigenvalues -- 2.63016 2.68364 2.68967 2.70814 2.72054 Alpha virt. eigenvalues -- 2.72984 2.74706 2.79493 2.82992 2.86441 Alpha virt. eigenvalues -- 2.88575 2.90528 2.94538 2.95655 2.96908 Alpha virt. eigenvalues -- 3.02677 3.05603 3.08612 3.09904 3.12238 Alpha virt. eigenvalues -- 3.15141 3.19676 3.21775 3.25689 3.27139 Alpha virt. eigenvalues -- 3.29170 3.30906 3.35438 3.36183 3.37797 Alpha virt. eigenvalues -- 3.40424 3.41726 3.44039 3.45211 3.48778 Alpha virt. eigenvalues -- 3.49027 3.50569 3.52528 3.53136 3.56392 Alpha virt. eigenvalues -- 3.57596 3.58256 3.61019 3.62373 3.63215 Alpha virt. eigenvalues -- 3.66838 3.69113 3.71585 3.72442 3.76241 Alpha virt. eigenvalues -- 3.78139 3.81218 3.82326 3.86703 3.88101 Alpha virt. eigenvalues -- 3.95599 3.98127 4.01555 4.05369 4.06570 Alpha virt. eigenvalues -- 4.22324 4.35510 4.45147 4.50929 4.55627 Alpha virt. eigenvalues -- 4.64717 4.75566 4.80170 4.82978 4.92540 Alpha virt. eigenvalues -- 4.93084 4.96756 4.99523 5.00155 5.00851 Alpha virt. eigenvalues -- 5.06919 5.10076 5.22511 5.28631 5.37808 Alpha virt. eigenvalues -- 5.49584 5.85264 5.91117 6.10580 6.28844 Alpha virt. eigenvalues -- 6.67939 6.69976 6.72032 6.75967 6.77077 Alpha virt. eigenvalues -- 6.77403 6.83382 6.88668 6.92360 6.92569 Alpha virt. eigenvalues -- 6.97850 6.98466 7.04134 7.11702 7.14827 Alpha virt. eigenvalues -- 7.19218 7.21143 7.22220 7.28525 7.32903 Alpha virt. eigenvalues -- 23.65548 23.83259 23.88698 23.92062 24.02887 Alpha virt. eigenvalues -- 24.11773 24.16784 35.48452 49.89164 49.89594 Alpha virt. eigenvalues -- 49.97272 50.00293 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.647459 -1.060766 0.915846 -1.730753 0.864728 -1.090629 2 C -1.060766 8.816715 -2.667613 0.433517 -0.576083 0.105883 3 C 0.915846 -2.667613 10.802396 -0.787831 -1.379055 -0.517927 4 C -1.730753 0.433517 -0.787831 7.708985 -0.849494 0.673432 5 C 0.864728 -0.576083 -1.379055 -0.849494 12.507680 -4.238796 6 C -1.090629 0.105883 -0.517927 0.673432 -4.238796 10.304047 7 H -0.015886 0.006985 -0.006892 0.012900 -0.047135 0.413227 8 H 0.015284 -0.003278 -0.009644 -0.086283 0.478377 -0.041169 9 C -0.243917 0.100761 -0.020856 -0.416661 -0.015176 -0.077920 10 O 0.004428 -0.019137 0.026321 0.189158 -0.138985 0.082809 11 H -0.002694 0.007773 0.002629 -0.053725 -0.007996 -0.009164 12 O 0.003822 0.103994 -0.098984 -0.022346 0.006010 0.012594 13 H 0.017559 -0.036593 0.467245 -0.081069 -0.001039 -0.008988 14 H -0.023748 0.427619 -0.060656 0.016833 -0.006026 0.008053 15 H 0.376951 -0.022898 -0.018557 0.001389 -0.020672 -0.013497 16 N -0.103774 0.149833 -0.138237 0.071497 -0.103336 0.129982 17 O -0.166649 -0.050239 0.020365 0.005837 0.124498 0.042953 18 O -0.181170 0.043367 0.132230 0.012389 0.003404 -0.034071 7 8 9 10 11 12 1 C -0.015886 0.015284 -0.243917 0.004428 -0.002694 0.003822 2 C 0.006985 -0.003278 0.100761 -0.019137 0.007773 0.103994 3 C -0.006892 -0.009644 -0.020856 0.026321 0.002629 -0.098984 4 C 0.012900 -0.086283 -0.416661 0.189158 -0.053725 -0.022346 5 C -0.047135 0.478377 -0.015176 -0.138985 -0.007996 0.006010 6 C 0.413227 -0.041169 -0.077920 0.082809 -0.009164 0.012594 7 H 0.450426 -0.004019 -0.000133 -0.000006 -0.000002 0.000002 8 H -0.004019 0.470496 -0.006056 0.009141 -0.000197 0.000077 9 C -0.000133 -0.006056 5.530235 0.135883 0.057655 0.320620 10 O -0.000006 0.009141 0.135883 7.912319 0.260652 -0.063562 11 H -0.000002 -0.000197 0.057655 0.260652 0.374499 0.010398 12 O 0.000002 0.000077 0.320620 -0.063562 0.010398 8.189119 13 H 0.000046 -0.000135 -0.009203 0.000400 -0.000039 0.006419 14 H -0.000138 0.000042 0.000763 0.000019 -0.000001 0.000008 15 H 0.000090 -0.000187 0.001583 -0.000007 -0.000000 0.000001 16 N -0.011054 -0.000007 0.011859 0.000216 0.000014 0.000037 17 O 0.003200 0.000102 -0.000560 -0.000040 -0.000000 0.000015 18 O -0.000298 0.000022 -0.000561 0.000006 -0.000000 -0.000025 13 14 15 16 17 18 1 C 0.017559 -0.023748 0.376951 -0.103774 -0.166649 -0.181170 2 C -0.036593 0.427619 -0.022898 0.149833 -0.050239 0.043367 3 C 0.467245 -0.060656 -0.018557 -0.138237 0.020365 0.132230 4 C -0.081069 0.016833 0.001389 0.071497 0.005837 0.012389 5 C -0.001039 -0.006026 -0.020672 -0.103336 0.124498 0.003404 6 C -0.008988 0.008053 -0.013497 0.129982 0.042953 -0.034071 7 H 0.000046 -0.000138 0.000090 -0.011054 0.003200 -0.000298 8 H -0.000135 0.000042 -0.000187 -0.000007 0.000102 0.000022 9 C -0.009203 0.000763 0.001583 0.011859 -0.000560 -0.000561 10 O 0.000400 0.000019 -0.000007 0.000216 -0.000040 0.000006 11 H -0.000039 -0.000001 -0.000000 0.000014 -0.000000 -0.000000 12 O 0.006419 0.000008 0.000001 0.000037 0.000015 -0.000025 13 H 0.471655 -0.003999 -0.000211 0.000111 0.000013 0.000070 14 H -0.003999 0.450533 0.000253 -0.010221 -0.000239 0.003095 15 H -0.000211 0.000253 0.398828 0.004703 -0.004896 -0.003978 16 N 0.000111 -0.010221 0.004703 5.789776 0.465798 0.462674 17 O 0.000013 -0.000239 -0.004896 0.465798 7.791409 -0.045383 18 O 0.000070 0.003095 -0.003978 0.462674 -0.045383 7.792825 Mulliken charges: 1 1 C -0.226091 2 C 0.240159 3 C -0.660781 4 C 0.902224 5 C -0.600904 6 C 0.259181 7 H 0.198686 8 H 0.177432 9 C 0.631686 10 O -0.399615 11 H 0.360197 12 O -0.468197 13 H 0.177757 14 H 0.197810 15 H 0.301105 16 N 0.280130 17 O -0.186184 18 O -0.184595 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.075014 2 C 0.437969 3 C -0.483024 4 C 0.902224 5 C -0.423471 6 C 0.457867 9 C 0.631686 10 O -0.039418 12 O -0.468197 