Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/384990/Gau-30675.inp" -scrdir="/scratch/webmo-1704971/384990/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 30676. 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 12-May-2026 ****************************************** %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; -------------------------------------------------- C7H5O3N 2-nitrobenzaldehyde isomer 2 (toluene 383) -------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 N 6 B6 1 A5 2 D4 0 O 7 B7 6 A6 1 D5 0 O 7 B8 6 A7 1 D6 0 C 5 B9 6 A8 1 D7 0 O 10 B10 5 A9 6 D8 0 H 10 B11 5 A10 6 D9 0 H 4 B12 5 A11 6 D10 0 H 3 B13 4 A12 5 D11 0 H 2 B14 1 A13 6 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.38826 B2 1.39184 B3 1.38769 B4 1.39644 B5 1.38728 B6 1.47588 B7 1.22648 B8 1.2234 B9 1.49992 B10 1.20758 B11 1.09899 B12 1.08251 B13 1.08301 B14 1.08274 B15 1.08076 A1 119.96489 A2 120.08908 A3 121.24191 A4 119.18833 A5 116.75893 A6 117.50582 A7 117.54998 A8 125.22499 A9 121.80291 A10 117.07749 A11 117.60185 A12 119.83362 A13 119.63104 A14 121.56622 D1 -0.39647 D2 0.84053 D3 -0.62363 D4 -176.44986 D5 149.34445 D6 -29.70459 D7 174.63923 D8 164.47383 D9 -18.0505 D10 179.26264 D11 -179.61546 D12 179.11667 D13 -179.66071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3883 estimate D2E/DX2 ! ! R2 R(1,6) 1.3873 estimate D2E/DX2 ! ! R3 R(1,16) 1.0808 estimate D2E/DX2 ! ! R4 R(2,3) 1.3918 estimate D2E/DX2 ! ! R5 R(2,15) 1.0827 estimate D2E/DX2 ! ! R6 R(3,4) 1.3877 estimate D2E/DX2 ! ! R7 R(3,14) 1.083 estimate D2E/DX2 ! ! R8 R(4,5) 1.3964 estimate D2E/DX2 ! ! R9 R(4,13) 1.0825 estimate D2E/DX2 ! ! R10 R(5,6) 1.4003 estimate D2E/DX2 ! ! R11 R(5,10) 1.4999 estimate D2E/DX2 ! ! R12 R(6,7) 1.4759 estimate D2E/DX2 ! ! R13 R(7,8) 1.2265 estimate D2E/DX2 ! ! R14 R(7,9) 1.2234 estimate D2E/DX2 ! ! R15 R(10,11) 1.2076 estimate D2E/DX2 ! ! R16 R(10,12) 1.099 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.1883 estimate D2E/DX2 ! ! A2 A(2,1,16) 121.5662 estimate D2E/DX2 ! ! A3 A(6,1,16) 119.2385 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.9649 estimate D2E/DX2 ! ! A5 A(1,2,15) 119.631 estimate D2E/DX2 ! ! A6 A(3,2,15) 120.4036 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0891 estimate D2E/DX2 ! ! A8 A(2,3,14) 120.0757 estimate D2E/DX2 ! ! A9 A(4,3,14) 119.8336 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.2419 estimate D2E/DX2 ! ! A11 A(3,4,13) 121.1544 estimate D2E/DX2 ! ! A12 A(5,4,13) 117.6019 estimate D2E/DX2 ! ! A13 A(4,5,6) 117.3471 estimate D2E/DX2 ! ! A14 A(4,5,10) 117.2803 estimate D2E/DX2 ! ! A15 A(6,5,10) 125.225 estimate D2E/DX2 ! ! A16 A(1,6,5) 122.1559 estimate D2E/DX2 ! ! A17 A(1,6,7) 116.7589 estimate D2E/DX2 ! ! A18 A(5,6,7) 121.0444 estimate D2E/DX2 ! ! A19 A(6,7,8) 117.5058 estimate D2E/DX2 ! ! A20 A(6,7,9) 117.55 estimate D2E/DX2 ! ! A21 A(8,7,9) 124.9366 estimate D2E/DX2 ! ! A22 A(5,10,11) 121.8029 estimate D2E/DX2 ! ! A23 A(5,10,12) 117.0775 estimate D2E/DX2 ! ! A24 A(11,10,12) 121.0705 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.6236 estimate D2E/DX2 ! ! D2 D(6,1,2,15) 179.1167 estimate D2E/DX2 ! ! D3 D(16,1,2,3) -179.6607 estimate D2E/DX2 ! ! D4 D(16,1,2,15) 0.0796 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 1.2484 estimate D2E/DX2 ! ! D6 D(2,1,6,7) -176.4499 estimate D2E/DX2 ! ! D7 D(16,1,6,5) -179.6918 estimate D2E/DX2 ! ! D8 D(16,1,6,7) 2.6099 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.3965 estimate D2E/DX2 ! ! D10 D(1,2,3,14) -179.9394 estimate D2E/DX2 ! ! D11 D(15,2,3,4) 179.8653 estimate D2E/DX2 ! ! D12 D(15,2,3,14) 0.3224 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.8405 estimate D2E/DX2 ! ! D14 D(2,3,4,13) -178.6488 estimate D2E/DX2 ! ! D15 D(14,3,4,5) -179.6155 estimate D2E/DX2 ! ! D16 D(14,3,4,13) 0.8953 estimate D2E/DX2 ! ! D17 D(3,4,5,6) -0.2442 estimate D2E/DX2 ! ! D18 D(3,4,5,10) -176.0618 estimate D2E/DX2 ! ! D19 D(13,4,5,6) 179.2626 estimate D2E/DX2 ! ! D20 D(13,4,5,10) 3.445 estimate D2E/DX2 ! ! D21 D(4,5,6,1) -0.8097 estimate D2E/DX2 ! ! D22 D(4,5,6,7) 176.7915 estimate D2E/DX2 ! ! D23 D(10,5,6,1) 174.6392 estimate D2E/DX2 ! ! D24 D(10,5,6,7) -7.7596 estimate D2E/DX2 ! ! D25 D(4,5,10,11) -20.0745 estimate D2E/DX2 ! ! D26 D(4,5,10,12) 157.4012 estimate D2E/DX2 ! ! D27 D(6,5,10,11) 164.4738 estimate D2E/DX2 ! ! D28 D(6,5,10,12) -18.0505 estimate D2E/DX2 ! ! D29 D(1,6,7,8) 149.3445 estimate D2E/DX2 ! ! D30 D(1,6,7,9) -29.7046 estimate D2E/DX2 ! ! D31 D(5,6,7,8) -28.3812 estimate D2E/DX2 ! ! D32 D(5,6,7,9) 152.5698 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= 82 maximum allowed number of steps= 100. 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 1.388259 3 6 0 1.205798 0.000000 2.083442 4 6 0 2.408208 -0.008308 1.390757 5 6 0 2.439899 0.000728 -0.005293 6 6 0 1.211053 0.013182 -0.676551 7 7 0 1.148841 0.094112 -2.148897 8 8 0 2.070500 0.663008 -2.724367 9 8 0 0.173473 -0.395436 -2.701801 10 6 0 3.784039 -0.100906 -0.663111 11 8 0 4.803171 0.166408 -0.073059 12 1 0 3.808046 -0.471483 -1.697455 13 1 0 3.355704 -0.030294 1.913816 14 1 0 1.207894 -0.000992 3.166450 15 1 0 -0.941133 0.004266 1.923578 16 1 0 -0.920832 0.005453 -0.565761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388259 0.000000 3 C 2.407215 1.391844 0.000000 4 C 2.780960 2.408223 1.387685 0.000000 5 C 2.439905 2.809821 2.426071 1.396440 0.000000 6 C 1.387279 2.393797 2.760030 2.389017 1.400287 7 N 2.438535 3.720238 4.233769 3.758410 2.504114 8 O 3.485502 4.651907 4.929738 4.183176 2.822841 9 O 2.736090 4.112791 4.911274 4.678989 3.544684 10 C 3.843027 4.305492 3.768430 2.473836 1.499923 11 O 4.806608 5.023305 4.197532 2.812318 2.370041 12 H 4.195815 4.923936 4.614020 3.422154 2.226706 13 H 3.863206 3.396745 2.156800 1.082508 2.126651 14 H 3.389014 2.149645 1.083010 2.143337 3.402616 15 H 2.141472 1.082735 2.152880 3.391480 3.892548 16 H 1.080762 2.160129 3.397185 3.861432 3.407148 6 7 8 9 10 6 C 0.000000 7 N 1.475880 0.000000 8 O 2.313973 1.226484 0.000000 9 O 2.311964 1.223399 2.172447 0.000000 10 C 2.575550 3.031478 2.787213 4.156825 0.000000 11 O 3.645681 4.203386 3.839731 5.353509 1.207579 12 H 2.832229 2.755915 2.315315 3.771553 1.098986 13 H 3.363246 4.625079 4.862629 5.618171 2.613238 14 H 3.843029 5.316526 5.990552 5.971765 4.616498 15 H 3.375300 4.578331 5.577388 4.774540 5.387882 16 H 2.134775 2.607245 3.747001 2.433285 4.707080 11 12 13 14 15 11 O 0.000000 12 H 2.008941 0.000000 13 H 2.466074 3.666135 0.000000 14 H 4.842361 5.535317 2.486572 0.000000 15 H 6.083574 5.991070 4.296987 2.482555 0.000000 16 H 5.747423 4.885743 4.943515 4.296617 2.489422 16 16 H 0.000000 Stoichiometry C7H5NO3 Framework group C1[X(C7H5NO3)] Deg. of freedom 42 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 -0.088982 -1.807560 0.049341 2 6 0 1.242477 -2.198925 0.085594 3 6 0 2.250262 -1.239562 0.050642 4 6 0 1.926108 0.107397 -0.028701 5 6 0 0.596026 0.531773 -0.057529 6 6 0 -0.395487 -0.455801 -0.008499 7 7 0 -1.826208 -0.096322 0.036616 8 8 0 -2.124625 0.977234 0.549146 9 8 0 -2.626189 -0.899303 -0.423771 10 6 0 0.346577 2.000072 -0.235407 11 8 0 1.197366 2.823483 0.002081 12 1 0 -0.633986 2.296276 -0.633566 13 1 0 2.696030 0.866700 -0.078728 14 1 0 3.289563 -1.542915 0.077841 15 1 0 1.489652 -3.251379 0.145283 16 1 0 -0.892109 -2.530096 0.080568 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4070507 1.2179475 0.6683949 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.6241762185 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 16. 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 -0.088982 -1.807560 0.049341 2 C 2 1.9255 1.100 1.242477 -2.198925 0.085594 3 C 3 1.9255 1.100 2.250262 -1.239562 0.050642 4 C 4 1.9255 1.100 1.926108 0.107397 -0.028701 5 C 5 1.9255 1.100 0.596026 0.531773 -0.057529 6 C 6 1.9255 1.100 -0.395487 -0.455801 -0.008499 7 N 7 1.8300 1.100 -1.826208 -0.096322 0.036616 8 O 8 1.7500 1.100 -2.124625 0.977234 0.549146 9 O 9 1.7500 1.100 -2.626189 -0.899303 -0.423771 10 C 10 1.9255 1.100 0.346577 2.000072 -0.235407 11 O 11 1.7500 1.100 1.197366 2.823483 0.002081 12 H 12 1.4430 1.100 -0.633986 2.296276 -0.633566 13 H 13 1.4430 1.100 2.696030 0.866700 -0.078728 14 H 14 1.4430 1.100 3.289563 -1.542915 0.077841 15 H 15 1.4430 1.100 1.489652 -3.251379 0.145283 16 H 16 1.4430 1.100 -0.892109 -2.530096 0.080568 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 327 RedAO= T EigKep= 1.44D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 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= 6660300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1318. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1129 379. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 209. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1141 457. Error on total polarization charges = 0.01256 SCF Done: E(RB3LYP) = -550.246746639 A.U. after 14 cycles NFock= 14 Conv=0.90D-08 -V/T= 2.0037 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18543 -19.18488 -19.14525 -14.57783 -10.28407 Alpha occ. eigenvalues -- -10.26066 -10.22451 -10.21341 -10.20846 -10.20825 Alpha occ. eigenvalues -- -10.20662 -1.26018 -1.08790 -1.07720 -0.91156 Alpha occ. eigenvalues -- -0.82719 -0.79853 -0.72710 -0.67537 -0.62569 Alpha occ. eigenvalues -- -0.61272 -0.57615 -0.56366 -0.54656 -0.52509 Alpha occ. eigenvalues -- -0.50407 -0.47848 -0.46592 -0.46550 -0.43393 Alpha occ. eigenvalues -- -0.40586 -0.39634 -0.38913 -0.34683 -0.34184 Alpha occ. eigenvalues -- -0.33237 -0.29520 -0.29250 -0.28603 Alpha virt. eigenvalues -- -0.11881 -0.08372 -0.03278 -0.00139 0.00486 Alpha virt. eigenvalues -- 0.02025 0.02421 0.04167 0.04339 0.04655 Alpha virt. eigenvalues -- 0.05141 0.07030 0.07678 0.07906 0.08508 Alpha virt. eigenvalues -- 0.10091 0.10846 0.11500 0.12175 0.12720 Alpha virt. eigenvalues -- 0.12898 0.13312 0.13642 0.14429 0.15877 Alpha virt. eigenvalues -- 0.16254 0.17536 0.17592 0.18198 0.18548 Alpha virt. eigenvalues -- 0.18929 0.19506 0.19913 0.20443 0.21041 Alpha virt. eigenvalues -- 0.21570 0.21953 0.22202 0.22781 0.24667 Alpha virt. eigenvalues -- 0.24913 0.24976 0.25894 0.26494 0.26813 Alpha virt. eigenvalues -- 0.27238 0.28389 0.28600 0.28911 0.29580 Alpha virt. eigenvalues -- 0.29781 0.30337 0.32149 0.32595 0.33006 Alpha virt. eigenvalues -- 0.34752 0.35072 0.36994 0.38551 0.40051 Alpha virt. eigenvalues -- 0.42129 0.42902 0.46264 0.46357 0.48153 Alpha virt. eigenvalues -- 0.49050 0.49795 0.51047 0.51190 0.51983 Alpha virt. eigenvalues -- 0.53504 0.54616 0.56151 0.57335 0.58577 Alpha virt. eigenvalues -- 0.59455 0.60674 0.61131 0.61786 0.62443 Alpha virt. eigenvalues -- 0.62896 0.63822 0.65548 0.67940 0.68212 Alpha virt. eigenvalues -- 0.69274 0.70061 0.70784 0.73232 0.74245 Alpha virt. eigenvalues -- 0.75719 0.77576 0.78361 0.78729 0.79349 Alpha virt. eigenvalues -- 0.80122 0.80559 0.82400 0.84596 0.85257 Alpha virt. eigenvalues -- 0.85711 0.87683 0.89775 0.90865 0.94696 Alpha virt. eigenvalues -- 0.96370 0.98731 0.99335 1.00050 1.03018 Alpha virt. eigenvalues -- 1.03995 1.05980 1.07521 1.08126 1.08733 Alpha virt. eigenvalues -- 1.11334 1.12129 1.13441 1.13773 1.15975 Alpha virt. eigenvalues -- 1.16292 1.16884 1.19826 1.20265 1.22431 Alpha virt. eigenvalues -- 1.23865 1.25289 1.26458 1.27635 1.29521 Alpha virt. eigenvalues -- 1.30654 1.31881 1.32330 1.35321 1.36077 Alpha virt. eigenvalues -- 1.37984 1.40789 1.45647 1.47624 1.50065 Alpha virt. eigenvalues -- 1.51182 1.52494 1.54118 1.56442 1.58678 Alpha virt. eigenvalues -- 1.60051 1.61034 1.62700 1.63766 1.66298 Alpha virt. eigenvalues -- 1.67327 1.69498 1.71654 1.72988 1.75502 Alpha virt. eigenvalues -- 1.78707 1.81698 1.82136 1.83493 1.88837 Alpha virt. eigenvalues -- 1.91719 1.93542 1.96338 1.99956 2.06475 Alpha virt. eigenvalues -- 2.08511 2.15724 2.16638 2.18514 2.23780 Alpha virt. eigenvalues -- 2.28018 2.34333 2.38799 2.44063 2.47983 Alpha virt. eigenvalues -- 2.52546 2.53988 2.58902 2.60348 2.62332 Alpha virt. eigenvalues -- 2.63178 2.65661 2.66653 2.68808 2.73595 Alpha virt. eigenvalues -- 2.74885 2.77433 2.79093 2.82542 2.83399 Alpha virt. eigenvalues -- 2.86503 2.89685 2.91889 2.92789 3.01953 Alpha virt. eigenvalues -- 3.08313 3.09058 3.10943 3.11617 3.13560 Alpha virt. eigenvalues -- 3.16874 3.21536 3.23019 