16 N 0.280130 17 O -0.186184 18 O -0.184595 APT charges: 1 1 C -0.266159 2 C 0.265786 3 C -0.448493 4 C 0.627548 5 C -0.462885 6 C 0.259719 7 H 0.165098 8 H 0.147609 9 C 1.529043 10 O -0.931411 11 H 0.411691 12 O -0.930872 13 H 0.153195 14 H 0.163860 15 H 0.265981 16 N 1.769108 17 O -0.860204 18 O -0.858613 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000179 2 C 0.429645 3 C -0.295297 4 C 0.627548 5 C -0.315277 6 C 0.424817 9 C 1.529043 10 O -0.519720 12 O -0.930872 16 N 1.769108 17 O -0.860204 18 O -0.858613 Electronic spatial extent (au): = 2421.5942 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7800 Y= -1.9464 Z= 2.6041 Tot= 4.2777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.2206 YY= -57.3150 ZZ= -62.1255 XY= -9.1540 XZ= -5.5474 YZ= 0.7986 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3331 YY= 2.2387 ZZ= -2.5718 XY= -9.1540 XZ= -5.5474 YZ= 0.7986 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 115.1971 YYY= -3.5751 ZZZ= 1.8418 XYY= -2.5447 XXY= -41.9195 XXZ= 11.1001 XZZ= -6.4305 YZZ= -0.4134 YYZ= 2.0175 XYZ= 3.2269 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2157.6564 YYYY= -411.9257 ZZZZ= -76.2345 XXXY= -196.2257 XXXZ= -54.5086 YYYX= -17.2865 YYYZ= 1.9257 ZZZX= -6.6109 ZZZY= -0.0714 XXYY= -501.3418 XXZZ= -386.9678 YYZZ= -97.3407 XXYZ= 11.8824 YYXZ= -3.6437 ZZXY= -1.5161 N-N= 6.664505052158D+02 E-N=-2.781953253433D+03 KE= 6.235507506025D+02 Exact polarizability: 191.275 3.024 153.325 -2.858 -0.199 70.635 Approx polarizability: 212.880 5.728 218.773 -5.264 -0.452 88.215 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 --- -13.3517 -0.0009 0.0006 0.0006 14.8055 25.0664 Low frequencies --- 34.1520 52.4926 76.6234 Diagonal vibrational polarizability: 45.2663011 46.9842038 156.9621228 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 -- 28.6030 51.9159 76.2530 Red. masses -- 9.5992 8.0571 7.6294 Frc consts -- 0.0046 0.0128 0.0261 IR Inten -- 3.1839 0.2483 9.5703 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.05 -0.00 0.00 -0.04 -0.00 0.03 0.00 -0.16 2 6 -0.00 0.03 -0.15 0.01 -0.02 0.18 0.01 0.00 -0.24 3 6 -0.00 0.02 -0.14 0.00 -0.01 0.19 0.01 0.00 -0.24 4 6 -0.00 0.01 -0.01 0.00 -0.00 0.00 0.02 0.00 -0.17 5 6 0.00 0.01 0.13 -0.00 -0.01 -0.20 0.01 0.00 -0.25 6 6 0.00 0.02 0.14 -0.00 -0.01 -0.19 0.01 0.00 -0.24 7 1 0.00 0.02 0.24 -0.01 -0.01 -0.32 0.01 0.01 -0.24 8 1 0.00 0.00 0.23 -0.01 0.01 -0.35 0.01 0.01 -0.27 9 6 0.00 -0.00 0.03 -0.00 0.02 0.00 0.04 0.00 0.09 10 8 -0.05 -0.03 -0.46 0.02 0.03 0.04 0.04 0.00 0.22 11 1 -0.04 -0.04 -0.39 0.02 0.04 0.03 0.06 0.00 0.40 12 8 0.06 0.01 0.48 -0.02 0.03 -0.04 0.07 -0.00 0.21 13 1 -0.00 0.01 -0.22 0.01 -0.00 0.34 0.01 0.00 -0.24 14 1 -0.00 0.03 -0.25 0.01 -0.02 0.32 0.00 -0.00 -0.24 15 1 0.00 0.17 -0.00 0.00 -0.20 -0.00 0.22 0.00 -0.13 16 7 -0.00 -0.02 0.00 -0.00 -0.00 0.00 -0.06 -0.00 0.11 17 8 -0.02 -0.04 0.18 -0.15 -0.00 0.40 -0.09 -0.00 0.20 18 8 0.01 -0.04 -0.17 0.15 0.01 -0.39 -0.09 -0.00 0.22 4 5 6 A A A Frequencies -- 162.2402 195.8403 257.2605 Red. masses -- 8.1944 5.8812 5.9242 Frc consts -- 0.1271 0.1329 0.2310 IR Inten -- 8.5297 2.9885 4.8606 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.14 -0.01 0.01 -0.01 0.29 -0.01 0.19 0.02 2 6 0.01 -0.17 -0.08 -0.02 -0.01 0.15 0.12 0.12 -0.00 3 6 -0.00 -0.18 -0.11 -0.06 0.00 -0.22 0.12 -0.10 0.07 4 6 0.00 -0.18 0.00 -0.08 -0.00 -0.27 -0.00 -0.17 -0.01 5 6 0.01 -0.19 0.12 -0.06 -0.01 -0.21 -0.13 -0.10 -0.10 6 6 -0.01 -0.17 0.06 -0.02 -0.02 0.15 -0.13 0.11 0.02 7 1 -0.02 -0.17 0.12 -0.01 -0.02 0.30 -0.26 0.19 0.04 8 1 0.01 -0.20 0.22 -0.06 -0.00 -0.32 -0.26 -0.17 -0.19 9 6 -0.01 0.04 0.00 -0.07 0.00 -0.06 -0.00 -0.08 0.00 10 8 0.25 0.17 -0.02 -0.07 0.00 0.09 0.22 0.03 -0.01 11 1 0.23 0.37 -0.01 -0.05 -0.00 0.33 0.20 0.23 0.00 12 8 -0.23 0.17 0.03 -0.05 0.01 0.11 -0.20 0.03 0.03 13 1 -0.00 -0.20 -0.20 -0.07 -0.00 -0.33 0.26 -0.18 0.14 14 1 0.02 -0.16 -0.15 -0.02 -0.01 0.30 0.25 0.20 -0.01 15 1 0.00 -0.10 -0.01 -0.09 -0.02 0.26 -0.02 0.25 0.02 16 7 -0.01 0.08 -0.00 0.09 0.00 0.05 -0.00 0.05 0.00 17 8 -0.21 0.18 -0.03 0.13 0.01 -0.08 0.20 -0.06 0.04 18 8 0.19 0.18 0.04 0.15 0.01 -0.07 -0.21 -0.06 -0.05 7 8 9 A A A Frequencies -- 289.3972 342.5563 429.8697 Red. masses -- 8.7470 2.6771 3.6903 Frc consts -- 0.4316 0.1851 0.4018 IR Inten -- 6.4170 1.4168 9.9647 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.01 0.16 0.00 0.00 -0.01 -0.07 -0.00 0.18 2 6 -0.01 -0.05 0.18 0.02 0.03 0.18 -0.10 -0.01 -0.09 3 6 0.00 -0.04 -0.05 -0.02 -0.00 -0.20 -0.10 0.02 -0.08 4 6 0.11 0.01 -0.14 -0.00 -0.01 -0.00 -0.01 0.02 0.22 5 6 0.01 0.05 -0.03 0.02 -0.01 0.20 -0.08 0.05 -0.07 6 6 -0.01 0.04 0.16 -0.02 0.03 -0.18 -0.08 0.04 -0.09 7 1 0.08 -0.01 0.27 -0.06 0.06 -0.52 -0.09 0.05 -0.35 8 1 -0.05 0.01 -0.04 0.03 -0.02 0.36 -0.12 0.05 -0.31 9 6 0.22 0.01 -0.08 -0.01 -0.02 -0.00 0.05 -0.03 0.15 10 8 0.27 0.02 0.00 0.02 -0.01 -0.00 0.13 -0.00 -0.04 11 1 0.28 0.09 0.15 0.02 0.01 0.02 0.08 0.10 -0.46 12 8 0.31 -0.03 0.01 -0.02 -0.01 0.01 0.06 -0.05 -0.06 13 1 -0.08 0.02 -0.06 -0.02 -0.01 -0.34 -0.17 0.04 -0.32 14 1 0.06 -0.00 0.32 0.05 0.05 0.52 -0.14 -0.03 -0.34 15 1 -0.32 -0.02 0.12 0.01 -0.22 -0.01 -0.02 -0.01 0.18 16 7 -0.25 -0.00 -0.04 0.00 0.02 -0.00 0.01 -0.01 0.10 17 8 -0.26 0.01 -0.09 0.05 -0.00 0.02 0.05 -0.01 -0.03 18 8 -0.25 -0.01 -0.08 -0.04 -0.01 -0.01 0.08 0.00 -0.02 10 11 12 A A A Frequencies -- 469.5481 478.3102 513.9624 Red. masses -- 8.5987 5.4712 5.1621 Frc consts -- 1.1170 