3.26076 3.27622 Alpha virt. eigenvalues -- 3.29837 3.31509 3.34093 3.35637 3.39053 Alpha virt. eigenvalues -- 3.42265 3.43503 3.44937 3.45501 3.47844 Alpha virt. eigenvalues -- 3.51378 3.53443 3.55423 3.57093 3.58085 Alpha virt. eigenvalues -- 3.59951 3.60231 3.61491 3.64705 3.68830 Alpha virt. eigenvalues -- 3.70786 3.74612 3.76231 3.76355 3.81960 Alpha virt. eigenvalues -- 3.83931 3.86171 3.89986 3.91957 3.94198 Alpha virt. eigenvalues -- 3.96352 4.01241 4.02180 4.10736 4.19627 Alpha virt. eigenvalues -- 4.30975 4.39022 4.54585 4.58813 4.64325 Alpha virt. eigenvalues -- 4.75949 4.81947 4.83210 4.86309 4.98989 Alpha virt. eigenvalues -- 5.01225 5.03346 5.04045 5.05533 5.09992 Alpha virt. eigenvalues -- 5.22352 5.28928 5.40093 5.42010 5.93998 Alpha virt. eigenvalues -- 6.00161 6.29410 6.72491 6.76332 6.78236 Alpha virt. eigenvalues -- 6.78888 6.80503 6.84197 6.91414 6.96535 Alpha virt. eigenvalues -- 7.00324 7.01834 7.13348 7.18704 7.22290 Alpha virt. eigenvalues -- 7.23211 7.24848 23.63679 23.93096 23.98828 Alpha virt. eigenvalues -- 24.04880 24.09379 24.12673 24.20141 35.55020 Alpha virt. eigenvalues -- 49.91894 49.96359 50.00181 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 12.189194 -1.373688 1.212798 -3.101867 -0.137245 -4.058879 2 C -1.373688 6.376862 -0.261634 1.522252 -0.787385 0.414347 3 C 1.212798 -0.261634 6.376204 -1.409492 0.375772 -0.810140 4 C -3.101867 1.522252 -1.409492 11.140028 -2.065673 1.197705 5 C -0.137245 -0.787385 0.375772 -2.065673 10.728062 -3.177984 6 C -4.058879 0.414347 -0.810140 1.197705 -3.177984 14.185429 7 N -0.173438 0.011227 0.007212 0.075623 -0.188987 0.353657 8 O 0.177463 -0.012761 -0.004918 -0.038532 -0.090789 -0.162363 9 O -0.010652 0.068920 0.007654 -0.045770 0.124973 -0.203367 10 C 0.761264 -0.080937 0.101380 -0.939558 -0.074363 -0.830975 11 O 0.023561 -0.006787 0.079681 -0.161875 -0.016898 -0.005345 12 H 0.005874 -0.003066 0.003016 -0.018909 -0.056369 -0.054134 13 H 0.000558 0.025201 -0.041057 0.443827 -0.078192 -0.006481 14 H 0.025355 -0.078988 0.454446 -0.083668 0.042083 -0.014300 15 H -0.059734 0.434308 -0.072304 0.011298 0.009716 0.023570 16 H 0.578665 -0.039993 0.030790 -0.012773 0.001346 -0.207018 7 8 9 10 11 12 1 C -0.173438 0.177463 -0.010652 0.761264 0.023561 0.005874 2 C 0.011227 -0.012761 0.068920 -0.080937 -0.006787 -0.003066 3 C 0.007212 -0.004918 0.007654 0.101380 0.079681 0.003016 4 C 0.075623 -0.038532 -0.045770 -0.939558 -0.161875 -0.018909 5 C -0.188987 -0.090789 0.124973 -0.074363 -0.016898 -0.056369 6 C 0.353657 -0.162363 -0.203367 -0.830975 -0.005345 -0.054134 7 N 6.383985 0.297109 0.328796 -0.160465 -0.001857 0.021994 8 O 0.297109 7.973505 -0.046220 0.131845 0.000792 -0.015915 9 O 0.328796 -0.046220 7.910591 0.039935 -0.000189 -0.000042 10 C -0.160465 0.131845 0.039935 6.010740 0.392240 0.477157 11 O -0.001857 0.000792 -0.000189 0.392240 8.183431 -0.062224 12 H 0.021994 -0.015915 -0.000042 0.477157 -0.062224 0.565818 13 H -0.000072 0.000087 0.000084 -0.004397 0.008514 0.000344 14 H 0.000391 -0.000017 -0.000008 0.002150 0.000072 0.000024 15 H -0.000547 0.000062 0.000071 0.001192 -0.000000 -0.000003 16 H -0.001835 -0.000038 0.004419 0.000221 0.000019 0.000025 13 14 15 16 1 C 0.000558 0.025355 -0.059734 0.578665 2 C 0.025201 -0.078988 0.434308 -0.039993 3 C -0.041057 0.454446 -0.072304 0.030790 4 C 0.443827 -0.083668 0.011298 -0.012773 5 C -0.078192 0.042083 0.009716 0.001346 6 C -0.006481 -0.014300 0.023570 -0.207018 7 N -0.000072 0.000391 -0.000547 -0.001835 8 O 0.000087 -0.000017 0.000062 -0.000038 9 O 0.000084 -0.000008 0.000071 0.004419 10 C -0.004397 0.002150 0.001192 0.000221 11 O 0.008514 0.000072 -0.000000 0.000019 12 H 0.000344 0.000024 -0.000003 0.000025 13 H 0.518819 -0.004696 -0.000267 0.000058 14 H -0.004696 0.532985 -0.004623 -0.000256 15 H -0.000267 -0.004623 0.531499 -0.004447 16 H 0.000058 -0.000256 -0.004447 0.501370 Mulliken charges: 1 1 C -0.059229 2 C -0.207878 3 C -0.049407 4 C -0.512617 5 C 1.391930 6 C -0.643723 7 N 0.047207 8 O -0.209311 9 O -0.179196 10 C 0.172571 11 O -0.433133 12 H 0.136409 13 H 0.137668 14 H 0.129052 15 H 0.130207 16 H 0.149449 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.090220 2 C -0.077671 3 C 0.079645 4 C -0.374949 5 C 1.391930 6 C -0.643723 7 N 0.047207 8 O -0.209311 9 O -0.179196 10 C 0.308981 11 O -0.433133 Electronic spatial extent (au): = 1596.8005 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.7750 Y= -5.0185 Z= -0.6435 Tot= 6.3127 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.7875 YY= -65.1276 ZZ= -63.4893 XY= -8.3949 XZ= -0.1914 YZ= -3.8103 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3194 YY= 0.3406 ZZ= 1.9788 XY= -8.3949 XZ= -0.1914 YZ= -3.8103 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 42.4430 YYY= -52.9809 ZZZ= -0.2882 XYY= -12.0504 XXY= -12.2635 XXZ= 0.9029 XZZ= -7.7719 YZZ= 6.6835 YYZ= -1.3825 XYZ= 3.4433 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1052.4747 YYYY= -973.8731 ZZZZ= -85.1616 XXXY= -28.4812 XXXZ= -4.3610 YYYX= -73.0510 YYYZ= -8.9424 ZZZX= -0.7248 ZZZY= 1.2456 XXYY= -335.5457 XXZZ= -192.8252 YYZZ= -173.6762 XXYZ= -12.8301 YYXZ= 1.2422 ZZXY= 6.7454 N-N= 5.726241762185D+02 E-N=-2.431537387369D+03 KE= 5.482287056890D+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 0.000155715 -0.000471906 -0.001521396 2 6 -0.000375380 -0.000106398 0.000509104 3 6 -0.000283900 0.000004740 0.000931143 4 6 0.000842344 0.000371124 -0.001158040 5 6 0.003324241 0.000296920 -0.000503969 6 6 -0.000985992 -0.000220820 -0.001798828 7 7 0.000125330 -0.000714388 0.008763442 8 8 0.000279907 0.000710119 -0.003561282 9 8 -0.000137591 0.000060065 -0.003573643 10 6 -0.009167450 -0.001750327 -0.001854069 11 8 0.006621912 0.001726278 0.002074574 12 1 0.000322619 0.000034791 0.000826232 13 1 -0.000786005 -0.000394282 0.000614277 14 1 -0.000024911 -0.000000216 -0.000348238 15 1 0.000315522 -0.000001926 -0.000227150 16 1 -0.000226361 0.000456225 0.000827841 ------------------------------------------------------------------- Cartesian Forces: Max 0.009167450 RMS 0.002371596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006986054 RMS 0.001266557 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00688 0.00690 0.00767 0.00776 0.01691 Eigenvalues --- 0.01744 0.02125 0.02190 0.02213 0.02217 Eigenvalues --- 0.02230 0.02237 0.02251 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.21999 0.22003 Eigenvalues --- 0.22486 0.24454 0.24915 0.24982 0.25000 Eigenvalues --- 0.25000 0.32385 0.33794 0.35046 0.35633 Eigenvalues --- 0.35666 0.35693 0.35902 0.42370 0.42834 Eigenvalues --- 0.46189 0.46765 0.47471 0.47760 0.92567 Eigenvalues --- 0.93893 1.01105 RFO step: Lambda=-4.15215084D-04 EMin= 6.88030761D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02000365 RMS(Int)= 0.00048463 Iteration 2 RMS(Cart)= 0.00053076 RMS(Int)= 0.00004063 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00004063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62343 0.00033 0.00000 0.00065 0.00065 2.62408 R2 2.62158 -0.00007 0.00000 -0.00012 -0.00012 2.62146 R3 2.04234 -0.00024 0.00000 -0.00066 -0.00066 2.04168 R4 2.63020 0.00003 0.00000 0.00000 -0.00000 2.63020 R5 2.04607 -0.00039 0.00000 -0.00108 -0.00108 2.04499 R6 2.62234 0.00054 0.00000 0.00111 0.00111 2.62345 R7 2.04659 -0.00035 0.00000 -0.00098 -0.00098 2.04562 R8 2.63889 -0.00000 0.00000 0.00003 0.00004 2.63892 R9 2.04564 -0.00038 0.00000 -0.00107 -0.00107 2.04457 R10 2.64616 0.00099 0.00000 0.00224 0.00225 2.64841 R11 2.83444 -0.00245 0.00000 -0.00756 -0.00756 2.82688 R12 2.78901 -0.00163 0.00000 -0.00465 -0.00465 2.78436 R13 2.31772 0.00221 0.00000 0.00239 0.00239 2.32010 R14 2.31189 0.00170 0.00000 0.00181 0.00181 2.31370 R15 2.28199 0.00699 0.00000 0.00691 0.00691 2.28890 R16 2.07678 -0.00078 0.00000 -0.00232 -0.00232 2.07447 A1 2.08023 -0.00025 0.00000 -0.00110 -0.00110 2.07913 A2 2.12173 -0.00072 0.00000 -0.00474 -0.00476 2.11697 A3 2.08111 0.00096 0.00000 0.00570 0.00568 2.08679 A4 2.09378 0.00019 0.00000 0.00070 0.00071 2.09449 A5 2.08796 -0.00014 0.00000 -0.00063 -0.00063 2.08732 A6 2.10144 -0.00005 0.00000 -0.00008 -0.00008 2.10135 A7 2.09595 0.00007 0.00000 0.00019 0.00020 2.09615 A8 2.09572 -0.00006 0.00000 -0.00027 -0.00028 2.09544 A9 2.09149 -0.00001 0.00000 0.00007 0.00007 2.09156 A10 2.11607 -0.00005 0.00000 -0.00011 -0.00012 2.11595 A11 2.11454 -0.00092 0.00000 -0.00585 -0.00587 2.10867 A12 2.05254 0.00096 0.00000 0.00588 0.00586 2.05840 A13 2.04809 -0.00020 0.00000 -0.00074 -0.00074 2.04735 A14 2.04693 0.00143 0.00000 0.00537 0.00534 2.05227 A15 2.18559 -0.00125 0.00000 -0.00535 -0.00537 2.18022 A16 2.13202 0.00024 0.00000 0.00110 0.00110 2.13312 A17 2.03783 0.00042 0.00000 0.00146 0.00145 2.03927 A18 2.11262 -0.00066 0.00000 -0.00284 -0.00286 2.10976 A19 2.05086 0.00204 0.00000 0.00811 0.00811 2.05898 A20 2.05163 0.00262 0.00000 0.01043 0.01042 2.06206 A21 2.18056 -0.00465 0.00000 -0.01860 -0.01860 2.16196 A22 2.12586 0.00198 0.00000 0.00929 0.00910 2.13496 A23 2.04339 -0.00065 0.00000 -0.00189 -0.00208 2.04130 A24 2.11308 -0.00131 0.00000 -0.00600 -0.00619 2.10689 D1 -0.01088 0.00002 0.00000 0.00108 0.00108 -0.00980 D2 3.12618 -0.00004 0.00000 -0.00116 -0.00116 3.12502 D3 -3.13567 0.00025 0.00000 0.01065 0.01064 -3.12504 D4 0.00139 0.00019 0.00000 0.00842 0.00840 0.00978 D5 0.02179 -0.00002 0.00000 -0.00262 -0.00261 0.01918 D6 -3.07963 0.00014 0.00000 0.00543 0.00546 -3.07417 D7 -3.13621 -0.00026 0.00000 -0.01207 -0.01210 3.13487 D8 0.04555 -0.00010 0.00000 -0.00402 -0.00403 0.04152 D9 -0.00692 0.00000 0.00000 0.00068 0.00067 -0.00625 D10 -3.14053 0.00004 0.00000 0.00205 0.00204 -3.13849 D11 3.13924 0.00006 0.00000 0.00294 0.00293 -3.14102 D12 0.00563 0.00010 0.00000 0.00431 0.00430 0.00993 D13 0.01467 -0.00002 0.00000 -0.00097 -0.00096 0.01371 D14 -3.11801 0.00024 0.00000 0.01019 0.01018 -3.10783 D15 -3.13488 -0.00006 0.00000 -0.00234 -0.00233 -3.13721 D16 0.01563 0.00020 0.00000 0.00883 0.00881 0.02443 D17 -0.00426 0.00001 0.00000 -0.00049 -0.00049 -0.00475 D18 -3.07286 0.00025 0.00000 0.00995 0.01000 -3.06286 D19 3.12872 -0.00025 0.00000 -0.01133 -0.01137 3.11735 D20 0.06013 -0.00001 0.00000 -0.00089 -0.00089 0.05924 D21 -0.01413 0.00001 0.00000 0.00230 0.00229 -0.01184 D22 3.08559 -0.00014 0.00000 -0.00599 -0.00600 3.07959 D23 3.04803 -0.00013 0.00000 -0.00855 -0.00853 3.03950 D24 -0.13543 -0.00027 0.00000 -0.01684 -0.01682 -0.15225 D25 -0.35037 -0.00063 0.00000 -0.07054 -0.07054 -0.42090 D26 2.74717 -0.00033 0.00000 -0.03495 -0.03495 2.71222 D27 2.87061 -0.00043 0.00000 -0.05944 -0.05944 2.81117 D28 -0.31504 -0.00013 0.00000 -0.02385 -0.02385 -0.33889 D29 2.60655 -0.00027 0.00000 -0.03135 -0.03135 2.57520 D30 -0.51844 -0.00024 0.00000 -0.02760 -0.02760 -0.54604 D31 -0.49534 -0.00013 0.00000 -0.02349 -0.02349 -0.51883 D32 2.66285 -0.00010 0.00000 -0.01973 -0.01974 2.64311 Item Value Threshold Converged? Maximum Force 0.006986 0.000450 NO RMS Force 0.001267 0.000300 NO Maximum Displacement 0.085675 0.001800 NO RMS Displacement 0.020109 0.001200 NO Predicted change in Energy=-2.109484D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000398 -0.000638 0.000233 2 6 0 -0.000419 -0.000241 1.388836 3 6 0 1.204478 -0.000565 2.085580 4 6 0 2.408428 -0.008791 1.394399 5 6 0 2.442031 -0.000496 -0.001631 6 6 0 1.212555 0.010526 -0.674241 7 7 0 1.155343 0.098136 -2.143939 8 8 0 2.060665 0.693777 -2.720969 9 8 0 0.198162 -0.407588 -2.715864 10 6 0 3.778909 -0.114571 -0.663084 11 8 0 4.805773 0.209087 -0.108211 12 1 0 3.796152 -0.516821 -1.684345 13 1 0 3.351377 -0.040497 1.923960 14 1 0 1.204872 -0.003158 3.168070 15 1 0 -0.941693 0.006692 1.922720 16 1 0 -0.922369 0.014887 -0.561506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388603 0.000000 3 C 2.408004 1.391844 0.000000 4 C 2.782512 2.408869 1.388271 0.000000 5 C 2.441634 2.810509 2.426518 1.396458 0.000000 6 C 1.387215 2.393263 2.759855 2.389509 1.401476 7 N 2.437443 3.718328 4.230956 3.755195 2.500955 8 O 3.483081 4.649756 4.931337 4.189366 2.832359 9 O 2.753526 4.129640 4.922622 4.683863 3.545100 10 C 3.837984 4.301949 3.767738 2.474398 1.495920 11 O 4.811172 5.038298 4.222085 2.837705 2.375408 12 H 4.184735 4.911746 4.603872 3.415046 2.220758 13 H 3.864114 3.394483 2.153345 1.081940 2.129885 14 H 3.389094 2.149048 1.082493 2.143476 3.402584 15 H 2.140921 1.082163 2.152353 3.391559 3.892655 16 H 1.080412 2.157326 3.395700 3.862685 3.410701 6 7 8 9 10 6 C 0.000000 7 N 1.473418 0.000000 8 O 2.318452 1.227747 0.000000 9 O 2.317766 1.224357 2.163782 0.000000 10 C 2.569425 3.020145 2.800121 4.137815 0.000000 11 O 3.642943 4.181165 3.820608 5.330124 1.211234 12 H 2.823718 2.750141 2.356279 3.744529 1.097760 13 H 3.365681 4.624888 4.876522 5.621876 2.623179 14 H 3.842343 5.313206 5.991568 5.983119 4.616907 15 H 3.374167 4.576421 5.572260 4.794513 5.383787 16 H 2.137903 2.613027 3.744685 2.464819 4.704157 11 12 13 14 15 11 O 0.000000 12 H 2.007604 0.000000 13 H 2.511429 3.666685 0.000000 14 H 4.872941 5.524900 2.481268 0.000000 15 H 6.099099 5.977638 4.293330 2.481680 0.000000 16 H 5.749331 4.879337 4.944241 4.293625 2.484314 16 16 H 0.000000 Stoichiometry C7H5NO3 Framework group C1[X(C7H5NO3)] Deg. of freedom 42 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 -0.003702 -1.811964 0.053073 2 6 0 1.344351 -2.142900 0.091224 3 6 0 2.308655 -1.140037 0.051068 4 6 0 1.925254 0.191487 -0.034630 5 6 0 0.577695 0.556454 -0.065904 6 6 0 -0.369205 -0.475409 -0.013212 7 7 0 -1.811155 -0.176731 0.037134 8 8 0 -2.163956 0.870544 0.572025 9 8 0 -2.587636 -0.996273 -0.436658 10 6 0 0.256470 2.004128 -0.262961 11 8 0 1.035724 2.885503 0.025187 12 1 0 -0.725065 2.242019 -0.693162 13 1 0 2.665128 0.978366 -0.097888 14 1 0 3.359823 -1.397177 0.077860 15 1 0 1.637786 -3.182342 0.158549 16 1 0 -0.769758 -2.572490 0.098316 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4017670 1.2189968 0.6690797 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.3706706899 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 16. 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 -0.003702 -1.811964 0.053073 2 C 2 1.9255 1.100 1.344351 -2.142900 0.091224 3 C 3 1.9255 1.100 2.308655 -1.140037 0.051068 4 C 4 1.9255 1.100 1.925254 0.191487 -0.034630 5 C 5 1.9255 1.100 0.577695 0.556454 -0.065904 6 C 6 1.9255 1.100 -0.369205 -0.475409 -0.013212 7 N 7 1.8300 1.100 -1.811155 -0.176731 0.037134 8 O 8 1.7500 1.100 -2.163956 0.870544 0.572025 9 O 9 1.7500 1.100 -2.587636 -0.996273 -0.436658 10 C 10 1.9255 1.100 0.256470 2.004128 -0.262961 11 O 11 1.7500 1.100 1.035724 2.885503 0.025187 12 H 12 1.4430 1.100 -0.725065 2.242019 -0.693162 13 H 13 1.4430 1.100 2.665128 0.978366 -0.097888 14 H 14 1.4430 1.100 3.359823 -1.397177 0.077860 15 H 15 1.4430 1.100 1.637786 -3.182342 0.158549 16 H 16 1.4430 1.100 -0.769758 -2.572490 0.098316 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 327 RedAO= T EigKep= 1.45D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384990/Gau-30676.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999731 -0.000444 -0.000079 -0.023185 Ang= -2.66 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= 6669243. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 19. Iteration 1 A*A^-1 deviation from orthogonality is 1.45D-15 for 1076 454. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 19. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1131 436. Error on total polarization charges = 0.01253 SCF Done: E(RB3LYP) = -550.246898989 A.U. after 13 cycles NFock= 13 Conv=0.59D-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 0.000418750 0.000009211 -0.000983604 2 6 0.000191947 0.000025093 0.000522929 3 6 -0.000529513 -0.000014359 0.000139562 4 6 0.000422533 -0.000062839 -0.000891032 5 6 0.002152871 -0.001192602 0.000825607 6 6 -0.000640526 -0.000089180 -0.001742076 7 7 -0.000233388 0.000031196 0.001327821 8 8 0.002367951 0.000761495 0.000483163 9 8 -0.001511984 -0.001018374 0.000555657 10 6 -0.003880725 0.003878343 -0.001920758 11 8 0.001314008 -0.000914199 0.001118873 12 1 0.000162469 -0.001490181 0.000208163 13 1 -0.000095566 0.000001741 0.000317884 14 1 0.000033870 0.000006900 -0.000033020 15 1 -0.000014760 -0.000045658 -0.000032538 16 1 -0.000157938 0.000113412 0.000103370 ------------------------------------------------------------------- Cartesian Forces: Max 0.003880725 RMS 0.001162370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002397880 RMS 0.000780721 Search for a local minimum. Step number 2 out of a maximum of 82 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= -1.52D-04 DEPred=-2.11D-04 R= 7.22D-01 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 5.0454D-01 3.6997D-01 Trust test= 7.22D-01 RLast= 1.23D-01 DXMaxT set to 3.70D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00481 0.00695 0.00703 0.01432 0.01743 Eigenvalues --- 0.01828 0.02144 0.02210 0.02217 0.02223 Eigenvalues --- 0.02234 0.02235 0.02455 0.14701 0.15997 Eigenvalues --- 0.15999 0.16000 0.16005 0.19570 0.22000 Eigenvalues --- 0.22435 0.22903 0.24452 0.24964 0.24998 Eigenvalues --- 0.29540 0.32777 0.33872 0.35530 0.35645 Eigenvalues --- 0.35679 0.35880 0.37275 0.42799 0.43145 Eigenvalues --- 0.46139 0.46862 0.47455 0.47804 0.89153 Eigenvalues --- 0.93474 0.98244 RFO step: Lambda=-6.29668402D-04 EMin= 4.80579763D-03 Quartic linear search produced a step of -0.21382. Iteration 1 RMS(Cart)= 0.03467928 RMS(Int)= 0.00298103 Iteration 2 RMS(Cart)= 0.00267202 RMS(Int)= 0.00114894 Iteration 3 RMS(Cart)= 0.00000591 RMS(Int)= 0.00114892 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00114892 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62408 0.00045 -0.00014 0.00189 0.00175 2.62583 R2 2.62146 -0.00060 0.00003 -0.00121 -0.00118 2.62027 R3 2.04168 0.00008 0.00014 -0.00097 -0.00083 2.04085 R4 2.63020 -0.00001 0.00000 0.00005 0.00004 2.63025 R5 2.04499 -0.00000 0.00023 -0.00189 -0.00165 2.04334 R6 2.62345 0.00051 -0.00024 0.00278 0.00254 2.62599 R7 2.04562 -0.00003 0.00021 -0.00177 -0.00156 2.04406 R8 2.63892 -0.00042 -0.00001 -0.00067 -0.00068 2.63824 R9 2.04457 0.00007 0.00023 -0.00171 -0.00148 2.04309 R10 2.64841 -0.00047 -0.00048 0.00303 0.00256 2.65096 R11 2.82688 -0.00200 0.00162 -0.01787 -0.01626 2.81062 R12 2.78436 -0.00240 0.00099 -0.01333 -0.01234 2.77202 R13 2.32010 0.00189 -0.00051 0.00571 0.00520 2.32531 R14 2.31370 0.00134 -0.00039 0.00425 0.00386 2.31756 R15 2.28890 0.00138 -0.00148 0.01305 0.01158 2.30048 R16 2.07447 0.00035 0.00050 -0.00322 -0.00273 2.07174 A1 2.07913 -0.00041 0.00024 -0.00330 -0.00308 2.07604 A2 2.11697 0.00003 0.00102 -0.00839 -0.00740 2.10957 A3 2.08679 0.00037 -0.00122 0.01135 0.01010 2.09689 A4 2.09449 0.00000 -0.00015 0.00149 0.00134 2.09583 A5 2.08732 -0.00004 0.00014 -0.00141 -0.00128 2.08604 A6 2.10135 0.00004 0.00002 -0.00010 -0.00008 2.10127 A7 2.09615 0.00006 -0.00004 0.00084 0.00080 2.09695 A8 2.09544 0.00000 0.00006 -0.00056 -0.00050 2.09494 A9 2.09156 -0.00006 -0.00001 -0.00028 -0.00030 2.09126 A10 2.11595 -0.00036 0.00003 -0.00143 -0.00142 2.11453 A11 2.10867 -0.00015 0.00126 -0.01119 -0.00996 2.09870 A12 2.05840 0.00051 -0.00125 0.01232 0.01103 2.06943 A13 2.04735 0.00019 0.00016 -0.00077 -0.00061 2.04674 A14 2.05227 0.00158 -0.00114 0.01432 0.01315 2.06542 A15 2.18022 -0.00177 0.00115 -0.01461 -0.01348 2.16674 A16 2.13312 0.00051 -0.00024 0.00331 0.00307 2.13619 A17 2.03927 0.00090 -0.00031 0.00534 0.00500 2.04428 A18 2.10976 -0.00142 0.00061 -0.00926 -0.00867 2.10109 A19 2.05898 -0.00143 -0.00173 0.01006 0.00783 2.06681 A20 2.06206 -0.00084 -0.00223 0.01588 0.01316 2.07522 A21 2.16196 0.00228 0.00398 -0.02488 -0.02139 2.14056 A22 2.13496 0.00000 -0.00195 0.01513 0.00766 2.14262 A23 2.04130 -0.00000 0.00045 -0.00467 -0.00977 2.03154 A24 2.10689 -0.00002 0.00132 -0.01188 -0.01621 2.09068 D1 -0.00980 0.00004 -0.00023 0.00314 0.00292 -0.00689 D2 3.12502 0.00005 0.00025 -0.00014 0.00011 3.12513 D3 -3.12504 0.00002 -0.00227 0.01839 0.01608 -3.10895 D4 0.00978 0.00004 -0.00180 0.01511 0.01327 0.02306 D5 0.01918 -0.00011 0.00056 -0.00838 -0.00781 0.01137 D6 -3.07417 -0.00005 -0.00117 0.00610 0.00502 -3.06915 D7 3.13487 -0.00010 0.00259 -0.02366 -0.02114 3.11373 D8 0.04152 -0.00004 0.00086 -0.00918 -0.00832 0.03321 D9 -0.00625 0.00003 -0.00014 0.00237 0.00219 -0.00406 D10 -3.13849 -0.00000 -0.00044 0.00306 0.00260 -3.13590 D11 -3.14102 0.00002 -0.00063 0.00568 0.00503 -3.13598 D12 0.00993 -0.00002 -0.00092 0.00637 0.00544 0.01536 D13 0.01371 -0.00002 0.00021 -0.00289 -0.00266 0.01105 D14 -3.10783 -0.00005 -0.00218 0.01454 0.01233 -3.09550 D15 -3.13721 0.00001 0.00050 -0.00357 -0.00306 -3.14028 D16 0.02443 -0.00002 -0.00188 0.01385 0.01192 0.03635 D17 -0.00475 -0.00005 0.00010 -0.00207 -0.00195 -0.00670 D18 -3.06286 -0.00005 -0.00214 0.01183 0.00980 -3.05306 D19 3.11735 -0.00003 0.00243 -0.01927 -0.01692 3.10043 D20 0.05924 -0.00002 0.00019 -0.00537 -0.00517 0.05407 D21 -0.01184 0.00012 -0.00049 0.00776 0.00725 -0.00460 D22 3.07959 0.00011 0.00128 -0.00688 -0.00560 3.07399 D23 3.03950 0.00030 0.00182 -0.00567 -0.00380 3.03570 D24 -0.15225 0.00029 0.00360 -0.02032 -0.01664 -0.16889 D25 -0.42090 0.00138 0.01508 0.00907 0.02365 -0.39725 D26 2.71222 -0.00130 0.00747 -0.18127 -0.17330 2.53892 D27 2.81117 0.00127 0.01271 0.02326 0.03547 2.84664 D28 -0.33889 -0.00141 0.00510 -0.16709 -0.16148 -0.50037 D29 2.57520 0.00053 0.00670 0.00261 0.00931 2.58451 D30 -0.54604 -0.00008 0.00590 -0.05297 -0.04706 -0.59310 D31 -0.51883 0.00054 0.00502 0.01652 0.02153 -0.49731 D32 2.64311 -0.00007 0.00422 -0.03906 -0.03484 2.60827 Item Value Threshold Converged? Maximum Force 0.002398 0.000450 NO RMS Force 0.000781 0.000300 NO Maximum Displacement 0.206845 0.001800 NO RMS Displacement 0.034467 0.001200 NO Predicted change in Energy=-3.368928D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003280 -0.002714 0.000499 2 6 0 0.000665 -0.011374 1.389994 3 6 0 1.206972 -0.003826 2.084299 4 6 0 2.411200 0.007513 1.390944 5 6 0 2.440897 0.024777 -0.004732 6 6 0 1.207982 0.021807 -0.673943 7 7 0 1.157319 0.124646 -2.136345 8 8 0 2.065561 0.721651 -2.713246 9 8 0 0.236136 -0.418058 -2.737138 10 6 0 3.759818 -0.079541 -0.684203 11 8 0 4.806786 0.219824 -0.139955 12 1 0 3.776779 -0.626278 -1.634308 13 1 0 3.349008 -0.029642 1.927634 14 1 0 1.209134 -0.015912 3.165898 15 1 0 -0.938726 -0.014973 1.925453 16 1 0 -0.931590 0.021839 -0.550845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389528 0.000000 3 C 2.409758 1.391867 0.000000 4 C 2.786244 2.410610 1.389617 0.000000 5 C 2.444337 2.810926 2.426405 1.396099 0.000000 6 C 1.386589 2.391350 2.758361 2.389916 1.402830 7 N 2.435018 3.713680 4.222891 3.745358 2.490245 8 O 3.488440 4.651634 4.927467 4.180171 2.821800 9 O 2.779296 4.153800 4.935622 4.685411 3.538801 10 C 3.825654 4.293970 3.766611 2.476405 1.487318 11 O 4.817259 5.049059 4.237450 2.850887 2.377763 12 H 4.165366 4.876838 4.562827 3.379149 2.205441 13 H 3.866834 3.391282 2.147912 1.081157 2.135805 14 H 3.389671 2.148081 1.081668 2.143822 3.401734 15 H 2.140247 1.081288 2.151598 3.392375 3.892177 16 H 1.079974 2.153383 3.393832 3.865876 3.416419 6 7 8 9 10 6 C 0.000000 7 N 1.466889 0.000000 8 O 2.320340 1.230501 0.000000 9 O 2.322657 1.226400 2.155528 0.000000 10 C 2.553869 2.987208 2.762143 4.092123 0.000000 11 O 3.643589 4.160918 3.793148 5.295572 1.217360 12 H 2.817984 2.770829 2.430902 3.714262 1.096317 13 H 3.369695 4.619873 4.873340 5.621470 2.644418 14 H 3.840026 5.304359 5.986802 5.996188 4.618800 15 H 3.371433 4.572865 5.575471 4.825197 5.375015 16 H 2.143110 2.624485 3.761466 2.517334 4.694398 11 12 13 14 15 11 O 0.000000 12 H 2.002472 0.000000 13 H 2.542101 3.636811 0.000000 14 H 4.891558 5.477894 2.472356 0.000000 15 H 6.109987 5.939829 4.287759 2.480324 0.000000 16 H 5.756473 4.874699 4.946618 4.289324 2.476582 16 16 H 0.000000 Stoichiometry C7H5NO3 Framework group C1[X(C7H5NO3)] Deg. of freedom 42 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 0.115992 -1.816092 0.051579 2 6 0 1.484210 -2.056411 0.083421 3 6 0 2.380519 -0.992183 0.046792 4 6 0 1.910841 0.313594 -0.026583 5 6 0 0.542320 0.588557 -0.051817 6 6 0 -0.334087 -0.505958 -0.008463 7 7 0 -1.784136 -0.293324 0.054062 8 8 0 -2.202898 0.734979 0.584499 9 8 0 -2.527641 -1.124660 -0.455977 10 6 0 0.108821 1.997935 -0.246360 11 8 0 0.823638 2.948746 0.012410 12 1 0 -0.812535 2.149641 -0.820815 13 1 0 2.605457 1.138999 -0.098091 14 1 0 3.445499 -1.180452 0.066293 15 1 0 1.845167 -3.073765 0.145737 16 1 0 -0.591122 -2.630322 0.109571 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4004010 1.2235102 0.6711143 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.5895929115 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 16. 