0.7375 0.8034 IR Inten -- 9.3824 32.0936 0.5105 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 -0.09 -0.12 -0.02 -0.18 -0.03 0.10 0.02 2 6 -0.02 0.20 0.02 -0.18 -0.03 -0.01 0.10 0.09 -0.02 3 6 0.00 0.19 0.02 -0.16 -0.03 0.12 0.10 -0.13 -0.02 4 6 -0.04 0.10 -0.09 -0.11 -0.00 -0.14 0.01 -0.14 0.02 5 6 -0.03 0.17 0.04 -0.16 -0.01 0.10 -0.13 -0.11 0.04 6 6 -0.01 0.17 0.03 -0.17 -0.04 -0.01 -0.15 0.11 -0.02 7 1 -0.03 0.18 0.01 -0.18 -0.04 0.10 -0.32 0.21 -0.26 8 1 -0.02 0.17 0.11 -0.16 -0.04 0.30 -0.30 -0.21 -0.03 9 6 -0.05 -0.20 -0.05 0.02 0.02 -0.14 0.05 0.15 -0.01 10 8 0.24 -0.10 -0.01 0.12 0.06 -0.00 -0.16 0.11 0.01 11 1 0.22 0.24 0.18 0.15 0.25 0.44 -0.14 -0.15 0.02 12 8 -0.19 -0.12 0.04 0.20 -0.06 0.02 0.17 0.11 -0.02 13 1 0.04 0.19 0.17 -0.19 0.01 0.31 0.23 -0.21 -0.02 14 1 -0.00 0.20 0.28 -0.21 -0.05 0.04 0.28 0.19 0.10 15 1 0.01 0.15 -0.08 0.05 -0.02 -0.13 -0.00 0.23 0.03 16 7 0.02 -0.22 -0.03 0.10 0.04 -0.00 0.00 -0.13 0.02 17 8 -0.25 -0.11 -0.07 0.18 -0.01 0.07 -0.13 -0.08 -0.06 18 8 0.28 -0.10 0.11 0.10 0.05 0.04 0.16 -0.07 0.05 13 14 15 A A A Frequencies -- 577.1016 608.7308 642.8245 Red. masses -- 1.5710 7.0408 2.6090 Frc consts -- 0.3083 1.5372 0.6352 IR Inten -- 63.9984 8.1180 38.3413 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.10 -0.00 0.15 0.00 0.03 0.00 -0.02 2 6 0.01 -0.02 -0.06 -0.28 0.21 -0.00 0.02 0.03 0.07 3 6 0.02 -0.00 0.06 -0.29 -0.22 0.03 -0.01 0.03 -0.08 4 6 0.02 0.01 0.02 0.00 -0.15 -0.00 -0.04 -0.01 0.14 5 6 0.02 0.02 0.05 0.29 -0.21 -0.04 -0.01 -0.04 -0.08 6 6 0.01 0.02 -0.06 0.27 0.22 0.01 0.01 -0.04 0.06 7 1 0.01 0.02 -0.27 0.12 0.31 0.02 -0.03 -0.01 0.08 8 1 0.01 0.02 -0.04 0.16 -0.28 -0.09 0.01 -0.02 -0.20 9 6 -0.00 -0.01 -0.10 -0.01 -0.00 -0.00 -0.04 0.01 0.11 10 8 -0.01 -0.02 -0.04 -0.00 -0.02 -0.00 -0.00 0.05 -0.09 11 1 0.08 0.00 0.87 -0.00 -0.02 0.02 0.07 0.21 0.78 12 8 -0.02 0.01 0.01 0.01 -0.02 -0.00 0.03 -0.05 -0.05 13 1 -0.01 0.01 -0.05 -0.17 -0.29 0.08 0.03 -0.01 -0.23 14 1 -0.01 -0.03 -0.30 -0.13 0.30 -0.02 -0.01 0.02 0.06 15 1 0.07 -0.01 0.10 -0.00 -0.04 -0.00 -0.32 0.00 -0.08 16 7 -0.03 -0.00 0.08 -0.00 0.00 -0.00 0.05 0.00 -0.19 17 8 -0.00 0.01 -0.03 -0.01 0.01 -0.00 -0.02 -0.01 0.07 18 8 -0.01 -0.01 -0.03 0.01 0.02 0.00 -0.01 0.00 0.07 16 17 18 A A A Frequencies -- 653.0807 690.8817 759.5950 Red. masses -- 4.6767 2.5270 5.2257 Frc consts -- 1.1752 0.7107 1.7765 IR Inten -- 28.2680 172.5325 138.3595 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 -0.01 -0.03 -0.01 0.00 -0.12 -0.13 0.00 -0.04 2 6 -0.04 -0.14 0.03 -0.02 0.01 0.02 0.08 -0.22 -0.00 3 6 -0.04 -0.11 -0.02 -0.02 -0.02 -0.06 0.06 -0.17 -0.01 4 6 0.16 0.01 0.00 0.03 -0.00 0.02 0.08 -0.00 -0.03 5 6 -0.03 0.14 -0.01 -0.02 0.02 -0.06 0.05 0.17 -0.01 6 6 -0.03 0.14 0.03 -0.02 -0.01 0.01 0.07 0.22 -0.00 7 1 0.10 0.07 -0.02 0.03 -0.04 0.45 0.27 0.11 0.07 8 1 -0.18 0.06 -0.06 -0.01 -0.00 0.26 -0.06 0.10 0.08 9 6 0.19 0.00 -0.01 0.07 0.02 0.20 -0.21 -0.03 0.06 10 8 -0.03 -0.17 0.00 -0.01 -0.04 -0.08 -0.05 0.17 -0.01 11 1 0.03 -0.62 0.12 0.05 -0.12 0.44 -0.10 0.64 -0.03 12 8 -0.11 0.18 -0.00 -0.02 0.04 -0.07 0.01 -0.18 -0.00 13 1 -0.22 -0.01 -0.07 -0.01 -0.01 0.21 -0.03 -0.12 0.05 14 1 0.06 -0.08 -0.05 0.04 0.03 0.43 0.29 -0.10 0.02 15 1 -0.42 -0.03 -0.07 0.40 0.00 -0.04 -0.08 -0.02 -0.02 16 7 0.03 0.00 -0.16 -0.05 -0.00 0.18 -0.11 -0.00 0.02 17 8 0.06 -0.05 0.08 0.02 0.00 -0.06 0.06 -0.09 0.00 18 8 0.05 0.05 0.08 0.02 0.00 -0.06 0.06 0.09 0.01 19 20 21 A A A Frequencies -- 779.0004 815.1377 836.4541 Red. masses -- 1.2090 3.5580 7.5976 Frc consts -- 0.4323 1.3929 3.1319 IR Inten -- 4.9023 43.9424 59.2390 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 -0.01 -0.01 -0.00 0.22 0.10 0.00 -0.07 2 6 -0.01 -0.03 -0.08 0.00 -0.02 -0.11 -0.02 -0.18 0.04 3 6 -0.02 -0.00 -0.03 0.01 0.01 0.05 -0.07 -0.15 -0.01 4 6 0.00 0.01 0.00 -0.02 0.00 -0.24 0.05 -0.00 0.04 5 6 0.02 0.00 0.03 0.01 -0.02 0.05 -0.07 0.15 -0.01 6 6 0.02 -0.03 0.08 0.00 0.02 -0.10 -0.02 0.17 0.04 7 1 -0.03 -0.00 -0.50 0.02 0.01 -0.09 -0.07 0.21 0.07 8 1 0.01 0.04 -0.38 0.05 -0.04 0.56 -0.23 0.07 -0.10 9 6 -0.00 -0.00 0.00 0.02 0.01 0.25 -0.03 -0.01 -0.03 10 8 0.00 -0.00 -0.00 -0.01 0.00 -0.05 -0.01 0.04 0.01 11 1 0.00 0.01 0.02 0.00 0.02 0.04 -0.02 0.12 -0.01 12 8 -0.00 -0.00 -0.00 -0.01 -0.01 -0.06 -0.00 -0.04 0.01 13 1 -0.01 0.03 0.35 0.05 0.03 0.59 -0.23 -0.07 -0.10 14 1 0.03 -0.02 0.52 0.03 -0.01 -0.04 -0.07 -0.22 0.07 15 1 0.00 0.44 0.00 -0.25 0.01 0.15 0.49 -0.00 0.03 16 7 -0.00 0.01 0.00 0.08 0.00 -0.10 0.35 0.00 0.02 17 8 0.01 0.01 0.00 -0.02 0.04 0.03 -0.13 0.31 -0.01 18 8 -0.01 0.01 -0.00 -0.02 -0.04 0.03 -0.12 -0.31 -0.02 22 23 24 A A A Frequencies -- 908.2966 941.4803 981.3874 Red. masses -- 2.0792 3.0297 1.1610 Frc consts -- 1.0107 1.5823 0.6588 IR Inten -- 54.0138 107.7730 24.3844 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.00 0.09 0.28 0.00 0.03 0.00 0.00 -0.00 2 6 -0.00 0.02 -0.09 -0.01 -0.16 -0.00 -0.00 -0.02 0.01 3 6 -0.01 -0.01 -0.07 -0.04 0.06 -0.02 -0.01 -0.01 0.08 4 6 0.02 -0.00 0.17 -0.04 -0.00 0.04 -0.00 0.01 -0.01 5 6 -0.00 0.01 -0.09 -0.04 -0.07 -0.02 0.01 -0.01 -0.08 6 6 -0.00 -0.02 -0.08 -0.02 0.16 0.00 0.01 -0.02 0.00 7 1 0.13 -0.10 0.39 -0.36 0.37 0.09 0.01 -0.02 -0.17 8 1 0.08 0.00 0.53 -0.15 -0.16 0.21 0.11 -0.00 0.50 9 6 -0.02 -0.01 -0.16 0.00 0.01 -0.03 -0.00 0.00 0.00 10 8 -0.00 0.01 0.03 0.01 -0.02 0.00 0.00 -0.00 0.00 11 1 -0.00 0.01 -0.00 0.02 -0.04 0.00 0.00 0.00 -0.01 12 8 0.00 -0.00 0.04 0.01 