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 0.115992 -1.816092 0.051579 2 C 2 1.9255 1.100 1.484210 -2.056411 0.083421 3 C 3 1.9255 1.100 2.380519 -0.992183 0.046792 4 C 4 1.9255 1.100 1.910841 0.313594 -0.026583 5 C 5 1.9255 1.100 0.542320 0.588557 -0.051817 6 C 6 1.9255 1.100 -0.334087 -0.505958 -0.008463 7 N 7 1.8300 1.100 -1.784136 -0.293324 0.054062 8 O 8 1.7500 1.100 -2.202898 0.734979 0.584499 9 O 9 1.7500 1.100 -2.527641 -1.124660 -0.455977 10 C 10 1.9255 1.100 0.108821 1.997935 -0.246360 11 O 11 1.7500 1.100 0.823638 2.948746 0.012410 12 H 12 1.4430 1.100 -0.812535 2.149641 -0.820815 13 H 13 1.4430 1.100 2.605457 1.138999 -0.098091 14 H 14 1.4430 1.100 3.445499 -1.180452 0.066293 15 H 15 1.4430 1.100 1.845167 -3.073765 0.145737 16 H 16 1.4430 1.100 -0.591122 -2.630322 0.109571 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 327 RedAO= T EigKep= 1.48D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384990/Gau-30676.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999491 -0.000264 -0.000372 -0.031914 Ang= -3.66 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= 6696108. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1015 53. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1014 21. Error on total polarization charges = 0.01260 SCF Done: E(RB3LYP) = -550.245664229 A.U. after 13 cycles NFock= 13 Conv=0.32D-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 0.000467787 0.000219346 0.000724838 2 6 0.000830752 0.000145185 0.000131858 3 6 -0.000757367 -0.000305668 -0.001454072 4 6 -0.000225381 -0.000695489 0.000010414 5 6 -0.002482280 0.004361908 -0.000053777 6 6 -0.001645406 0.002875657 -0.000472007 7 7 0.004537662 -0.005850796 -0.009687704 8 8 0.001883209 0.003110005 0.005448574 9 8 -0.004416507 0.000642931 0.005657866 10 6 0.008809149 -0.013565743 0.009510053 11 8 -0.006615398 0.004427695 -0.004288379 12 1 -0.000977730 0.004538482 -0.004894969 13 1 0.000911057 0.000636450 -0.000422652 14 1 0.000130363 0.000029048 0.000458756 15 1 -0.000470905 -0.000039397 0.000319033 16 1 0.000020994 -0.000529611 -0.000987832 ------------------------------------------------------------------- Cartesian Forces: Max 0.013565743 RMS 0.003998190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009771133 RMS 0.002293409 Search for a local minimum. Step number 3 out of a maximum of 82 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= 1.23D-03 DEPred=-3.37D-04 R=-3.67D+00 Trust test=-3.67D+00 RLast= 2.58D-01 DXMaxT set to 1.85D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00617 0.00712 0.00803 0.01712 0.01748 Eigenvalues --- 0.02133 0.02192 0.02216 0.02217 0.02226 Eigenvalues --- 0.02234 0.02249 0.07848 0.14612 0.15991 Eigenvalues --- 0.15999 0.16000 0.16033 0.19452 0.22005 Eigenvalues --- 0.22400 0.22918 0.24443 0.24951 0.25001 Eigenvalues --- 0.30207 0.31803 0.33906 0.35160 0.35642 Eigenvalues --- 0.35679 0.35843 0.36138 0.42706 0.42863 Eigenvalues --- 0.46144 0.46836 0.47375 0.47785 0.88793 Eigenvalues --- 0.93483 0.99166 RFO step: Lambda=-1.98442363D-04 EMin= 6.17483046D-03 Quartic linear search produced a step of -0.82696. Iteration 1 RMS(Cart)= 0.02926602 RMS(Int)= 0.00161437 Iteration 2 RMS(Cart)= 0.00144420 RMS(Int)= 0.00044860 Iteration 3 RMS(Cart)= 0.00000188 RMS(Int)= 0.00044860 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044860 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62583 0.00011 -0.00144 0.00120 -0.00025 2.62558 R2 2.62027 -0.00077 0.00098 -0.00149 -0.00052 2.61976 R3 2.04085 0.00047 0.00069 0.00016 0.00085 2.04170 R4 2.63025 -0.00021 -0.00004 0.00001 -0.00002 2.63022 R5 2.04334 0.00057 0.00137 -0.00018 0.00119 2.04453 R6 2.62599 0.00019 -0.00210 0.00152 -0.00058 2.62542 R7 2.04406 0.00046 0.00129 -0.00026 0.00103 2.04509 R8 2.63824 -0.00107 0.00056 -0.00125 -0.00069 2.63756 R9 2.04309 0.00056 0.00122 0.00001 0.00123 2.04432 R10 2.65096 -0.00140 -0.00212 -0.00064 -0.00276 2.64821 R11 2.81062 0.00125 0.01344 -0.00790 0.00555 2.81617 R12 2.77202 -0.00163 0.01020 -0.00876 0.00144 2.77346 R13 2.32531 0.00035 -0.00430 0.00285 -0.00146 2.32385 R14 2.31756 0.00026 -0.00319 0.00206 -0.00113 2.31643 R15 2.30048 -0.00652 -0.00957 0.00293 -0.00664 2.29384 R16 2.07174 0.00196 0.00225 0.00097 0.00323 2.07497 A1 2.07604 -0.00032 0.00255 -0.00230 0.00026 2.07630 A2 2.10957 0.00104 0.00612 -0.00099 0.00513 2.11470 A3 2.09689 -0.00071 -0.00835 0.00329 -0.00507 2.09183 A4 2.09583 -0.00032 -0.00111 0.00044 -0.00068 2.09516 A5 2.08604 0.00020 0.00106 -0.00049 0.00057 2.08661 A6 2.10127 0.00012 0.00007 0.00006 0.00013 2.10140 A7 2.09695 0.00028 -0.00066 0.00095 0.00029 2.09724 A8 2.09494 -0.00001 0.00042 -0.00021 0.00020 2.09514 A9 2.09126 -0.00027 0.00025 -0.00072 -0.00047 2.09078 A10 2.11453 -0.00059 0.00117 -0.00193 -0.00074 2.11379 A11 2.09870 0.00114 0.00824 -0.00237 0.00588 2.10458 A12 2.06943 -0.00055 -0.00912 0.00427 -0.00485 2.06458 A13 2.04674 0.00049 0.00050 0.00059 0.00109 2.04783 A14 2.06542 0.00034 -0.01087 0.00836 -0.00251 2.06291 A15 2.16674 -0.00081 0.01115 -0.00873 0.00240 2.16914 A16 2.13619 0.00046 -0.00254 0.00231 -0.00022 2.13597 A17 2.04428 0.00085 -0.00414 0.00454 0.00041 2.04469 A18 2.10109 -0.00130 0.00717 -0.00692 0.00025 2.10135 A19 2.06681 -0.00463 -0.00648 -0.00437 -0.01204 2.05477 A20 2.07522 -0.00498 -0.01088 -0.00158 -0.01366 2.06156 A21 2.14056 0.00977 0.01769 0.00776 0.02426 2.16482 A22 2.14262 -0.00071 -0.00633 0.00108 -0.00341 2.13921 A23 2.03154 0.00161 0.00808 -0.00155 0.00836 2.03990 A24 2.09068 0.00121 0.01340 -0.00379 0.01145 2.10213 D1 -0.00689 0.00003 -0.00241 0.00211 -0.00031 -0.00719 D2 3.12513 0.00008 -0.00009 0.00230 0.00221 3.12734 D3 -3.10895 -0.00027 -0.01330 0.00228 -0.01102 -3.11997 D4 0.02306 -0.00022 -0.01098 0.00247 -0.00850 0.01456 D5 0.01137 0.00001 0.00646 -0.00525 0.00120 0.01257 D6 -3.06915 -0.00020 -0.00415 -0.00363 -0.00784 -3.07699 D7 3.11373 0.00035 0.01748 -0.00551 0.01200 3.12573 D8 0.03321 0.00014 0.00688 -0.00389 0.00296 0.03617 D9 -0.00406 0.00000 -0.00181 0.00162 -0.00017 -0.00423 D10 -3.13590 -0.00009 -0.00215 -0.00049 -0.00262 -3.13852 D11 -3.13598 -0.00006 -0.00416 0.00144 -0.00271 -3.13870 D12 0.01536 -0.00015 -0.00450 -0.00067 -0.00516 0.01020 D13 0.01105 -0.00007 0.00220 -0.00240 -0.00022 0.01083 D14 -3.09550 -0.00031 -0.01019 -0.00171 -0.01190 -3.10741 D15 -3.14028 0.00002 0.00253 -0.00030 0.00223 -3.13804 D16 0.03635 -0.00021 -0.00986 0.00039 -0.00945 0.02690 D17 -0.00670 0.00011 0.00161 -0.00056 0.00104 -0.00566 D18 -3.05306 -0.00000 -0.00811 -0.00246 -0.01065 -3.06371 D19 3.10043 0.00037 0.01399 -0.00137 0.01267 3.11310 D20 0.05407 0.00026 0.00427 -0.00327 0.00098 0.05505 D21 -0.00460 -0.00008 -0.00599 0.00444 -0.00154 -0.00614 D22 3.07399 0.00022 0.00463 0.00317 0.00779 3.08178 D23 3.03570 0.00011 0.00314 0.00752 0.01063 3.04633 D24 -0.16889 0.00041 0.01376 0.00625 0.01995 -0.14894 D25 -0.39725 -0.00581 -0.01956 -0.00692 -0.02643 -0.42368 D26 2.53892 0.00598 0.14331 -0.03098 0.11229 2.65121 D27 2.84664 -0.00601 -0.02933 -0.00961 -0.03889 2.80775 D28 -0.50037 0.00578 0.13354 -0.03366 0.09983 -0.40055 D29 2.58451 -0.00187 -0.00770 0.00540 -0.00227 2.58225 D30 -0.59310 0.00340 0.03892 0.06057 0.09944 -0.49366 D31 -0.49731 -0.00214 -0.01780 0.00666 -0.01110 -0.50841 D32 2.60827 0.00312 0.02881 0.06182 0.09061 2.69887 Item Value Threshold Converged? Maximum Force 0.009771 0.000450 NO RMS Force 0.002293 0.000300 NO Maximum Displacement 0.130354 0.001800 NO RMS Displacement 0.029287 0.001200 NO Predicted change in Energy=-1.583734D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000327 -0.005845 -0.002472 2 6 0 -0.000611 -0.005641 1.386925 3 6 0 1.203763 -0.002068 2.084584 4 6 0 2.409907 -0.003777 1.395093 5 6 0 2.442979 0.003881 -0.000230 6 6 0 1.213649 0.006273 -0.672975 7 7 0 1.168723 0.089901 -2.137552 8 8 0 2.085412 0.681152 -2.705302 9 8 0 0.188812 -0.370070 -2.712694 10 6 0 3.768242 -0.100659 -0.673731 11 8 0 4.803472 0.231753 -0.134077 12 1 0 3.783008 -0.557298 -1.672191 13 1 0 3.349711 -0.032856 1.930099 14 1 0 1.203025 -0.004787 3.166793 15 1 0 -0.942116 -0.001623 1.919933 16 1 0 -0.923644 0.011401 -0.562196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389397 0.000000 3 C 2.409165 1.391854 0.000000 4 C 2.785546 2.410532 1.389310 0.000000 5 C 2.442672 2.809879 2.425312 1.395736 0.000000 6 C 1.386316 2.391183 2.757589 2.389150 1.401372 7 N 2.435751 3.714621 4.223283 3.745517 2.489835 8 O 3.482073 4.644297 4.918039 4.169852 2.811400 9 O 2.741075 4.120141 4.917258 4.684159 3.546628 10 C 3.828415 4.296462 3.767569 2.476791 1.490254 11 O 4.810818 5.044701 4.234977 2.850086 2.375240 12 H 4.171419 4.896763 4.590658 3.405881 2.214961 13 H 3.867031 3.394177 2.151721 1.081808 2.132998 14 H 3.389797 2.148644 1.082213 2.143708 3.401116 15 H 2.140995 1.081918 2.152187 3.392863 3.891776 16 H 1.080422 2.156700 3.395805 3.865717 3.413211 6 7 8 9 10 6 C 0.000000 7 N 1.467651 0.000000 8 O 2.312096 1.229731 0.000000 9 O 2.313521 1.225800 2.168458 0.000000 10 C 2.556830 2.989413 2.751441 4.128229 0.000000 11 O 3.637042 4.152762 3.768422 5.320389 1.213846 12 H 2.813832 2.733115 2.341562 3.746458 1.098025 13 H 3.367534 4.617095 4.857490 5.626768 2.638124 14 H 3.839798 5.305301 5.977509 5.977493 4.619432 15 H 3.372026 4.574626 5.570001 4.782884 5.378139 16 H 2.140168 2.620287 3.754448 2.451065 4.694549 11 12 13 14 15 11 O 0.000000 12 H 2.007421 0.000000 13 H 2.538555 3.665962 0.000000 14 H 4.890287 5.511564 2.477591 0.000000 15 H 6.106161 5.961453 4.291953 2.481190 0.000000 16 H 5.747320 4.869094 4.947227 4.292825 2.482232 16 16 H 0.000000 Stoichiometry C7H5NO3 Framework group C1[X(C7H5NO3)] Deg. of freedom 42 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 0.056489 -1.812739 0.049352 2 6 0 1.415828 -2.097438 0.088945 3 6 0 2.345927 -1.062708 0.050110 4 6 0 1.919144 0.256788 -0.033366 5 6 0 0.560475 0.574545 -0.066937 6 6 0 -0.350476 -0.489326 -0.020155 7 7 0 -1.794242 -0.229374 0.024177 8 8 0 -2.171541 0.815768 0.551018 9 8 0 -2.550512 -1.095464 -0.400710 10 6 0 0.175577 2.001399 -0.258761 11 8 0 0.910675 2.921617 0.034928 12 1 0 -0.790566 2.194055 -0.743641 13 1 0 2.636277 1.064338 -0.095747 14 1 0 3.404772 -1.284631 0.078077 15 1 0 1.743835 -3.126211 0.156637 16 1 0 -0.681375 -2.600433 0.098404 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4004681 1.2312806 0.6709936 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.0836012316 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 16. 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 0.056489 -1.812739 0.049352 2 C 2 1.9255 1.100 1.415828 -2.097438 0.088945 3 C 3 1.9255 1.100 2.345927 -1.062708 0.050110 4 C 4 1.9255 1.100 1.919144 0.256788 -0.033366 5 C 5 1.9255 1.100 0.560475 0.574545 -0.066937 6 C 6 1.9255 1.100 -0.350476 -0.489326 -0.020155 7 N 7 1.8300 1.100 -1.794242 -0.229374 0.024177 8 O 8 1.7500 1.100 -2.171541 0.815768 0.551018 9 O 9 1.7500 1.100 -2.550512 -1.095464 -0.400710 10 C 10 1.9255 1.100 0.175577 2.001399 -0.258761 11 O 11 1.7500 1.100 0.910675 2.921617 0.034928 12 H 12 1.4430 1.100 -0.790566 2.194055 -0.743641 13 H 13 1.4430 1.100 2.636277 1.064338 -0.095747 14 H 14 1.4430 1.100 3.404772 -1.284631 0.078077 15 H 15 1.4430 1.100 1.743835 -3.126211 0.156637 16 H 16 1.4430 1.100 -0.681375 -2.600433 0.098404 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 327 RedAO= T EigKep= 1.45D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/384990/Gau-30676.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999847 0.000815 -0.000438 -0.017457 Ang= 2.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999895 0.001073 -0.000071 0.014459 Ang= 1.66 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= 6660300. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 1128. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1273 1047. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 563. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1133 413. Error on total polarization charges = 0.01256 SCF Done: E(RB3LYP) = -550.246852170 A.U. after 13 cycles NFock= 13 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 -0.000084119 -0.000271734 0.000507381 2 6 0.000438759 0.000164412 0.000100055 3 6 -0.000355984 -0.000056861 -0.000431356 4 6 0.000209416 -0.000027298 -0.000200364 5 6 -0.000223906 0.000340152 0.001147024 6 6 0.000624094 -0.001447546 -0.000783890 7 7 -0.004554741 0.006949813 -0.000092201 8 8 0.001259567 -0.002208982 -0.000459214 9 8 0.001677483 -0.002353722 -0.000038599 10 6 0.002612562 -0.002123948 0.001025685 11 8 -0.001932949 0.000554065 -0.000583544 12 1 0.000024240 0.000428106 -0.000210809 13 1 0.000215934 0.000203810 -0.000049286 14 1 0.000030142 -0.000051051 0.000142508 15 1 -0.000124640 0.000037259 0.000089503 16 1 0.000184140 -0.000136474 -0.000162891 ------------------------------------------------------------------- Cartesian Forces: Max 0.006949813 RMS 0.001492029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002940990 RMS 0.000818698 Search for a local minimum. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 4 2 DE= 4.68D-05 DEPred=-1.58D-04 R=-2.96D-01 Trust test=-2.96D-01 RLast= 1.21D-01 DXMaxT set to 9.25D-02 ITU= -1 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.56276. Iteration 1 RMS(Cart)= 0.01027792 RMS(Int)= 0.00014655 Iteration 2 RMS(Cart)= 0.00013905 RMS(Int)= 0.00002960 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62558 0.00001 -0.00084 0.00000 -0.00084 2.62474 R2 2.61976 0.00012 0.00096 0.00000 0.00096 2.62071 R3 2.04170 -0.00008 -0.00001 0.00000 -0.00001 2.04169 R4 2.63022 -0.00040 -0.00001 0.00000 -0.00001 2.63021 R5 2.04453 0.00015 0.00026 0.00000 0.00026 2.04479 R6 2.62542 -0.00008 -0.00111 0.00000 -0.00111 2.62431 R7 2.04509 0.00014 0.00030 0.00000 0.00030 2.04538 R8 2.63756 -0.00037 0.00077 0.00000 0.00077 2.63833 R9 2.04432 0.00016 0.00014 0.00000 0.00014 2.04446 R10 2.64821 0.00132 0.00011 0.00000 0.00011 2.64832 R11 2.81617 0.00060 0.00603 0.00000 0.00603 2.82220 R12 2.77346 0.00077 0.00613 0.00000 0.00613 2.77959 R13 2.32385 0.00009 -0.00211 0.00000 -0.00211 2.32174 R14 2.31643 -0.00044 -0.00153 0.00000 -0.00153 2.31489 R15 2.29384 -0.00175 -0.00278 0.00000 -0.00278 2.29106 R16 2.07497 0.00001 -0.00028 0.00000 -0.00028 2.07468 A1 2.07630 0.00032 0.00159 0.00000 0.00159 2.07789 A2 2.11470 0.00008 0.00128 0.00000 0.00128 2.11598 A3 2.09183 -0.00040 -0.00283 0.00000 -0.00284 2.08899 A4 2.09516 0.00009 -0.00038 0.00000 -0.00038 2.09478 A5 2.08661 -0.00003 0.00040 0.00000 0.00040 2.08701 A6 2.10140 -0.00006 -0.00003 0.00000 -0.00003 2.10137 A7 2.09724 0.00008 -0.00061 0.00000 -0.00061 2.09663 A8 2.09514 -0.00001 0.00017 0.00000 0.00017 2.09531 A9 2.09078 -0.00007 0.00044 0.00000 0.00044 2.09122 A10 2.11379 0.00007 0.00122 0.00000 0.00122 2.11501 A11 2.10458 0.00012 0.00230 0.00000 0.00230 2.10688 A12 2.06458 -0.00019 -0.00348 0.00000 -0.00348 2.06110 A13 2.04783 0.00019 -0.00027 0.00000 -0.00027 2.04756 A14 2.06291 -0.00131 -0.00599 0.00000 -0.00599 2.05692 A15 2.16914 0.00112 0.00623 0.00000 0.00623 2.17537 A16 2.13597 -0.00075 -0.00160 0.00000 -0.00160 2.13437 A17 2.04469 -0.00062 -0.00305 0.00000 -0.00305 2.04164 A18 2.10135 0.00137 0.00474 0.00000 0.00474 2.10608 A19 2.05477 0.00050 0.00237 0.00000 0.00245 2.05722 A20 2.06156 0.00000 0.00028 0.00000 0.00036 2.06192 A21 2.16482 -0.00016 -0.00161 0.00000 -0.00153 2.16329 A22 2.13921 -0.00104 -0.00239 0.00000 -0.00227 2.13694 A23 2.03990 0.00065 0.00079 0.00000 0.00091 2.04081 A24 2.10213 0.00046 0.00268 0.00000 0.00280 2.10493 D1 -0.00719 -0.00006 -0.00147 0.00000 -0.00147 -0.00866 D2 3.12734 -0.00008 -0.00131 0.00000 -0.00131 3.12603 D3 -3.11997 0.00002 -0.00285 0.00000 -0.00285 -3.12282 D4 0.01456 -0.00000 -0.00269 0.00000 -0.00269 0.01187 D5 0.01257 0.00022 0.00372 0.00000 0.00372 0.01629 D6 -3.07699 0.00018 0.00159 0.00000 0.00158 -3.07541 D7 3.12573 0.00015 0.00514 0.00000 0.00515 3.13088 D8 0.03617 0.00012 0.00301 0.00000 0.00301 0.03918 D9 -0.00423 -0.00004 -0.00114 0.00000 -0.00114 -0.00537 D10 -3.13852 -0.00002 0.00001 0.00000 0.00002 -3.13850 D11 -3.13870 -0.00002 -0.00131 0.00000 -0.00130 -3.14000 D12 0.01020 0.00000 -0.00015 0.00000 -0.00015 0.01005 D13 0.01083 -0.00003 0.00162 0.00000 0.00162 0.01245 D14 -3.10741 -0.00003 -0.00024 0.00000 -0.00024 -3.10765 D15 -3.13804 -0.00005 0.00047 0.00000 0.00047 -3.13758 D16 0.02690 -0.00005 -0.00139 0.00000 -0.00139 0.02551 D17 -0.00566 0.00019 0.00051 0.00000 0.00051 -0.00515 D18 -3.06371 0.00010 0.00048 0.00000 0.00048 -3.06323 D19 3.11310 0.00019 0.00239 0.00000 0.00239 3.11549 D20 0.05505 0.00011 0.00235 0.00000 0.00236 0.05741 D21 -0.00614 -0.00028 -0.00321 0.00000 -0.00321 -0.00935 D22 3.08178 -0.00030 -0.00123 0.00000 -0.00123 3.08055 D23 3.04633 -0.00032 -0.00384 0.00000 -0.00384 3.04249 D24 -0.14894 -0.00035 -0.00186 0.00000 -0.00186 -0.15080 D25 -0.42368 -0.00088 0.00156 0.00000 0.00156 -0.42211 D26 2.65121 0.00044 0.03434 0.00000 0.03434 2.68554 D27 2.80775 -0.00091 0.00192 0.00000 0.00192 2.80968 D28 -0.40055 0.00041 0.03470 0.00000 0.03470 -0.36585 D29 2.58225 0.00263 -0.00396 0.00000 -0.00397 2.57828 D30 -0.49366 -0.00294 -0.02948 0.00000 -0.02948 -0.52313 D31 -0.50841 0.00266 -0.00587 0.00000 -0.00587 -0.51428 D32 2.69887 -0.00291 -0.03138 0.00000 -0.03138 2.66749 Item Value Threshold Converged? Maximum Force 0.002941 0.000450 NO RMS Force 0.000819 0.000300 NO Maximum Displacement 0.042881 0.001800 NO RMS Displacement 0.010277 0.001200 NO Predicted change in Energy=-7.013917D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000383 -0.002912 -0.000950 2 6 0 -0.000523 -0.002586 1.388001 3 6 0 1.204128 -0.001187 2.085177 4 6 0 2.409060 -0.006558 1.394767 5 6 0 2.442469 0.001449 -0.000953 6 6 0 1.213069 0.008675 -0.673657 7 7 0 1.161274 0.094517 -2.141133 8 8 0 2.071544 0.688227 -2.714202 9 8 0 0.193923 -0.391375 -2.714488 10 6 0 3.774310 -0.108424 -0.667659 11 8 0 4.804923 0.219025 -0.119508 12 1 0 3.790288 -0.534606 -1.679314 13 1 0 3.350625 -0.037097 1.926737 14 1 0 1.203998 -0.003827 3.167544 15 1 0 -0.941914 0.003067 1.921476 16 1 0 -0.922897 0.013351 -0.561833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388951 0.000000 3 C 2.408512 1.391848 0.000000 4 C 2.783840 2.409596 1.388725 0.000000 5 C 2.442090 2.810234 2.425991 1.396142 0.000000 6 C 1.386822 2.392355 2.758866 2.389352 1.401431 7 N 2.436707 3.716717 4.227610 3.750969 2.496095 8 O 3.482688 4.647446 4.925621 4.180941 2.823290 9 O 2.748026 4.125455 4.920319 4.684111 3.545919 10 C 3.833818 4.299570 3.767684 2.475456 1.493442 11 O 4.811124 5.041231 4.227867 2.843251 2.375413 12 H 4.178873 4.905273 4.598277 3.411245 2.218302 13 H 3.865393 3.394352 2.152636 1.081882 2.131249 14 H 3.389402 2.148871 1.082371 2.143578 3.401943 15 H 2.140953 1.082056 2.152280 3.392129 3.892272 16 H 1.080416 2.157052 3.395748 3.864015 3.411805 6 7 8 9 10 6 C 0.000000 7 N 1.470897 0.000000 8 O 2.315728 1.228614 0.000000 9 O 2.315964 1.224988 2.165873 0.000000 10 C 2.563924 3.006703 2.778920 4.133853 0.000000 11 O 3.640433 4.168771 3.797887 5.326146 1.212376 12 H 2.819319 2.742405 2.349552 3.745123 1.097876 13 H 3.366495 4.621487 4.868312 5.624167 2.629732 14 H 3.841232 5.309760 5.985525 5.980698 4.618034 15 H 3.373232 4.575648 5.571345 4.789349 5.381340 16 H 2.138895 2.616208 3.748977 2.458661 4.699976 11 12 13 14 15 11 O 0.000000 12 H 2.007595 0.000000 13 H 2.523431 3.666664 0.000000 14 H 4.880681 5.519299 2.479661 0.000000 15 H 6.102327 5.970637 4.292730 2.481465 0.000000 16 H 5.748554 4.874744 4.945555 4.293277 2.483403 16 16 H 0.000000 Stoichiometry C7H5NO3 Framework group C1[X(C7H5NO3)] Deg. of freedom 42 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 0.021324 -1.812554 0.051499 2 6 0 1.374280 -2.124308 0.090251 3 6 0 2.324500 -1.108064 0.050630 4 6 0 1.923052 0.218668 -0.034109 5 6 0 0.570683 0.564022 -0.066355 6 6 0 -0.361399 -0.481309 -0.016208 7 7 0 -1.804066 -0.198524 0.031533 8 8 0 -2.166889 0.848146 0.562885 9 8 0 -2.572665 -1.038206 -0.420999 10 6 0 0.222520 2.003196 -0.261120 11 8 0 0.983282 2.901368 0.029366 12 1 0 -0.752790 2.221755 -0.715361 13 1 0 2.653633 1.014132 -0.097015 14 1 0 3.378994 -1.350603 0.077911 15 1 0 1.682125 -3.159451 0.157746 16 1 0 -0.733087 -2.584539 0.098439 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4011270 1.2243455 0.6698891 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.6757217192 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 16. 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 0.021324 -1.812554 0.051499 2 C 2 1.9255 1.100 1.374280 -2.124308 0.090251 3 C 3 1.9255 1.100 2.324500 -1.108064 0.050630 4 C 4 1.9255 1.100 1.923052 0.218668 -0.034109 5 C 5 1.9255 1.100 0.570683 0.564022 -0.066355 6 C 6 1.9255 1.100 -0.361399 -0.481309 -0.016208 7 N 7 1.8300 1.100 -1.804066 -0.198524 0.031533 8 O 8 1.7500 1.100 -2.166889 0.848146 0.562885 9 O 9 1.7500 1.100 -2.572665 -1.038206 -0.420999 10 C 10 1.9255 1.100 0.222520 2.003196 -0.261120 11 O 11 1.7500 1.100 0.983282 2.901368 0.029366 12 H 12 1.4430 1.100 -0.752790 2.221755 -0.715361 13 H 13 1.4430 1.100 2.653633 1.014132 -0.097015 14 H 14 1.4430 1.100 3.378994 -1.350603 0.077911 15 H 15 1.4430 1.100 1.682125 -3.159451 0.157746 16 H 16 1.4430 1.100 -0.733087 -2.584539 0.098439 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 327 RedAO= T EigKep= 1.45D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/384990/Gau-30676.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999973 0.000364 -0.000199 -0.007281 Ang= 0.84 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999948 -0.000451 0.000240 0.010176 Ang= -1.17 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= 6696108. Iteration 1 A*A^-1 deviation from unit magnitude is 2.44D-15 for 86. Iteration 1 A*A^-1 deviation from orthogonality is 1.57D-15 for 632 234. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1082 361. Error on total polarization charges = 0.01254 SCF Done: E(RB3LYP) = -550.246967436 A.U. after 9 cycles NFock= 9 Conv=0.36D-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 0.000203397 -0.000115106 -0.000337784 2 6 0.000296508 0.000085592 0.000342387 3 6 -0.000450057 -0.000034657 -0.000112357 4 6 0.000331703 -0.000046530 -0.000588019 5 6 0.001140775 -0.000514491 0.000958823 6 6 -0.000073918 -0.000669409 -0.001355169 7 7 -0.002150929 0.003023287 0.000698064 8 8 0.001876999 -0.000560490 0.000101875 9 8 -0.000086772 -0.001560352 0.000316835 10 6 -0.001059674 0.001229440 -0.000653506 11 8 -0.000132566 -0.000269220 0.000371385 12 1 0.000099685 -0.000635668 0.000049381 13 1 0.000042079 0.000090000 0.000157750 14 1 0.000032867 -0.000018553 0.000043668 15 1 -0.000062565 -0.000008115 0.000021229 16 1 -0.000007532 0.000004271 -0.000014563 ------------------------------------------------------------------- Cartesian Forces: Max 0.003023287 RMS 0.000793516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001461749 RMS 0.000465459 Search for a local minimum. Step number 5 out of a maximum of 82 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 ITU= 0 -1 -1 1 0 Eigenvalues --- 0.00373 0.00769 0.01707 0.01737 0.02001 Eigenvalues --- 0.02183 0.02200 0.02216 0.02226 0.02231 Eigenvalues --- 0.02245 0.04046 0.08085 0.15101 0.15999 Eigenvalues --- 0.16000 0.16004 0.16049 0.21159 0.22009 Eigenvalues --- 0.22397 0.22966 0.24592 0.25001 0.25019 Eigenvalues --- 0.29713 0.30544 0.33908 0.34279 0.35638 Eigenvalues --- 0.35674 0.35723 0.35931 0.42720 0.43285 Eigenvalues --- 0.46480 0.46731 0.47310 0.47781 0.87655 Eigenvalues --- 0.93560 0.99694 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-3.85796384D-04. DidBck=T Rises=F RFO-DIIS coefs: -0.66921 1.66921 Iteration 1 RMS(Cart)= 0.04531711 RMS(Int)= 0.00179827 Iteration 2 RMS(Cart)= 0.00174079 RMS(Int)= 0.00024237 Iteration 3 RMS(Cart)= 0.00000207 RMS(Int)= 0.00024236 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62474 0.00026 0.00141 0.00174 0.00315 2.62789 R2 2.62071 -0.00029 -0.00160 -0.00201 -0.00360 2.61711 R3 2.04169 0.00001 0.00002 0.00009 0.00011 2.04180 R4 2.63021 -0.00018 0.00002 -0.00027 -0.00026 2.62995 R5 2.04479 0.00007 -0.00044 -0.00024 -0.00067 2.04411 R6 2.62431 0.00025 0.00185 0.00219 0.00403 2.62834 R7 2.04538 0.00004 -0.00050 -0.00035 -0.00085 2.04453 R8 2.63833 -0.00040 -0.00128 -0.00200 -0.00328 2.63505 R9 2.04446 0.00011 -0.00023 0.00002 -0.00021 