0.02 0.00 -0.00 -0.00 0.00 13 1 0.07 -0.01 0.46 -0.17 0.15 0.20 -0.10 -0.00 -0.52 14 1 0.13 0.09 0.43 -0.34 -0.38 0.09 -0.02 -0.03 0.11 15 1 -0.09 0.03 0.06 0.30 0.01 0.05 -0.00 0.63 0.01 16 7 0.03 0.00 -0.03 -0.09 -0.00 -0.07 -0.00 -0.00 0.00 17 8 -0.00 0.01 0.01 0.00 -0.07 0.00 -0.00 -0.00 -0.00 18 8 -0.00 -0.01 0.01 0.00 0.07 0.01 0.00 0.00 -0.00 25 26 27 A A A Frequencies -- 1014.4536 1043.6959 1063.7612 Red. masses -- 3.5509 1.5087 1.4013 Frc consts -- 2.1530 0.9683 0.9343 IR Inten -- 0.3448 12.7865 50.0535 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 -0.00 -0.08 -0.05 -0.00 0.03 -0.00 0.04 0.00 2 6 0.04 -0.11 0.05 0.00 -0.04 -0.09 0.00 -0.02 0.11 3 6 0.07 0.23 -0.06 0.02 0.06 0.08 -0.01 -0.02 -0.06 4 6 0.02 -0.00 0.03 0.00 0.00 -0.02 -0.00 0.02 0.00 5 6 0.07 -0.23 -0.06 0.02 -0.07 0.07 0.01 -0.02 0.06 6 6 0.03 0.11 0.05 0.00 0.04 -0.09 0.00 -0.02 -0.11 7 1 -0.13 0.21 -0.18 0.07 -0.01 0.51 0.13 -0.10 0.35 8 1 -0.08 -0.37 0.22 -0.11 -0.10 -0.41 0.01 0.02 -0.26 9 6 -0.01 -0.00 -0.01 -0.00 0.00 0.01 -0.00 0.00 -0.00 10 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 11 1 -0.00 0.01 -0.00 -0.00 0.01 0.00 0.00 0.02 -0.00 12 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 13 1 -0.10 0.37 0.22 -0.12 0.11 -0.45 -0.02 0.02 0.28 14 1 -0.11 -0.20 -0.18 0.07 -0.01 0.50 -0.11 -0.09 -0.35 15 1 -0.44 -0.00 -0.12 0.11 0.02 0.05 -0.00 0.72 0.01 16 7 0.04 -0.00 0.10 0.01 0.00 -0.02 0.00 -0.00 -0.00 17 8 0.01 0.06 -0.01 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 18 8 0.01 -0.06 -0.01 -0.00 0.00 0.00 0.01 -0.00 0.00 28 29 30 A A A Frequencies -- 1113.4993 1128.5346 1131.8395 Red. masses -- 3.9375 1.3605 1.5499 Frc consts -- 2.8764 1.0209 1.1699 IR Inten -- 175.1473 21.8469 37.5147 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 -0.04 0.08 0.01 -0.12 -0.04 0.02 2 6 -0.10 0.10 0.02 0.04 -0.04 0.02 -0.00 0.00 0.03 3 6 0.02 0.06 -0.01 -0.04 -0.02 -0.01 0.04 0.03 -0.02 4 6 0.32 -0.03 -0.03 0.04 0.05 0.00 -0.07 -0.02 0.01 5 6 -0.01 -0.02 -0.01 0.05 -0.04 -0.01 0.00 -0.01 -0.02 6 6 -0.06 -0.06 0.02 -0.05 -0.06 0.01 0.03 0.04 0.03 7 1 -0.03 -0.09 -0.07 -0.40 0.14 -0.01 0.23 -0.07 -0.15 8 1 -0.41 -0.28 0.06 0.31 0.11 -0.01 -0.07 -0.06 0.07 9 6 0.10 -0.13 -0.00 -0.02 0.01 -0.00 -0.02 0.02 0.00 10 8 -0.08 0.20 -0.00 0.00 -0.02 0.00 0.01 -0.04 0.00 11 1 -0.05 -0.19 0.02 -0.01 0.09 -0.00 0.01 0.03 -0.00 12 8 -0.07 -0.11 0.01 -0.00 -0.00 0.00 0.02 0.02 -0.00 13 1 -0.22 0.22 0.05 -0.44 0.23 0.08 0.31 -0.12 0.03 14 1 -0.40 -0.06 -0.04 0.44 0.21 -0.12 -0.15 -0.08 -0.08 15 1 0.42 0.06 0.10 0.39 -0.07 0.09 0.82 0.02 0.19 16 7 0.02 -0.00 -0.05 0.02 0.00 -0.03 0.05 0.00 -0.07 17 8 -0.01 -0.03 0.01 -0.02 -0.03 0.00 -0.02 -0.03 0.01 18 8 -0.02 0.04 0.00 -0.00 0.01 0.01 -0.02 0.04 0.01 31 32 33 A A A Frequencies -- 1183.1870 1207.0575 1306.2983 Red. masses -- 1.6995 1.3243 1.6576 Frc consts -- 1.4018 1.1369 1.6666 IR Inten -- 248.9592 87.8445 14.8405 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 0.04 -0.00 -0.01 -0.01 0.21 0.00 2 6 -0.02 0.05 -0.00 0.06 -0.01 0.01 0.04 -0.02 -0.01 3 6 -0.00 -0.00 0.00 -0.06 0.02 0.00 0.02 -0.01 0.00 4 6 0.12 0.01 -0.01 -0.08 -0.02 0.01 0.00 -0.08 -0.00 5 6 -0.03 -0.01 -0.00 -0.06 -0.01 0.00 -0.01 -0.00 -0.01 6 6 -0.00 -0.02 0.01 0.06 0.02 0.01 -0.04 -0.03 0.01 7 1 0.20 -0.14 -0.06 0.49 -0.22 -0.12 0.44 -0.32 -0.13 8 1 -0.45 -0.28 0.05 -0.33 -0.18 0.04 0.29 0.18 -0.01 9 6 -0.09 0.06 0.01 0.03 -0.02 -0.00 -0.01 0.01 0.00 10 8 -0.01 -0.14 0.01 0.01 0.04 -0.00 -0.00 -0.01 0.00 11 1 -0.08 0.73 -0.04 0.04 -0.30 0.01 -0.01 0.04 -0.00 12 8 0.02 0.06 -0.01 -0.00 -0.02 0.00 0.01 0.01 -0.00 13 1 -0.20 0.12 0.02 -0.38 0.21 0.05 -0.29 0.17 0.01 14 1 0.04 0.08 -0.02 0.43 0.22 -0.10 -0.47 -0.34 0.13 15 1 -0.03 -0.01 -0.01 0.05 0.00 -0.01 0.00 -0.21 -0.00 16 7 -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 -0.01 -0.00 -0.01 -0.01 -0.01 18 8 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.01 -0.01 0.01 34 35 36 A A A Frequencies -- 1367.9209 1371.7030 1383.5479 Red. masses -- 2.5566 6.7293 2.5324 Frc consts -- 2.8186 7.4601 2.8561 IR Inten -- 21.0302 484.4359 69.1489 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.23 0.00 0.01 -0.00 -0.02 0.00 0.02 -0.00 2 6 -0.06 -0.13 0.00 0.07 -0.00 -0.01 -0.01 -0.04 0.01 3 6 -0.02 -0.02 0.00 -0.03 -0.02 0.00 -0.03 0.04 0.00 4 6 0.00 0.21 0.00 -0.07 -0.01 0.01 -0.07 -0.01 0.01 5 6 0.00 -0.03 -0.00 -0.03 0.02 0.00 -0.03 -0.02 0.00 6 6 0.06 -0.12 -0.00 0.08 0.00 -0.01 0.02 0.02 0.00 7 1 -0.04 -0.06 -0.08 -0.16 0.16 0.07 0.11 -0.03 -0.03 8 1 -0.51 -0.37 0.06 -0.03 0.03 -0.00 0.18 0.11 -0.01 9 6 0.01 -0.01 -0.00 0.13 -0.08 -0.01 0.25 -0.16 -0.02 10 8 0.01 0.01 -0.00 -0.05 0.00 0.01 -0.11 0.02 0.01 11 1 0.02 -0.08 0.00 -0.08 0.48 -0.02 -0.16 0.84 -0.03 12 8 -0.02 -0.02 0.00 -0.01 0.02 -0.00 -0.02 0.04 -0.00 13 1 0.52 -0.35 -0.07 -0.08 0.00 0.00 0.14 -0.07 -0.01 14 1 0.11 -0.03 0.06 -0.12 -0.13 0.06 0.18 0.07 -0.03 15 1 0.00 -0.15 -0.01 -0.49 0.00 -0.10 0.12 0.01 0.01 16 7 0.01 0.01 0.00 0.38 0.00 0.17 -0.07 0.00 -0.03 17 8 -0.02 -0.02 -0.01 -0.16 -0.26 -0.06 0.03 0.05 0.01 18 8 0.02 -0.01 0.01 -0.17 0.26 -0.06 0.03 -0.05 0.01 37 38 39 A A A Frequencies -- 1468.2360 1473.7813 1516.0521 Red. masses -- 5.0554 1.9970 5.3916 Frc consts -- 6.4210 2.5556 7.3013 IR Inten -- 278.3331 52.0160 9.7236 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 0.07 -0.00 -0.01 -0.00 -0.13 -0.00 2 6 -0.20 0.04 0.01 -0.13 -0.07 0.02 0.20 0.14 -0.03 3 6 0.32 -0.15 -0.03 0.00 0.07 -0.00 -0.05 -0.21 0.01 4 6 -0.04 0.13 0.00 0.12 0.02 -0.01 -0.02 0.40 0.00 5 6 -0.29 -0.10 0.02 -0.08 -0.11 0.00 0.03 -0.22 -0.01 6 6 0.28 -0.01 -0.02 -0.09 0.09 0.02 -0.18 0.13 0.03 7 1 -0.13 0.27 -0.01 0.43 -0.21 -0.07 0.41 -0.21 -0.05 8 1 0.24 0.26 0.01 0.51 0.25 -0.04 0.22 -0.12 -0.03 9 6 0.01 -0.00 -0.00 -0.04 0.02 0.00 0.07 -0.01 -0.01 10 8 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.01 -0.00 11 1 0.01 -0.01 -0.00 0.01 -0.06 0.00 0.00 0.03 0.00 12 8 -0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.04 -0.04 0.01 13 1 -0.49 0.35 0.02 0.36 -0.13 -0.03 -0.20 -0.15 0.03 14 1 -0.17 0.10 0.06 0.38 0.25 -0.06 -0.42 -0.25 0.04 15 1 0.02 -0.10 0.01 -0.04 -0.01 -0.02 0.01 -0.11 -0.00 16 7 -0.02 -0.03 -0.01 0.05 -0.01 0.02 -0.01 -0.04 -0.00 17 8 0.01 0.03 0.01 -0.02 -0.02 -0.01 0.01 0.02 0.01 18 8 0.00 0.01 -0.00 -0.02 0.03 -0.01 -0.01 0.02 -0.00 40 41 42 A A A Frequencies -- 1616.2515 1639.3173 1766.2267 Red. masses -- 14.0104 5.7179 11.4144 Frc consts -- 21.5634 9.0534 20.9796 IR Inten -- 671.3165 214.6713 457.4095 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.11 -0.00 0.08 -0.00 0.00 0.00 0.01 -0.00 2 6 -0.01 0.04 -0.01 -0.27 -0.03 0.02 -0.02 -0.02 0.00 3 6 0.02 -0.04 -0.00 0.33 -0.08 -0.03 0.02 0.03 -0.00 4 6 0.00 0.04 -0.00 -0.21 0.02 0.02 -0.04 -0.08 0.00 5 6 -0.04 -0.04 0.00 0.32 0.07 -0.03 -0.00 0.02 0.00 6 6 0.02 0.04 0.01 -0.27 0.04 0.02 0.00 -0.00 -0.00 7 1 0.09 0.03 -0.02 0.18 -0.25 -0.04 -0.01 0.00 0.00 8 1 0.10 0.04 -0.01 -0.28 -0.33 0.01 -0.02 0.02 0.00 9 6 0.01 0.00 -0.00 0.05 -0.04 -0.00 0.38 0.67 -0.07 10 8 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.01 -0.07 0.00 11 1 0.00 0.00 0.00 -0.01 0.04 -0.00 -0.06 0.37 -0.02 12 8 -0.00 -0.01 0.00 -0.00 0.02 -0.00 -0.25 -0.43 0.05 13 1 -0.07 0.02 0.01 -0.30 0.32 0.02 0.04 0.04 -0.00 14 1 -0.10 0.01 0.02 0.14 0.25 -0.03 0.05 0.03 -0.00 15 1 0.00 0.04 0.00 -0.11 -0.00 0.01 -0.00 0.00 -0.01 16 7 -0.01 0.81 0.01 0.04 0.01 0.01 -0.00 -0.00 -0.00 17 8 -0.14 -0.34 -0.05 -0.01 -0.02 -0.00 0.00 0.00 0.00 18 8 0.15 -0.34 0.04 -0.01 0.01 -0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 2844.2367 3221.2898 3224.1516 Red. masses -- 1.0724 1.0895 1.0904 Frc consts -- 5.1112 6.6611 6.6783 IR Inten -- 171.4824 15.8195 20.9508 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.08 0.00 -0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.00 -0.03 0.05 0.00 0.00 0.00 -0.00 3 6 -0.00 0.00 0.00 -0.03 -0.06 0.00 -0.00 -0.01 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 -0.02 0.04 0.00 6 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.04 -0.07 -0.00 7 1 0.00 0.00 0.00 -0.03 -0.05 0.00 0.44 0.76 0.00 8 1 0.00 0.00 -0.00 -0.02 0.03 0.00 0.24 -0.40 -0.04 9 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 10 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 13 1 0.00 -0.00 -0.00 0.39 0.65 -0.05 0.04 0.07 -0.01 14 1 0.00 -0.00 0.00 0.33 -0.54 -0.01 0.00 -0.00 0.00 15 1 -0.17 -0.01 0.98 0.00 0.00 -0.00 0.00 -0.00 -0.00 16 7 -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 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3230.7445 3235.7434 3722.8853 Red. masses -- 1.0962 1.0963 1.0649 Frc consts -- 6.7416 6.7629 8.6959 IR Inten -- 22.5657 11.3897 249.3395 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 6 0.04 -0.06 -0.00 -0.01 0.01 0.00 -0.00 -0.00 0.00 3 6 -0.03 -0.05 0.00 0.00 0.01 -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 0.01 -0.01 -0.00 0.04 -0.06 -0.01 0.00 0.00 -0.00 6 6 -0.00 -0.00 0.00 -0.02 -0.04 0.00 -0.00 0.00 0.00 7 1 0.01 0.02 -0.00 0.24 0.40 0.00 0.00 -0.00 -0.00 8 1 -0.08 0.12 0.01 -0.46 0.73 0.08 0.00 -0.00 -0.00 9 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.06 -0.00 0.01 11 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.99 0.08 -0.10 12 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 13 1 0.32 0.54 -0.04 -0.05 -0.08 0.01 -0.00 0.00 0.00 14 1 -0.40 0.64 0.01 0.05 -0.09 -0.00 0.00 -0.00 -0.00 15 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 16 7 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 8 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 7 and mass 14.00307 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Molecular mass: 168.02968 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 650.850499 3781.969369 4365.226382 X 0.999981 -0.005102 -0.003520 Y 0.005110 0.999984 0.002290 Z 0.003508 -0.002308 0.999991 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13308 0.02290 0.01984 Rotational constants (GHZ): 2.77290 0.47720 0.41344 Zero-point vibrational energy 333543.6 (Joules/Mol) 79.71884 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 41.15 74.70 109.71 233.43 281.77 (Kelvin) 370.14 416.38 492.86 618.49 675.57 688.18 739.48 830.32 875.83 924.88 939.64 994.02 1092.89 1120.81 1172.80 1203.47 1306.84 1354.58 1412.00 1459.57 1501.65 1530.52 1602.08 1623.71 1628.46 1702.34 1736.69 1879.47 1968.13 1973.57 1990.62 2112.46 2120.44 2181.26 2325.43 2358.61 2541.21 4092.22 4634.72 4638.83 4648.32 4655.51 5356.40 Zero-point correction= 0.127040 (Hartree/Particle) Thermal correction to Energy= 0.137245 Thermal correction to Enthalpy= 0.138189 Thermal correction to Gibbs Free Energy= 0.089497 Sum of electronic and zero-point Energies= -625.746191 Sum of electronic and thermal Energies= -625.735985 Sum of electronic and thermal Enthalpies= -625.735041 Sum of electronic and thermal Free Energies= -625.783734 