2.04425 R10 2.64832 0.00029 -0.00019 0.00029 0.00010 2.64842 R11 2.82220 -0.00090 -0.01006 -0.01134 -0.02140 2.80079 R12 2.77959 -0.00105 -0.01024 -0.01220 -0.02244 2.75715 R13 2.32174 0.00107 0.00352 0.00427 0.00780 2.32954 R14 2.31489 0.00054 0.00256 0.00294 0.00550 2.32039 R15 2.29106 -0.00002 0.00464 0.00437 0.00901 2.30007 R16 2.07468 0.00020 0.00047 0.00112 0.00159 2.07627 A1 2.07789 -0.00009 -0.00266 -0.00290 -0.00557 2.07232 A2 2.11598 0.00006 -0.00213 -0.00172 -0.00385 2.11213 A3 2.08899 0.00004 0.00473 0.00456 0.00929 2.09828 A4 2.09478 0.00004 0.00063 0.00070 0.00132 2.09610 A5 2.08701 -0.00003 -0.00067 -0.00073 -0.00140 2.08561 A6 2.10137 -0.00001 0.00004 0.00003 0.00008 2.10145 A7 2.09663 0.00007 0.00102 0.00137 0.00238 2.09900 A8 2.09531 -0.00000 -0.00028 -0.00027 -0.00055 2.09476 A9 2.09122 -0.00007 -0.00073 -0.00108 -0.00180 2.08942 A10 2.11501 -0.00018 -0.00203 -0.00266 -0.00471 2.11030 A11 2.10688 -0.00003 -0.00384 -0.00371 -0.00755 2.09933 A12 2.06110 0.00021 0.00581 0.00633 0.01213 2.07324 A13 2.04756 0.00019 0.00045 0.00103 0.00148 2.04903 A14 2.05692 0.00033 0.00999 0.01066 0.02066 2.07758 A15 2.17537 -0.00052 -0.01040 -0.01152 -0.02193 2.15344 A16 2.13437 -0.00003 0.00267 0.00255 0.00521 2.13958 A17 2.04164 0.00025 0.00508 0.00574 0.01082 2.05247 A18 2.10608 -0.00021 -0.00791 -0.00841 -0.01632 2.08976 A19 2.05722 -0.00062 -0.00409 -0.00384 -0.00909 2.04812 A20 2.06192 -0.00051 -0.00060 -0.00033 -0.00209 2.05983 A21 2.16329 0.00123 0.00256 0.00926 0.01065 2.17394 A22 2.13694 -0.00049 0.00379 0.00392 0.00793 2.14487 A23 2.04081 0.00026 -0.00152 0.00107 -0.00023 2.04059 A24 2.10493 0.00021 -0.00467 -0.00288 -0.00733 2.09760 D1 -0.00866 -0.00000 0.00246 0.00238 0.00484 -0.00382 D2 3.12603 -0.00001 0.00218 0.00194 0.00412 3.13015 D3 -3.12282 0.00002 0.00476 0.00493 0.00968 -3.11314 D4 0.01187 0.00002 0.00448 0.00449 0.00896 0.02083 D5 0.01629 0.00003 -0.00621 -0.00430 -0.01051 0.00578 D6 -3.07541 0.00005 -0.00265 -0.00122 -0.00383 -3.07924 D7 3.13088 0.00001 -0.00859 -0.00690 -0.01552 3.11536 D8 0.03918 0.00003 -0.00503 -0.00383 -0.00884 0.03034 D9 -0.00537 -0.00000 0.00190 0.00160 0.00348 -0.00188 D10 -3.13850 -0.00001 -0.00003 -0.00073 -0.00077 -3.13928 D11 -3.14000 -0.00000 0.00218 0.00204 0.00422 -3.13578 D12 0.01005 -0.00001 0.00026 -0.00028 -0.00004 0.01001 D13 0.01245 -0.00002 -0.00270 -0.00383 -0.00653 0.00592 D14 -3.10765 -0.00004 0.00040 -0.00123 -0.00085 -3.10850 D15 -3.13758 -0.00001 -0.00078 -0.00150 -0.00229 -3.13986 D16 0.02551 -0.00003 0.00232 0.00110 0.00339 0.02890 D17 -0.00515 0.00005 -0.00085 0.00196 0.00113 -0.00402 D18 -3.06323 0.00002 -0.00079 0.00047 -0.00033 -3.06357 D19 3.11549 0.00007 -0.00399 -0.00069 -0.00469 3.11080 D20 0.05741 0.00003 -0.00393 -0.00218 -0.00616 0.05125 D21 -0.00935 -0.00006 0.00536 0.00212 0.00748 -0.00187 D22 3.08055 -0.00007 0.00206 -0.00066 0.00143 3.08198 D23 3.04249 0.00003 0.00641 0.00494 0.01132 3.05381 D24 -0.15080 0.00002 0.00311 0.00216 0.00528 -0.14553 D25 -0.42211 0.00039 -0.00261 -0.07759 -0.08021 -0.50233 D26 2.68554 -0.00053 -0.05731 -0.00646 -0.06378 2.62176 D27 2.80968 0.00032 -0.00321 -0.07997 -0.08317 2.72651 D28 -0.36585 -0.00061 -0.05791 -0.00883 -0.06674 -0.43259 D29 2.57828 0.00145 0.00662 0.10274 0.10934 2.68762 D30 -0.52313 -0.00132 0.04920 -0.03218 0.01706 -0.50608 D31 -0.51428 0.00146 0.00980 0.10543 0.11519 -0.39908 D32 2.66749 -0.00130 0.05238 -0.02948 0.02291 2.69041 Item Value Threshold Converged? Maximum Force 0.001462 0.000450 NO RMS Force 0.000465 0.000300 NO Maximum Displacement 0.178606 0.001800 NO RMS Displacement 0.045279 0.001200 NO Predicted change in Energy=-2.042296D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004583 0.004659 -0.000769 2 6 0 -0.003879 -0.007075 1.389800 3 6 0 1.200543 -0.014077 2.087067 4 6 0 2.409078 -0.011655 1.398643 5 6 0 2.439377 0.004857 0.004663 6 6 0 1.209437 0.013795 -0.667146 7 7 0 1.180706 0.106574 -2.122932 8 8 0 2.166059 0.596253 -2.678756 9 8 0 0.207539 -0.356504 -2.711352 10 6 0 3.746090 -0.094158 -0.687700 11 8 0 4.785715 0.306673 -0.197848 12 1 0 3.749331 -0.569268 -1.678375 13 1 0 3.345136 -0.048000 1.939659 14 1 0 1.199635 -0.025374 3.168927 15 1 0 -0.945069 -0.003521 1.922922 16 1 0 -0.930454 0.036559 -0.556795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390618 0.000000 3 C 2.410754 1.391712 0.000000 4 C 2.790050 2.412978 1.390860 0.000000 5 C 2.443966 2.808602 2.423112 1.394407 0.000000 6 C 1.384914 2.388221 2.754369 2.388990 1.401484 7 N 2.432873 3.708833 4.211774 3.731537 2.474118 8 O 3.497611 4.650353 4.900795 4.129624 2.761375 9 O 2.742754 4.121438 4.912040 4.675228 3.533896 10 C 3.814339 4.287873 3.766371 2.479361 1.482117 11 O 4.803853 5.055617 4.263470 2.880714 2.374322 12 H 4.151581 4.880199 4.580733 3.402242 2.208669 13 H 3.871518 3.394101 2.149921 1.081769 2.137149 14 H 3.390872 2.148039 1.081919 2.144026 3.398594 15 H 2.141301 1.081699 2.151908 3.394885 3.890278 16 H 1.080472 2.156311 3.396133 3.870212 3.416431 6 7 8 9 10 6 C 0.000000 7 N 1.459022 0.000000 8 O 2.302380 1.232739 0.000000 9 O 2.306447 1.227897 2.178211 0.000000 10 C 2.539032 2.946418 2.633908 4.084768 0.000000 11 O 3.618809 4.091708 3.619580 5.264712 1.217144 12 H 2.795283 2.692996 2.205890 3.695483 1.098716 13 H 3.370529 4.605790 4.809890 5.618861 2.658178 14 H 3.836286 5.293537 5.959513 5.972569 4.621983 15 H 3.369073 4.571649 5.586975 4.788487 5.369407 16 H 2.142856 2.629579 3.795309 2.468126 4.680202 11 12 13 14 15 11 O 0.000000 12 H 2.008314 0.000000 13 H 2.601922 3.677672 0.000000 14 H 4.930050 5.503918 2.472809 0.000000 15 H 6.118478 5.943636 4.290468 2.480476 0.000000 16 H 5.733794 4.850295 4.951778 4.292100 2.480084 16 16 H 0.000000 Stoichiometry C7H5NO3 Framework group C1[X(C7H5NO3)] Deg. of freedom 42 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 0.359885 -1.787768 0.070463 2 6 0 1.749314 -1.841534 0.090853 3 6 0 2.494168 -0.667593 0.028255 4 6 0 1.854706 0.564590 -0.057212 5 6 0 0.463010 0.649698 -0.074758 6 6 0 -0.257473 -0.550561 -0.008121 7 7 0 -1.714854 -0.517333 0.052530 8 8 0 -2.240885 0.516554 0.469681 9 8 0 -2.331972 -1.493222 -0.365248 10 6 0 -0.174357 1.973830 -0.267393 11 8 0 0.348241 3.016057 0.082029 12 1 0 -1.154038 1.986658 -0.764624 13 1 0 2.433349 1.475125 -0.136722 14 1 0 3.575128 -0.711006 0.042041 15 1 0 2.244196 -2.800696 0.162772 16 1 0 -0.233252 -2.687832 0.144584 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3997182 1.2566503 0.6755775 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 574.6414097719 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 16. 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 0.359885 -1.787768 0.070463 2 C 2 1.9255 1.100 1.749314 -1.841534 0.090853 3 C 3 1.9255 1.100 2.494168 -0.667593 0.028255 4 C 4 1.9255 1.100 1.854706 0.564590 -0.057212 5 C 5 1.9255 1.100 0.463010 0.649698 -0.074758 6 C 6 1.9255 1.100 -0.257473 -0.550561 -0.008121 7 N 7 1.8300 1.100 -1.714854 -0.517333 0.052530 8 O 8 1.7500 1.100 -2.240885 0.516554 0.469681 9 O 9 1.7500 1.100 -2.331972 -1.493222 -0.365248 10 C 10 1.9255 1.100 -0.174357 1.973830 -0.267393 11 O 11 1.7500 1.100 0.348241 3.016057 0.082029 12 H 12 1.4430 1.100 -1.154038 1.986658 -0.764624 13 H 13 1.4430 1.100 2.433349 1.475125 -0.136722 14 H 14 1.4430 1.100 3.575128 -0.711006 0.042041 15 H 15 1.4430 1.100 2.244196 -2.800696 0.162772 16 H 16 1.4430 1.100 -0.233252 -2.687832 0.144584 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 327 RedAO= T EigKep= 1.45D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384990/Gau-30676.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.995641 0.002116 -0.001037 -0.093242 Ang= 10.70 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= 6615675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1111. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1259 204. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 978 71. Error on total polarization charges = 0.01265 SCF Done: E(RB3LYP) = -550.246085098 A.U. after 14 cycles NFock= 14 Conv=0.17D-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 -0.000543778 0.000125749 0.003036046 2 6 0.000146185 -0.000204806 -0.000736022 3 6 0.000150060 0.000171225 -0.000960180 4 6 -0.000516801 -0.000622825 0.000791196 5 6 -0.003082411 -0.000348729 0.002152741 6 6 -0.001292891 0.003044635 0.001113696 7 7 0.003148695 -0.008155434 -0.002662733 8 8 -0.007324101 0.002978462 -0.002824214 9 8 0.001760535 0.004596433 -0.000670282 10 6 0.010869280 0.002591017 -0.001308116 11 8 -0.005129369 -0.002121750 -0.000095032 12 1 0.000912989 -0.002094354 0.002647542 13 1 0.000573490 0.000250996 -0.000546956 14 1 0.000027984 0.000007520 0.000340973 15 1 -0.000176889 0.000062909 0.000269518 16 1 0.000477023 -0.000281048 -0.000548175 ------------------------------------------------------------------- Cartesian Forces: Max 0.010869280 RMS 0.002845496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009856638 RMS 0.003143976 Search for a local minimum. Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 6 5 DE= 8.82D-04 DEPred=-2.04D-04 R=-4.32D+00 Trust test=-4.32D+00 RLast= 2.28D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00470 0.00869 0.01709 0.01751 0.02171 Eigenvalues --- 0.02195 0.02216 0.02226 0.02231 0.02244 Eigenvalues --- 0.02327 0.06846 0.10814 0.15400 0.15996 Eigenvalues --- 0.16000 0.16001 0.16061 0.21995 0.22253 Eigenvalues --- 0.22583 0.24407 0.24628 0.24996 0.26979 Eigenvalues --- 0.29647 0.33570 0.34007 0.35636 0.35671 Eigenvalues --- 0.35704 0.35886 0.37382 0.42815 0.45124 Eigenvalues --- 0.46706 0.47290 0.47738 0.54566 0.88425 Eigenvalues --- 0.93599 0.99685 RFO step: Lambda=-1.29947240D-04 EMin= 4.69878382D-03 Quartic linear search produced a step of -0.83786. Iteration 1 RMS(Cart)= 0.03459962 RMS(Int)= 0.00092687 Iteration 2 RMS(Cart)= 0.00089975 RMS(Int)= 0.00011724 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00011724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62789 -0.00116 -0.00264 0.00067 -0.00197 2.62592 R2 2.61711 0.00178 0.00302 -0.00067 0.00235 2.61946 R3 2.04180 -0.00013 -0.00009 0.00007 -0.00002 2.04178 R4 2.62995 -0.00138 0.00022 -0.00090 -0.00068 2.62927 R5 2.04411 0.00029 0.00057 0.00019 0.00076 2.04487 R6 2.62834 -0.00116 -0.00338 0.00085 -0.00253 2.62582 R7 2.04453 0.00034 0.00071 0.00012 0.00083 2.04536 R8 2.63505 0.00029 0.00275 -0.00135 0.00140 2.63644 R9 2.04425 0.00021 0.00018 0.00034 0.00052 2.04477 R10 2.64842 0.00618 -0.00009 0.00257 0.00248 2.65090 R11 2.80079 0.00539 0.01793 -0.00379 0.01415 2.81494 R12 2.75715 0.00615 0.01880 -0.00459 0.01421 2.77136 R13 2.32954 -0.00340 -0.00653 0.00198 -0.00455 2.32499 R14 2.32039 -0.00281 -0.00461 0.00117 -0.00343 2.31696 R15 2.30007 -0.00512 -0.00755 0.00086 -0.00669 2.29338 R16 2.07627 -0.00148 -0.00133 0.00041 -0.00092 2.07535 A1 2.07232 0.00248 0.00467 0.00017 0.00483 2.07715 A2 2.11213 -0.00052 0.00323 -0.00055 0.00268 2.11481 A3 2.09828 -0.00196 -0.00778 0.00031 -0.00747 2.09081 A4 2.09610 -0.00006 -0.00111 -0.00001 -0.00111 2.09499 A5 2.08561 0.00018 0.00117 -0.00006 0.00111 2.08672 A6 2.10145 -0.00012 -0.00006 0.00006 -0.00001 2.10145 A7 2.09900 0.00005 -0.00199 0.00056 -0.00143 2.09757 A8 2.09476 0.00000 0.00046 0.00008 0.00054 2.09530 A9 2.08942 -0.00005 0.00151 -0.00064 0.00087 2.09029 A10 2.11030 0.00188 0.00394 -0.00049 0.00345 2.11375 A11 2.09933 -0.00017 0.00632 -0.00145 0.00488 2.10421 A12 2.07324 -0.00171 -0.01017 0.00191 -0.00825 2.06498 A13 2.04903 -0.00103 -0.00124 0.00048 -0.00077 2.04827 A14 2.07758 -0.00869 -0.01731 -0.00007 -0.01737 2.06021 A15 2.15344 0.00969 0.01837 -0.00045 0.01793 2.17137 A16 2.13958 -0.00332 -0.00437 -0.00070 -0.00508 2.13451 A17 2.05247 -0.00654 -0.00907 -0.00100 -0.01006 2.04240 A18 2.08976 0.00986 0.01368 0.00162 0.01530 2.10506 A19 2.04812 0.00643 0.00762 -0.00110 0.00706 2.05518 A20 2.05983 -0.00002 0.00175 -0.00346 -0.00118 2.05865 A21 2.17394 -0.00594 -0.00893 0.00376 -0.00463 2.16931 A22 2.14487 -0.00317 -0.00664 -0.00249 -0.00934 2.13553 A23 2.04059 0.00200 0.00019 0.00256 0.00254 2.04313 A24 2.09760 0.00111 0.00614 -0.00047 0.00547 2.10306 D1 -0.00382 -0.00000 -0.00406 0.00136 -0.00270 -0.00652 D2 3.13015 -0.00015 -0.00345 -0.00014 -0.00359 3.12655 D3 -3.11314 0.00009 -0.00811 0.00377 -0.00434 -3.11748 D4 0.02083 -0.00006 -0.00751 0.00227 -0.00524 0.01560 D5 0.00578 0.00051 0.00881 0.00238 0.01118 0.01696 D6 -3.07924 0.00022 0.00321 0.00410 0.00730 -3.07194 D7 3.11536 0.00044 0.01300 -0.00002 0.01299 3.12835 D8 0.03034 0.00015 0.00741 0.00170 0.00911 0.03945 D9 -0.00188 -0.00028 -0.00292 -0.00160 -0.00451 -0.00640 D10 -3.13928 -0.00013 0.00065 -0.00173 -0.00108 -3.14035 D11 -3.13578 -0.00013 -0.00353 -0.00008 -0.00362 -3.13940 D12 0.01001 0.00002 0.00003 -0.00021 -0.00018 0.00983 D13 0.00592 0.00007 0.00547 -0.00191 0.00357 0.00949 D14 -3.10850 0.00014 0.00072 -0.00038 0.00035 -3.10815 D15 -3.13986 -0.00009 0.00192 -0.00177 0.00014 -3.13972 D16 0.02890 -0.00001 -0.00284 -0.00025 -0.00307 0.02583 D17 -0.00402 0.00042 -0.00095 0.00539 0.00444 0.00043 D18 -3.06357 0.00030 0.00028 0.00595 0.00623 -3.05734 D19 3.11080 0.00037 0.00393 0.00384 0.00778 3.11859 D20 0.05125 0.00025 0.00516 0.00440 0.00957 0.06082 D21 -0.00187 -0.00071 -0.00626 -0.00570 -0.01195 -0.01382 D22 3.08198 -0.00093 -0.00120 -0.00755 -0.00875 3.07323 D23 3.05381 -0.00155 -0.00949 -0.00627 -0.01574 3.03807 D24 -0.14553 -0.00177 -0.00442 -0.00811 -0.01254 -0.15806 D25 -0.50233 0.00082 0.06721 -0.03925 0.02796 -0.47437 D26 2.62176 -0.00315 0.05344 -0.06592 -0.01247 2.60929 D27 2.72651 0.00129 0.06969 -0.03870 0.03098 2.75748 D28 -0.43259 -0.00267 0.05592 -0.06537 -0.00945 -0.44204 D29 2.68762 -0.00596 -0.09161 0.01248 -0.07914 2.60848 D30 -0.50608 0.00337 -0.01429 -0.00353 -0.01783 -0.52391 D31 -0.39908 -0.00582 -0.09651 0.01423 -0.08228 -0.48137 D32 2.69041 0.00351 -0.01920 -0.00178 -0.02097 2.66943 Item Value Threshold Converged? Maximum Force 0.009857 0.000450 NO RMS Force 0.003144 0.000300 NO Maximum Displacement 0.158135 0.001800 NO RMS Displacement 0.034700 0.001200 NO Predicted change in Energy=-1.276676D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000461 -0.002238 -0.002446 2 6 0 -0.000339 -0.007862 1.387121 3 6 0 1.204241 -0.005649 2.083422 4 6 0 2.410163 -0.005500 1.393112 5 6 0 2.442334 0.003785 -0.001632 6 6 0 1.211631 0.013455 -0.674773 7 7 0 1.161116 0.109766 -2.137276 8 8 0 2.091052 0.679934 -2.706347 9 8 0 0.191842 -0.373525 -2.711917 10 6 0 3.767783 -0.107294 -0.672273 11 8 0 4.795247 0.267622 -0.146358 12 1 0 3.791411 -0.599140 -1.653923 13 1 0 3.350307 -0.034941 1.927982 14 1 0 1.204677 -0.011191 3.165768 15 1 0 -0.941536 -0.005939 1.921054 16 1 0 -0.924809 0.018454 -0.561508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389577 0.000000 3 C 2.408767 1.391350 0.000000 4 C 2.785444 2.410511 1.389523 0.000000 5 C 2.442802 2.809879 2.424956 1.395146 0.000000 6 C 1.386159 2.391805 2.758270 2.390185 1.402798 7 N 2.432962 3.712706 4.222495 3.746604 2.492735 8 O 3.485809 4.647952 4.919181 4.168599 2.809993 9 O 2.741545 4.119800 4.914830 4.680561 3.542982 10 C 3.828755 4.295316 3.765094 2.473724 1.489602 11 O 4.805450 5.042331 4.235790 2.851875 2.372079 12 H 4.178752 4.896420 4.584041 3.397746 2.216663 13 H 3.867204 3.394127 2.151888 1.082046 2.132915 14 H 3.389692 2.148409 1.082360 2.143720 3.400653 15 H 2.141376 1.082100 2.151911 3.393024 3.891965 16 H 1.080462 2.156963 3.395451 3.865637 3.413404 6 7 8 9 10 6 C 0.000000 7 N 1.466541 0.000000 8 O 2.311898 1.230331 0.000000 9 O 2.310775 1.226081 2.171821 0.000000 10 C 2.559004 2.998010 2.751111 4.125334 0.000000 11 O 3.631271 4.146755 3.746493 5.308908 1.213602 12 H 2.826531 2.766700 2.373783 3.758611 1.098229 13 H 3.369066 4.619504 4.855283 5.623095 2.634548 14 H 3.840625 5.304601 5.978716 5.975307 4.616200 15 H 3.372658 4.572152 5.574931 4.783731 5.377110 16 H 2.139446 2.615811 3.759429 2.454550 4.695584 11 12 13 14 15 11 O 0.000000 12 H 2.007913 0.000000 13 H 2.546032 3.652798 0.000000 14 H 4.892863 5.501482 2.477177 0.000000 15 H 6.104073 5.960969 4.291947 2.481042 0.000000 16 H 5.740512 4.880321 4.947427 4.292805 2.482739 16 16 H 0.000000 Stoichiometry C7H5NO3 Framework group C1[X(C7H5NO3)] Deg. of freedom 42 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 0.086361 -1.811793 0.055418 2 6 0 1.450471 -2.074290 0.090424 3 6 0 2.362934 -1.024838 0.046645 4 6 0 1.914607 0.287528 -0.039807 5 6 0 0.551487 0.582873 -0.073090 6 6 0 -0.343426 -0.495847 -0.015335 7 7 0 -1.790367 -0.263574 0.040812 8 8 0 -2.182570 0.789369 0.542015 9 8 0 -2.529886 -1.134021 -0.404954 10 6 0 0.147223 2.002057 -0.276562 11 8 0 0.851955 2.932278 0.056411 12 1 0 -0.802881 2.181179 -0.797451 13 1 0 2.618912 1.106358 -0.105334 14 1 0 3.425538 -1.229033 0.072734 15 1 0 1.795595 -3.097529 0.159792 16 1 0 -0.638529 -2.611096 0.110635 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3999260 1.2333393 0.6717735 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.1156240777 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 16. 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 0.086361 -1.811793 0.055418 2 C 2 1.9255 1.100 1.450471 -2.074290 0.090424 3 C 3 1.9255 1.100 2.362934 -1.024838 0.046645 4 C 4 1.9255 1.100 1.914607 0.287528 -0.039807 5 C 5 1.9255 1.100 0.551487 0.582873 -0.073090 6 C 6 1.9255 1.100 -0.343426 -0.495847 -0.015335 7 N 7 1.8300 1.100 -1.790367 -0.263574 0.040812 8 O 8 1.7500 1.100 -2.182570 0.789369 0.542015 9 O 9 1.7500 1.100 -2.529886 -1.134021 -0.404954 10 C 10 1.9255 1.100 0.147223 2.002057 -0.276562 11 O 11 1.7500 1.100 0.851955 2.932278 0.056411 12 H 12 1.4430 1.100 -0.802881 2.181179 -0.797451 13 H 13 1.4430 1.100 2.618912 1.106358 -0.105334 14 H 14 1.4430 1.100 3.425538 -1.229033 0.072734 15 H 15 1.4430 1.100 1.795595 -3.097529 0.159792 16 H 16 1.4430 1.100 -0.638529 -2.611096 0.110635 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 327 RedAO= T EigKep= 1.46D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/384990/Gau-30676.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999832 0.000621 -0.000109 -0.018293 Ang= 2.10 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997181 -0.001536 0.000941 0.075008 Ang= -8.61 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= 6633507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 213. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1471 248. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 213. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 870 584. Error on total polarization charges = 0.01260 SCF Done: E(RB3LYP) = -550.247027488 A.U. after 13 cycles NFock= 13 Conv=0.35D-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 -0.000102219 0.000155711 0.000882636 2 6 0.000059755 -0.000010849 -0.000016109 3 6 -0.000253535 0.000045123 -0.000135892 4 6 0.000170220 -0.000219691 0.000054285 5 6 -0.001367565 0.000352011 0.000122754 6 6 -0.000026752 0.000187375 0.000372275 7 7 0.000544695 -0.001090093 -0.000197775 8 8 -0.001025199 -0.000423299 -0.000055869 9 8 0.000904798 0.001024180 -0.000518871 10 6 0.002458763 0.000159124 0.000690886 11 8 -0.001311644 -0.000282084 -0.000665734 12 1 -0.000265140 0.000116254 -0.000358903 13 1 0.000068153 0.000032928 -0.000142007 14 1 0.000012748 -0.000006959 0.000047283 15 1 -0.000005884 -0.000012678 0.000033976 16 1 0.000138805 -0.000027056 -0.000112936 ------------------------------------------------------------------- Cartesian Forces: Max 0.002458763 RMS 0.000597337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001483901 RMS 0.000411442 Search for a local minimum. Step number 7 out of a maximum of 82 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 6 5 7 DE= -6.01D-05 DEPred=-1.28D-04 R= 4.70D-01 Trust test= 4.70D-01 RLast= 1.40D-01 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00346 0.00983 0.01712 0.01747 0.02185 Eigenvalues --- 0.02202 0.02217 0.02228 0.02231 0.02245 Eigenvalues --- 0.02566 0.07384 0.11431 0.15618 0.15989 Eigenvalues --- 0.15999 0.16001 0.16071 0.21979 0.22078 Eigenvalues --- 0.22578 0.24380 0.24546 0.25015 0.27681 Eigenvalues --- 0.33361 0.33489 0.35561 0.35632 0.35671 Eigenvalues --- 0.35775 0.36006 0.37417 0.42798 0.45185 Eigenvalues --- 0.46591 0.47293 0.47925 0.54977 0.91369 Eigenvalues --- 0.93899 0.99907 RFO step: Lambda=-1.92648994D-05 EMin= 3.45843669D-03 Quartic linear search produced a step of -0.25759. Iteration 1 RMS(Cart)= 0.00427918 RMS(Int)= 0.00002257 Iteration 2 RMS(Cart)= 0.00002386 RMS(Int)= 0.00000801 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62592 -0.00005 -0.00031 0.00016 -0.00014 2.62578 R2 2.61946 0.00035 0.00032 0.00028 0.00061 2.62007 R3 2.04178 -0.00006 -0.00002 -0.00011 -0.00013 2.04165 R4 2.62927 -0.00011 0.00024 -0.00049 -0.00024 2.62903 R5 2.04487 0.00002 -0.00002 0.00011 0.00009 2.04496 R6 2.62582 0.00012 -0.00039 0.00045 0.00006 2.62588 R7 2.04536 0.00005 0.00001 0.00013 0.00014 2.04550 R8 2.63644 -0.00011 0.00048 -0.00062 -0.00014 2.63631 R9 2.04477 -0.00001 -0.00008 0.00010 0.00002 2.04479 R10 2.65090 -0.00050 -0.00067 0.00026 -0.00041 2.65050 R11 2.81494 0.00093 0.00187 0.00065 0.00252 2.81746 R12 2.77136 0.00072 0.00212 -0.00004 0.00208 2.77344 R13 2.32499 -0.00094 -0.00084 -0.00002 -0.00085 2.32414 R14 2.31696 -0.00088 -0.00053 -0.00025 -0.00079 2.31617 R15 2.29338 -0.00148 -0.00060 -0.00071 -0.00131 2.29207 R16 2.07535 0.00026 -0.00017 0.00059 0.00042 2.07577 A1 2.07715 0.00010 0.00019 0.00048 0.00067 2.07782 A2 2.11481 0.00012 0.00030 0.00037 0.00067 2.11548 A3 2.09081 -0.00022 -0.00047 -0.00082 -0.00129 2.08953 A4 2.09499 -0.00007 -0.00005 -0.00013 -0.00019 2.09480 A5 2.08672 0.00006 0.00007 0.00015 0.00023 2.08694 A6 2.10145 0.00001 -0.00002 -0.00002 -0.00004 2.10141 A7 2.09757 -0.00001 -0.00024 0.00014 -0.00010 2.09747 A8 2.09530 0.00002 0.00000 0.00010 0.00010 2.09540 A9 2.09029 -0.00000 0.00024 -0.00024 0.00000 2.09029 A10 2.11375 -0.00006 0.00032 -0.00034 -0.00001 2.11373 A11 2.10421 0.00019 0.00069 0.00027 0.00096 2.10517 A12 2.06498 -0.00013 -0.00100 0.00010 -0.00090 2.06408 A13 2.04827 0.00024 -0.00018 0.00081 0.00063 2.04890 A14 2.06021 -0.00002 -0.00085 -0.00026 -0.00110 2.05911 A15 2.17137 -0.00022 0.00103 -0.00050 0.00053 2.17190 A16 2.13451 -0.00020 -0.00004 -0.00094 -0.00098 2.13353 A17 2.04240 0.00112 -0.00020 0.00252 0.00232 2.04472 A18 2.10506 -0.00092 0.00026 -0.00162 -0.00135 2.10371 A19 2.05518 0.00004 0.00053 0.00005 0.00061 2.05579 A20 2.05865 0.00125 0.00084 0.00242 0.00330 2.06195 A21 2.16931 -0.00129 -0.00155 -0.00245 -0.00397 2.16534 A22 2.13553 0.00007 0.00036 -0.00084 -0.00046 2.13507 A23 2.04313 -0.00026 -0.00060 -0.00013 -0.00071 2.04242 A24 2.10306 0.00021 0.00048 0.00087 0.00137 2.10443 D1 -0.00652 0.00002 -0.00055 0.00092 0.00037 -0.00616 D2 3.12655 0.00004 -0.00013 0.00112 0.00098 3.12754 D3 -3.11748 -0.00005 -0.00138 -0.00026 -0.00164 -3.11912 D4 0.01560 -0.00003 -0.00096 -0.00006 -0.00102 0.01457 D5 0.01696 -0.00010 -0.00017 -0.00176 -0.00193 0.01503 D6 -3.07194 -0.00007 -0.00089 -0.00072 -0.00162 -3.07356 D7 3.12835 -0.00002 0.00065 -0.00057 0.00008 3.12843 D8 0.03945 0.00001 -0.00007 0.00046 0.00039 0.03984 D9 -0.00640 0.00002 0.00027 0.00014 0.00040 -0.00599 D10 -3.14035 0.00001 0.00048 -0.00031 0.00017 -3.14018 D11 -3.13940 0.00000 -0.00015 -0.00007 -0.00022 -3.13962 D12 0.00983 -0.00001 0.00006 -0.00051 -0.00046 0.00937 D13 0.00949 0.00001 0.00076 -0.00042 0.00034 0.00983 D14 -3.10815 -0.00005 0.00013 -0.00194 -0.00181 -3.10996 D15 -3.13972 0.00002 0.00055 0.00002 0.00058 -3.13914 D16 0.02583 -0.00004 -0.00008 -0.00149 -0.00157 0.02426 D17 0.00043 -0.00008 -0.00144 -0.00035 -0.00178 -0.00136 D18 -3.05734 -0.00008 -0.00152 -0.00106 -0.00258 -3.05992 D19 3.11859 -0.00001 -0.00080 0.00114 0.00034 3.11893 D20 0.06082 -0.00002 -0.00088 0.00042 -0.00046 0.06037 D21 -0.01382 0.00013 0.00115 0.00146 0.00261 -0.01121 D22 3.07323 0.00015 0.00189 0.00051 0.00240 3.07563 D23 3.03807 0.00015 0.00114 0.00225 0.00339 3.04145 D24 -0.15806 0.00017 0.00187 0.00130 0.00317 -0.15489 D25 -0.47437 -0.00015 0.01346 -0.01392 -0.00046 -0.47483 D26 2.60929 0.00029 0.01964 -0.01587 0.00377 2.61306 D27 2.75748 -0.00019 0.01344 -0.01477 -0.00132 2.75616 D28 -0.44204 0.00026 0.01963 -0.01672 0.00291 -0.43913 D29 2.60848 -0.00013 -0.00778 0.01476 0.00698 2.61546 D30 -0.52391 0.00042 0.00020 0.01202 0.01222 -0.51168 D31 -0.48137 -0.00012 -0.00848 0.01575 0.00728 -0.47409 D32 2.66943 0.00043 -0.00050 0.01302 0.01252 2.68195 Item Value Threshold Converged? Maximum Force 0.001484 0.000450 NO RMS