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 86.123 37.712 102.482 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.753 Vibrational 84.345 31.750 30.465 Vibration 1 0.593 1.984 5.924 Vibration 2 0.596 1.977 4.743 Vibration 3 0.599 1.965 3.985 Vibration 4 0.622 1.889 2.524 Vibration 5 0.636 1.846 2.172 Vibration 6 0.667 1.751 1.680 Vibration 7 0.686 1.693 1.477 Vibration 8 0.722 1.590 1.200 Vibration 9 0.791 1.405 0.859 Vibration 10 0.827 1.318 0.739 Vibration 11 0.835 1.298 0.715 Vibration 12 0.869 1.219 0.624 Vibration 13 0.934 1.081 0.491 Vibration 14 0.968 1.013 0.435 Q Log10(Q) Ln(Q) Total Bot 0.683002D-41 -41.165578 -94.787246 Total V=0 0.185671D+18 17.268744 39.762751 Vib (Bot) 0.679893D-55 -55.167560 -127.028000 Vib (Bot) 1 0.723912D+01 0.859686 1.979499 Vib (Bot) 2 0.398112D+01 0.600006 1.381564 Vib (Bot) 3 0.270232D+01 0.431737 0.994111 Vib (Bot) 4 0.124522D+01 0.095247 0.219314 Vib (Bot) 5 0.101976D+01 0.008496 0.019562 Vib (Bot) 6 0.756012D+00 -0.121471 -0.279698 Vib (Bot) 7 0.661015D+00 -0.179789 -0.413979 Vib (Bot) 8 0.541178D+00 -0.266660 -0.614007 Vib (Bot) 9 0.405370D+00 -0.392149 -0.902955 Vib (Bot) 10 0.359363D+00 -0.444467 -1.023423 Vib (Bot) 11 0.350167D+00 -0.455725 -1.049345 Vib (Bot) 12 0.315792D+00 -0.500599 -1.152671 Vib (Bot) 13 0.264813D+00 -0.577061 -1.328732 Vib (Bot) 14 0.243091D+00 -0.614231 -1.414319 Vib (V=0) 0.184826D+04 3.266762 7.521998 Vib (V=0) 1 0.775636D+01 0.889658 2.048513 Vib (V=0) 2 0.451240D+01 0.654407 1.506829 Vib (V=0) 3 0.324819D+01 0.511641 1.178097 Vib (V=0) 4 0.184186D+01 0.265256 0.610774 Vib (V=0) 5 0.163574D+01 0.213714 0.492094 Vib (V=0) 6 0.140640D+01 0.148108 0.341031 Vib (V=0) 7 0.132882D+01 0.123466 0.284290 Vib (V=0) 8 0.123680D+01 0.092299 0.212527 Vib (V=0) 9 0.114368D+01 0.058305 0.134252 Vib (V=0) 10 0.111574D+01 0.047565 0.109522 Vib (V=0) 11 0.111042D+01 0.045489 0.104742 Vib (V=0) 12 0.109138D+01 0.037974 0.087439 Vib (V=0) 13 0.106580D+01 0.027674 0.063723 Vib (V=0) 14 0.105596D+01 0.023648 0.054452 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856117D+08 7.932533 18.265332 Rotational 0.117341D+07 6.069449 13.975422 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000535 -0.000011333 0.000005036 2 6 -0.000000972 0.000011713 0.000003877 3 6 0.000003350 0.000017243 0.000003518 4 6 -0.000002259 0.000007217 -0.000003273 5 6 0.000000514 -0.000010630 -0.000002500 6 6 -0.000002178 -0.000016004 -0.000001608 7 1 -0.000003884 -0.000031601 -0.000001965 8 1 -0.000002288 -0.000018151 -0.000005231 9 6 0.000003572 0.000014732 -0.000003400 10 8 0.000001005 0.000004203 -0.000004333 11 1 0.000001609 0.000010001 -0.000006640 12 8 0.000004910 0.000029809 -0.000000735 13 1 0.000003899 0.000030381 0.000003073 14 1 0.000001925 0.000017777 0.000006169 15 1 -0.000004018 -0.000008316 0.000018017 16 7 -0.000002251 -0.000014626 -0.000001544 17 8 -0.000003940 -0.000027850 -0.000007983 18 8 0.000000471 -0.000004563 -0.000000478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031601 RMS 0.000011064 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002860 RMS 0.000000774 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 --- 0.00083 0.00175 0.00848 0.01039 0.01332 Eigenvalues --- 0.01825 0.02031 0.02088 0.02281 0.02421 Eigenvalues --- 0.02519 0.02783 0.04322 0.04924 0.06495 Eigenvalues --- 0.07662 0.10710 0.11008 0.11502 0.12345 Eigenvalues --- 0.15017 0.16070 0.16274 0.19040 0.19260 Eigenvalues --- 0.20015 0.20768 0.22453 0.25583 0.27191 Eigenvalues --- 0.28099 0.30181 0.31047 0.35226 0.36407 Eigenvalues --- 0.36737 0.36780 0.37051 0.37325 0.37867 Eigenvalues --- 0.41864 0.44354 0.45144 0.50514 0.53286 Eigenvalues --- 0.58529 0.80321 0.85894 Angle between quadratic step and forces= 68.60 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002689 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76981 -0.00000 0.00000 -0.00000 -0.00000 2.76981 R2 2.76888 0.00000 0.00000 0.00000 0.00000 2.76889 R3 2.11542 -0.00000 0.00000 -0.00001 -0.00001 2.11541 R4 2.92264 0.00000 0.00000 0.00001 0.00001 2.92265 R5 2.57607 0.00000 0.00000 0.00000 0.00000 2.57607 R6 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R7 2.65992 -0.00000 0.00000 -0.00000 -0.00000 2.65992 R8 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R9 2.66193 -0.00000 0.00000 -0.00000 -0.00000 2.66193 R10 2.86355 0.00000 0.00000 0.00001 0.00001 2.86355 R11 2.57825 -0.00000 0.00000 -0.00000 -0.00000 2.57825 R12 2.04044 -0.00000 0.00000 -0.00000 -0.00000 2.04044 R13 2.04345 -0.00000 0.00000 -0.00000 -0.00000 2.04345 R14 2.51201 -0.00000 0.00000 -0.00000 -0.00000 2.51201 R15 2.27512 0.00000 0.00000 0.00000 0.00000 2.27513 R16 1.83883 -0.00000 0.00000 -0.00000 -0.00000 1.83883 R17 2.28952 0.00000 0.00000 0.00000 0.00000 2.28952 R18 2.28947 -0.00000 0.00000 -0.00000 -0.00000 2.28947 A1 2.06037 0.00000 0.00000 0.00000 0.00000 2.06037 A2 1.78282 0.00000 0.00000 0.00001 0.00001 1.78282 A3 2.00220 -0.00000 0.00000 -0.00001 -0.00001 2.00219 A4 1.78161 0.00000 0.00000 0.00001 0.00001 1.78162 A5 2.00212 0.00000 0.00000 0.00000 0.00000 2.00212 A6 1.77337 -0.00000 0.00000 -0.00001 -0.00001 1.77336 A7 2.08266 -0.00000 0.00000 -0.00000 -0.00000 2.08266 A8 2.06769 0.00000 0.00000 0.00000 0.00000 2.06769 A9 2.13034 0.00000 0.00000 0.00000 0.00000 2.13035 A10 2.09076 -0.00000 0.00000 -0.00000 -0.00000 2.09076 A11 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A12 2.07923 0.00000 0.00000 0.00000 0.00000 2.07923 A13 2.13771 0.00000 0.00000 0.00001 0.00001 2.13772 A14 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 A15 2.10763 -0.00000 0.00000 -0.00000 -0.00000 2.10763 A16 2.08704 -0.00000 0.00000 -0.00000 -0.00000 2.08703 A17 2.09408 0.00000 0.00000 0.00000 0.00000 2.09408 A18 2.10139 0.00000 0.00000 0.00000 0.00000 2.10140 A19 2.08501 -0.00000 0.00000 -0.00000 -0.00000 2.08501 A20 2.06774 0.00000 0.00000 0.00000 0.00000 2.06774 A21 2.12796 0.00000 0.00000 0.00000 0.00000 2.12796 A22 1.95745 -0.00000 0.00000 -0.00000 -0.00000 1.95745 A23 2.13004 0.00000 0.00000 0.00000 0.00000 2.13004 A24 2.19569 -0.00000 0.00000 -0.00000 -0.00000 2.19569 A25 1.90845 -0.00000 0.00000 0.00000 0.00000 1.90845 A26 2.03199 0.00000 0.00000 0.00001 0.00001 2.03200 A27 2.03118 -0.00000 0.00000 -0.00001 -0.00001 2.03117 A28 2.21959 0.00000 0.00000 0.00000 0.00000 2.21959 D1 -0.22481 -0.00000 0.00000 -0.00002 -0.00002 -0.22483 D2 2.99098 -0.00000 0.00000 -0.00001 -0.00001 2.99097 D3 1.71129 0.00000 0.00000 0.00000 0.00000 1.71129 D4 -1.35610 0.00000 0.00000 0.00001 0.00001 -1.35609 D5 -2.66941 -0.00000 0.00000 -0.00001 -0.00001 -2.66942 D6 0.54639 -0.00000 0.00000 0.00000 0.00000 0.54639 D7 0.22676 0.00000 0.00000 0.00002 0.00002 0.22679 D8 -2.98881 0.00000 0.00000 0.00000 0.00000 -2.98881 D9 -1.71001 -0.00000 0.00000 0.00000 0.00000 -1.71001 D10 1.35760 -0.00000 0.00000 -0.00002 -0.00002 1.35758 D11 2.67139 -0.00000 0.00000 0.00001 0.00001 2.67140 D12 -0.54418 -0.00000 0.00000 -0.00001 -0.00001 -0.54420 D13 2.81788 0.00000 0.00000 0.00003 0.00003 2.81792 D14 -0.35283 0.00000 0.00000 0.00003 0.00003 -0.35280 D15 0.34967 0.00000 0.00000 0.00004 0.00004 0.34971 D16 -2.82104 0.00000 0.00000 0.00004 0.00004 -2.82100 D17 -1.55710 -0.00000 0.00000 0.00003 0.00003 -1.55706 D18 1.55537 -0.00000 0.00000 0.00003 0.00003 1.55541 D19 0.10875 -0.00000 0.00000 -0.00000 -0.00000 0.10875 D20 -3.07060 0.00000 0.00000 0.00001 0.00001 -3.07059 D21 -3.10982 -0.00000 0.00000 -0.00001 -0.00001 -3.10983 D22 -0.00598 -0.00000 0.00000 -0.00000 -0.00000 -0.00598 D23 0.01132 0.00000 0.00000 0.00002 0.00002 0.01135 D24 3.11901 0.00000 0.00000 0.00004 0.00004 3.11905 D25 -3.09324 -0.00000 0.00000 0.00001 0.00001 -3.09322 D26 0.01445 0.00000 0.00000 0.00003 0.00003 0.01448 D27 -0.00964 -0.00000 0.00000 -0.00002 -0.00002 -0.00966 D28 3.09278 -0.00000 0.00000 -0.00001 -0.00001 3.09277 D29 -3.11599 -0.00000 0.00000 -0.00004 -0.00004 -3.11603 D30 -0.01358 -0.00000 0.00000 -0.00003 -0.00003 -0.01360 D31 3.09557 -0.00000 0.00000 0.00000 0.00000 3.09557 D32 -0.04467 -0.00000 0.00000 0.00001 0.00001 -0.04467 D33 -0.07930 0.00000 0.00000 0.00002 0.00002 -0.07929 D34 3.06364 0.00000 0.00000 0.00002 0.00002 3.06366 D35 -0.11215 -0.00000 0.00000 -0.00000 -0.00000 -0.11215 D36 3.10607 0.00000 0.00000 0.00002 0.00002 3.10609 D37 3.06878 -0.00000 0.00000 -0.00001 -0.00001 3.06877 D38 0.00382 -0.00000 0.00000 0.00001 0.00001 0.00383 D39 -3.13910 0.00000 0.00000 0.00001 0.00001 -3.13909 D40 0.00108 -0.00000 0.00000 0.00000 0.00000 0.00109 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000112 0.001800 YES RMS Displacement 0.000027 0.001200 YES Predicted change in Energy=-1.811944D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4657 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4652 -DE/DX = 0.0 ! ! R3 R(1,15) 1.1194 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5466 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3632 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0812 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4076 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0805 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4086 -DE/DX = 0.0 ! ! R10 R(4,9) 1.5153 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3644 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0798 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0813 -DE/DX = 0.0 ! ! R14 R(9,10) 1.3293 -DE/DX = 0.0 ! ! R15 R(9,12) 1.2039 -DE/DX = 0.0 ! ! R16 R(10,11) 0.9731 -DE/DX = 0.0 ! ! R17 R(16,17) 1.2116 -DE/DX = 0.0 ! ! R18 R(16,18) 1.2115 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.0504 -DE/DX = 0.0 ! ! A2 A(2,1,15) 102.1478 -DE/DX = 0.0 ! ! A3 A(2,1,16) 114.7177 -DE/DX = 0.0 ! ! A4 A(6,1,15) 102.0787 -DE/DX = 0.0 ! ! A5 A(6,1,16) 114.7128 -DE/DX = 0.0 ! ! A6 A(15,1,16) 101.6068 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.3276 -DE/DX = 0.0 ! ! A8 A(1,2,14) 118.47 -DE/DX = 0.0 ! ! A9 A(3,2,14) 122.0597 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.7918 -DE/DX = 0.0 ! ! A11 A(2,3,13) 121.0423 -DE/DX = 0.0 ! ! A12 A(4,3,13) 119.1311 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.482 -DE/DX = 0.0 ! ! A14 A(3,4,9) 116.7306 -DE/DX = 0.0 ! ! A15 A(5,4,9) 120.7586 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.5785 -DE/DX = 0.0 ! ! A17 A(4,5,8) 119.9822 -DE/DX = 0.0 ! ! A18 A(6,5,8) 120.4009 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.4624 -DE/DX = 0.0 ! ! A20 A(1,6,7) 118.473 -DE/DX = 0.0 ! ! A21 A(5,6,7) 121.9232 -DE/DX = 0.0 ! ! A22 A(4,9,10) 112.1536 -DE/DX = 0.0 ! ! A23 A(4,9,12) 122.0424 -DE/DX = 0.0 ! ! A24 A(10,9,12) 125.804 -DE/DX = 0.0 ! ! A25 A(9,10,11) 109.3459 -DE/DX = 0.0 ! ! A26 A(1,16,17) 116.4246 -DE/DX = 0.0 ! ! A27 A(1,16,18) 116.378 -DE/DX = 0.0 ! ! A28 A(17,16,18) 127.173 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -12.8808 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) 171.3706 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 98.0495 -DE/DX = 0.0 ! ! D4 D(15,1,2,14) -77.699 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) -152.9457 -DE/DX = 0.0 ! ! D6 D(16,1,2,14) 31.3057 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 12.9927 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) -171.2463 -DE/DX = 0.0 ! ! D9 D(15,1,6,5) -97.9764 -DE/DX = 0.0 ! ! D10 D(15,1,6,7) 77.7846 -DE/DX = 0.0 ! ! D11 D(16,1,6,5) 153.0595 -DE/DX = 0.0 ! ! D12 D(16,1,6,7) -31.1795 -DE/DX = 0.0 ! ! D13 D(2,1,16,17) 161.4528 -DE/DX = 0.0 ! ! D14 D(2,1,16,18) -20.2157 -DE/DX = 0.0 ! ! D15 D(6,1,16,17) 20.0346 -DE/DX = 0.0 ! ! D16 D(6,1,16,18) -161.6339 -DE/DX = 0.0 ! ! D17 D(15,1,16,17) -89.2151 -DE/DX = 0.0 ! ! D18 D(15,1,16,18) 89.1163 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 6.2307 -DE/DX = 0.0 ! ! D20 D(1,2,3,13) -175.9326 -DE/DX = 0.0 ! ! D21 D(14,2,3,4) -178.1794 -DE/DX = 0.0 ! ! D22 D(14,2,3,13) -0.3427 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) 0.6487 -DE/DX = 0.0 ! ! D24 D(2,3,4,9) 178.7062 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -177.2294 -DE/DX = 0.0 ! ! D26 D(13,3,4,9) 0.8281 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) -0.5522 -DE/DX = 0.0 ! ! D28 D(3,4,5,8) 177.2032 -DE/DX = 0.0 ! ! D29 D(9,4,5,6) -178.5333 -DE/DX = 0.0 ! ! D30 D(9,4,5,8) -0.7778 -DE/DX = 0.0 ! ! D31 D(3,4,9,10) 177.3631 -DE/DX = 0.0 ! ! D32 D(3,4,9,12) -2.5596 -DE/DX = 0.0 ! ! D33 D(5,4,9,10) -4.5437 -DE/DX = 0.0 ! ! D34 D(5,4,9,12) 175.5335 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) -6.4257 -DE/DX = 0.0 ! ! D36 D(4,5,6,7) 177.9648 -DE/DX = 0.0 ! ! D37 D(8,5,6,1) 175.8284 -DE/DX = 0.0 ! ! D38 D(8,5,6,7) 0.2189 -DE/DX = 0.0 ! ! D39 D(4,9,10,11) -179.8571 -DE/DX = 0.0 ! ! D40 D(12,9,10,11) 0.0622 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.168297D+01 0.427767D+01 0.142688D+02 x 0.128131D+01 0.325677D+01 0.108634D+02 y -0.106159D+01 -0.269829D+01 -0.900053D+01 z -0.252257D+00 -0.641173D+00 -0.213872D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.138411D+03 0.205105D+02 0.228210D+02 aniso 0.107089D+03 0.158689D+02 0.176566D+02 xx 0.179088D+03 0.265380D+02 0.295275D+02 yx -0.496103D+01 -0.735149D+00 -0.817964D+00 yy 0.720175D+02 0.106719D+02 0.118741D+02 zx 0.175332D+02 0.259816D+01 0.289084D+01 zy -0.113397D+02 -0.168038D+01 -0.186967D+01 zz 0.164129D+03 0.243215D+02 0.270613D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.06854777 -0.08147918 -0.07380356 6 2.16843538 1.67161276 -0.50853532 6 4.22454189 1.58657862 1.04108487 6 4.42080330 -0.33257694 2.87234277 6 2.56810933 -2.22090087 3.16837703 6 0.48228548 -2.20606294 1.65295080 1 -0.95364326 -3.65467432 1.77680223 1 2.83673584 -3.70670619 4.54082508 6 6.78677356 -0.33657301 4.48543454 8 6.74576643 -2.15057859 6.22264865 1 8.29323911 -2.08025355 7.21344030 8 8.46570020 1.16592732 4.16938573 1 5.74649950 2.93381115 0.84603473 1 1.97259301 3.08162860 -1.97427410 1 -1.29277778 1.11606494 1.01600737 7 -1.49532125 -0.72988932 -2.45618116 8 -2.78862768 -2.61579925 -2.34386703 8 -1.33702783 0.73669131 -4.20711385 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.168297D+01 0.427767D+01 0.142688D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.168297D+01 0.427767D+01 0.142688D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.138411D+03 0.205105D+02 0.228210D+02 aniso 0.107089D+03 0.158689D+02 0.176566D+02 xx 0.155715D+03 0.230745D+02 0.256739D+02 yx 0.271029D+02 0.401624D+01 0.446867D+01 yy 0.124751D+03 0.184863D+02 0.205687D+02 zx 0.449038D+02 0.665406D+01 0.740364D+01 zy -0.286727D+02 -0.424886D+01 -0.472749D+01 zz 0.134768D+03 0.199706D+02 0.222203D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\Freq\RB3LYP\6-311+G(2d,p)\C7H6N1O4(1+)\ESSELMAN\2 4-May-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -311+G(2d,p) Freq\\C7H6O4N(+1) para arenium nitration of benzoic acid (H2O)\\1,1\C,0.006261876,0.0679824022,0.0062732803\C,-0.005266823,0.07 04960722,1.4719464543\C,1.1774217096,0.037080209,2.1490256116\C,2.3908 611524,0.1333460717,1.4422368256\C,2.4412680331,0.2785605071,0.0420154 189\C,1.2800710478,0.3182874536,-0.6731799028\H,1.2732981671,0.4609136 978,-1.7450607272\H,3.393076407,0.394000185,-0.4545757606\C,3.66252774 47,0.119181132,2.2661714396\O,4.7525739002,0.1580112631,1.5063487164\H ,5.5423042095,0.1449538872,2.0746900713\O,3.6437262218,0.075765003,3.4 691851612\H,1.2004914045,-0.0276830097,3.2273735311\H,-0.9588101517,0. 028510802,1.9799625642\H,-0.1765831021,-1.0110894323,-0.2288889841\N,- 1.220659614,0.7419807501,-0.6512600713\O,-1.0980065173,1.0713140404,-1 .8107344098\O,-2.2086701915,0.8538838863,0.0409342053\\Version=ES64L-G 16RevC.01\State=1-A\HF=-625.8732307\RMSD=7.096e-09\RMSF=1.106e-05\Zero Point=0.1270401\Thermal=0.1372452\ETot=-625.7359855\HTot=-625.7350413\ GTot=-625.783734\Dipole=1.2813137,-1.0615898,-0.2522568\DipoleDeriv=-0 .5172358,0.0433112,-0.3098144,-0.3900993,-0.0604755,-0.2524312,-0.3488 729,0.0199002,-0.2207663,0.6424003,0.114382,-0.1948008,0.1871584,0.049 4149,0.0775382,0.8690272,0.0844039,0.105542,-1.3856301,-0.0844741,0.41 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HEAVEN'S NET CASTS WIDE. THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. -- LAO-TSU Job cpu time: 0 days 1 hours 15 minutes 20.8 seconds. Elapsed time: 0 days 0 hours 4 minutes 44.9 seconds. File lengths (MBytes): RWF= 259 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 16 at Sat May 24 07:58:11 2025.