Force 0.000411 0.000300 NO Maximum Displacement 0.022694 0.001800 NO RMS Displacement 0.004281 0.001200 NO Predicted change in Energy=-1.804566D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001117 -0.001869 -0.000949 2 6 0 -0.000654 -0.007380 1.388542 3 6 0 1.204119 -0.006303 2.084254 4 6 0 2.409698 -0.006920 1.393287 5 6 0 2.441114 0.003119 -0.001397 6 6 0 1.210656 0.012128 -0.674549 7 7 0 1.162237 0.106268 -2.138368 8 8 0 2.096392 0.667925 -2.708017 9 8 0 0.189046 -0.364325 -2.716032 10 6 0 3.768307 -0.105642 -0.671927 11 8 0 4.793932 0.271090 -0.145319 12 1 0 3.791967 -0.594003 -1.655560 13 1 0 3.350652 -0.035545 1.926797 14 1 0 1.205127 -0.011913 3.166672 15 1 0 -0.941637 -0.005064 1.922944 16 1 0 -0.925179 0.018171 -0.560372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389502 0.000000 3 C 2.408461 1.391220 0.000000 4 C 2.784950 2.410357 1.389553 0.000000 5 C 2.442235 2.809674 2.424909 1.395073 0.000000 6 C 1.386480 2.392488 2.758873 2.390399 1.402583 7 N 2.435907 3.715417 4.224330 3.747206 2.492551 8 O 3.489467 4.651391 4.921036 4.168245 2.808308 9 O 2.745762 4.124430 4.919482 4.684606 3.546275 10 C 3.830083 4.296540 3.765829 2.473999 1.490933 11 O 4.804981 5.041659 4.234938 2.851169 2.372399 12 H 4.180411 4.898434 4.585691 3.398646 2.217570 13 H 3.866742 3.394372 2.152499 1.082057 2.132296 14 H 3.389535 2.148411 1.082432 2.143808 3.400669 15 H 2.141484 1.082146 2.151811 3.392932 3.891806 16 H 1.080392 2.157236 3.395373 3.865077 3.412419 6 7 8 9 10 6 C 0.000000 7 N 1.467641 0.000000 8 O 2.312918 1.229880 0.000000 9 O 2.313668 1.225665 2.168773 0.000000 10 C 2.560362 2.997825 2.745791 4.129939 0.000000 11 O 3.631392 4.145916 3.741874 5.311996 1.212910 12 H 2.827179 2.763867 2.361165 3.762764 1.098449 13 H 3.368806 4.618965 4.852786 5.626696 2.633005 14 H 3.841300 5.306529 5.980677 5.980202 4.616657 15 H 3.373371 4.575252 5.579277 4.788278 5.378387 16 H 2.138894 2.618231 3.763569 2.456557 4.696444 11 12 13 14 15 11 O 0.000000 12 H 2.008270 0.000000 13 H 2.543766 3.652385 0.000000 14 H 4.891717 5.503135 2.478130 0.000000 15 H 6.103337 5.963182 4.292399 2.481028 0.000000 16 H 5.739727 4.881153 4.946881 4.293013 2.483479 16 16 H 0.000000 Stoichiometry C7H5NO3 Framework group C1[X(C7H5NO3)] Deg. of freedom 42 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 0.094343 -1.812393 0.055862 2 6 0 1.459377 -2.069705 0.090327 3 6 0 2.367576 -1.016791 0.045154 4 6 0 1.913868 0.293732 -0.041665 5 6 0 0.549602 0.583544 -0.073515 6 6 0 -0.341413 -0.498144 -0.016212 7 7 0 -1.790005 -0.268836 0.038280 8 8 0 -2.185344 0.786374 0.531072 9 8 0 -2.530560 -1.144357 -0.394498 10 6 0 0.140617 2.003146 -0.274370 11 8 0 0.842500 2.933983 0.060374 12 1 0 -0.812346 2.179587 -0.791401 13 1 0 2.614042 1.116157 -0.106640 14 1 0 3.431086 -1.216682 0.070652 15 1 0 1.808646 -3.091580 0.159781 16 1 0 -0.627976 -2.613958 0.110594 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4004706 1.2327757 0.6711264 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.0807686307 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 16. 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 0.094343 -1.812393 0.055862 2 C 2 1.9255 1.100 1.459377 -2.069705 0.090327 3 C 3 1.9255 1.100 2.367576 -1.016791 0.045154 4 C 4 1.9255 1.100 1.913868 0.293732 -0.041665 5 C 5 1.9255 1.100 0.549602 0.583544 -0.073515 6 C 6 1.9255 1.100 -0.341413 -0.498144 -0.016212 7 N 7 1.8300 1.100 -1.790005 -0.268836 0.038280 8 O 8 1.7500 1.100 -2.185344 0.786374 0.531072 9 O 9 1.7500 1.100 -2.530560 -1.144357 -0.394498 10 C 10 1.9255 1.100 0.140617 2.003146 -0.274370 11 O 11 1.7500 1.100 0.842500 2.933983 0.060374 12 H 12 1.4430 1.100 -0.812346 2.179587 -0.791401 13 H 13 1.4430 1.100 2.614042 1.116157 -0.106640 14 H 14 1.4430 1.100 3.431086 -1.216682 0.070652 15 H 15 1.4430 1.100 1.808646 -3.091580 0.159781 16 H 16 1.4430 1.100 -0.627976 -2.613958 0.110594 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 327 RedAO= T EigKep= 1.45D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384990/Gau-30676.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 0.000116 -0.000084 -0.001636 Ang= 0.19 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= 6669243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1084. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 598 270. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1084. Iteration 1 A^-1*A deviation from orthogonality is 1.39D-15 for 1107 429. Error on total polarization charges = 0.01260 SCF Done: E(RB3LYP) = -550.247049170 A.U. after 11 cycles NFock= 11 Conv=0.61D-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 -0.000021056 -0.000012795 0.000250063 2 6 0.000002282 -0.000015836 -0.000081817 3 6 -0.000082090 0.000020928 -0.000016318 4 6 0.000145782 -0.000041927 -0.000008175 5 6 -0.000716686 0.000089136 -0.000039882 6 6 0.000008052 0.000054507 0.000155605 7 7 -0.000039800 -0.000142224 -0.000350719 8 8 -0.000051497 -0.000085240 0.000157766 9 8 0.000157259 0.000169909 0.000173162 10 6 0.001222579 0.000085161 0.000216104 11 8 -0.000558694 -0.000127194 -0.000273687 12 1 -0.000106057 -0.000001694 -0.000039194 13 1 0.000007449 0.000006530 -0.000052881 14 1 0.000004629 -0.000012520 0.000000960 15 1 0.000014121 0.000009051 -0.000012386 16 1 0.000013727 0.000004209 -0.000078601 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222579 RMS 0.000245323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000628580 RMS 0.000120035 Search for a local minimum. Step number 8 out of a maximum of 82 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 6 5 7 8 DE= -2.17D-05 DEPred=-1.80D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.35D-02 DXNew= 8.4090D-02 7.0566D-02 Trust test= 1.20D+00 RLast= 2.35D-02 DXMaxT set to 7.06D-02 ITU= 1 0 -1 0 -1 -1 1 0 Eigenvalues --- 0.00251 0.00938 0.01710 0.01747 0.02185 Eigenvalues --- 0.02203 0.02216 0.02229 0.02231 0.02244 Eigenvalues --- 0.02513 0.07346 0.11503 0.15138 0.15957 Eigenvalues --- 0.15999 0.16002 0.16070 0.21898 0.22027 Eigenvalues --- 0.22582 0.23579 0.24496 0.24993 0.29268 Eigenvalues --- 0.31806 0.33468 0.35632 0.35667 0.35697 Eigenvalues --- 0.35853 0.37010 0.39357 0.43051 0.45438 Eigenvalues --- 0.46473 0.47337 0.47968 0.54962 0.89211 Eigenvalues --- 0.93249 0.97912 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 RFO step: Lambda=-7.85871860D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.95733 -0.95733 Iteration 1 RMS(Cart)= 0.00660264 RMS(Int)= 0.00004339 Iteration 2 RMS(Cart)= 0.00004556 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62578 -0.00011 -0.00014 -0.00012 -0.00026 2.62552 R2 2.62007 0.00002 0.00058 -0.00046 0.00012 2.62019 R3 2.04165 0.00003 -0.00013 0.00020 0.00007 2.04171 R4 2.62903 -0.00000 -0.00023 0.00000 -0.00023 2.62879 R5 2.04496 -0.00002 0.00008 -0.00011 -0.00002 2.04494 R6 2.62588 0.00007 0.00005 0.00031 0.00036 2.62624 R7 2.04550 0.00000 0.00013 -0.00008 0.00005 2.04555 R8 2.63631 -0.00006 -0.00013 -0.00029 -0.00042 2.63589 R9 2.04479 -0.00002 0.00002 -0.00004 -0.00003 2.04477 R10 2.65050 -0.00017 -0.00039 0.00029 -0.00009 2.65040 R11 2.81746 0.00054 0.00241 -0.00007 0.00234 2.81980 R12 2.77344 0.00001 0.00199 -0.00201 -0.00002 2.77342 R13 2.32414 -0.00015 -0.00082 0.00068 -0.00014 2.32400 R14 2.31617 -0.00027 -0.00075 0.00033 -0.00042 2.31575 R15 2.29207 -0.00063 -0.00125 0.00024 -0.00101 2.29106 R16 2.07577 0.00003 0.00040 -0.00017 0.00023 2.07600 A1 2.07782 -0.00000 0.00064 -0.00040 0.00024 2.07807 A2 2.11548 0.00008 0.00064 0.00005 0.00069 2.11618 A3 2.08953 -0.00008 -0.00123 0.00031 -0.00092 2.08860 A4 2.09480 -0.00002 -0.00018 0.00002 -0.00015 2.09465 A5 2.08694 0.00001 0.00022 -0.00016 0.00006 2.08700 A6 2.10141 0.00002 -0.00003 0.00013 0.00009 2.10150 A7 2.09747 0.00000 -0.00009 0.00022 0.00013 2.09760 A8 2.09540 0.00000 0.00009 -0.00006 0.00003 2.09543 A9 2.09029 -0.00000 0.00000 -0.00016 -0.00016 2.09013 A10 2.11373 -0.00003 -0.00001 -0.00019 -0.00020 2.11353 A11 2.10517 0.00007 0.00092 -0.00045 0.00046 2.10563 A12 2.06408 -0.00003 -0.00086 0.00061 -0.00025 2.06383 A13 2.04890 0.00001 0.00061 -0.00033 0.00028 2.04917 A14 2.05911 -0.00016 -0.00106 -0.00030 -0.00135 2.05775 A15 2.17190 0.00015 0.00051 0.00060 0.00111 2.17301 A16 2.13353 0.00004 -0.00094 0.00066 -0.00028 2.13325 A17 2.04472 0.00012 0.00222 -0.00121 0.00101 2.04573 A18 2.10371 -0.00017 -0.00129 0.00054 -0.00075 2.10296 A19 2.05579 -0.00013 0.00059 -0.00093 -0.00035 2.05544 A20 2.06195 0.00001 0.00316 -0.00250 0.00065 2.06260 A21 2.16534 0.00011 -0.00380 0.00349 -0.00031 2.16503 A22 2.13507 0.00002 -0.00044 0.00003 -0.00041 2.13467 A23 2.04242 -0.00011 -0.00068 -0.00001 -0.00069 2.04173 A24 2.10443 0.00010 0.00131 -0.00020 0.00111 2.10554 D1 -0.00616 0.00001 0.00035 0.00043 0.00078 -0.00538 D2 3.12754 0.00001 0.00094 -0.00042 0.00052 3.12806 D3 -3.11912 -0.00000 -0.00157 0.00176 0.00019 -3.11893 D4 0.01457 -0.00000 -0.00098 0.00091 -0.00007 0.01450 D5 0.01503 -0.00002 -0.00185 0.00098 -0.00086 0.01417 D6 -3.07356 -0.00001 -0.00155 0.00116 -0.00038 -3.07394 D7 3.12843 -0.00000 0.00008 -0.00033 -0.00025 3.12817 D8 0.03984 -0.00000 0.00037 -0.00015 0.00023 0.04006 D9 -0.00599 0.00000 0.00039 -0.00054 -0.00016 -0.00615 D10 -3.14018 0.00000 0.00016 -0.00019 -0.00003 -3.14021 D11 -3.13962 0.00000 -0.00021 0.00032 0.00011 -3.13951 D12 0.00937 0.00001 -0.00044 0.00067 0.00024 0.00961 D13 0.00983 -0.00001 0.00033 -0.00075 -0.00043 0.00940 D14 -3.10996 -0.00001 -0.00173 0.00089 -0.00084 -3.11080 D15 -3.13914 -0.00001 0.00055 -0.00110 -0.00055 -3.13970 D16 0.02426 -0.00001 -0.00151 0.00054 -0.00097 0.02329 D17 -0.00136 -0.00000 -0.00171 0.00206 0.00036 -0.00100 D18 -3.05992 -0.00002 -0.00247 0.00237 -0.00010 -3.06002 D19 3.11893 0.00000 0.00033 0.00044 0.00077 3.11970 D20 0.06037 -0.00001 -0.00044 0.00075 0.00031 0.06067 D21 -0.01121 0.00001 0.00250 -0.00220 0.00030 -0.01091 D22 3.07563 0.00002 0.00230 -0.00244 -0.00015 3.07548 D23 3.04145 0.00001 0.00324 -0.00258 0.00066 3.04211 D24 -0.15489 0.00002 0.00304 -0.00282 0.00022 -0.15468 D25 -0.47483 -0.00006 -0.00044 -0.01293 -0.01337 -0.48820 D26 2.61306 0.00003 0.00361 -0.01674 -0.01313 2.59993 D27 2.75616 -0.00007 -0.00126 -0.01254 -0.01381 2.74235 D28 -0.43913 0.00003 0.00278 -0.01635 -0.01357 -0.45270 D29 2.61546 0.00004 0.00668 0.00727 0.01396 2.62942 D30 -0.51168 0.00009 0.01170 0.00272 0.01442 -0.49727 D31 -0.47409 0.00004 0.00697 0.00745 0.01441 -0.45967 D32 2.68195 0.00009 0.01198 0.00289 0.01487 2.69683 Item Value Threshold Converged? Maximum Force 0.000629 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.028059 0.001800 NO RMS Displacement 0.006602 0.001200 NO Predicted change in Energy=-3.931679D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001759 -0.002116 -0.000447 2 6 0 -0.000939 -0.008624 1.388904 3 6 0 1.204011 -0.007497 2.084064 4 6 0 2.409565 -0.007255 1.392666 5 6 0 2.440295 0.003100 -0.001809 6 6 0 1.209738 0.011971 -0.674677 7 7 0 1.162086 0.106641 -2.138477 8 8 0 2.103991 0.655029 -2.708136 9 8 0 0.182387 -0.349477 -2.716275 10 6 0 3.769246 -0.104780 -0.671756 11 8 0 4.791654 0.284967 -0.149614 12 1 0 3.795324 -0.604516 -1.649734 13 1 0 3.350925 -0.035046 1.925476 14 1 0 1.205495 -0.013858 3.166505 15 1 0 -0.941744 -0.006875 1.923597 16 1 0 -0.925612 0.018075 -0.560280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389367 0.000000 3 C 2.408132 1.391098 0.000000 4 C 2.784829 2.410507 1.389745 0.000000 5 C 2.442059 2.809598 2.424742 1.394851 0.000000 6 C 1.386546 2.392600 2.758816 2.390368 1.402533 7 N 2.436705 3.715956 4.224291 3.746751 2.491965 8 O 3.492506 4.653698 4.920781 4.165161 2.803983 9 O 2.744137 4.123383 4.919748 4.686238 3.548349 10 C 3.831667 4.297658 3.766223 2.473880 1.492172 11 O 4.804318 5.042042 4.236276 2.852783 2.372801 12 H 4.183404 4.898982 4.583948 3.396063 2.218323 13 H 3.866620 3.394643 2.152939 1.082043 2.131931 14 H 3.389275 2.148342 1.082460 2.143906 3.400475 15 H 2.141387 1.082133 2.151747 3.393104 3.891718 16 H 1.080428 2.157557 3.395365 3.864976 3.411956 6 7 8 9 10 6 C 0.000000 7 N 1.467631 0.000000 8 O 2.312610 1.229808 0.000000 9 O 2.313918 1.225441 2.168331 0.000000 10 C 2.562170 2.998875 2.738106 4.135878 0.000000 11 O 3.630474 4.142601 3.729144 5.313719 1.212375 12 H 2.831262 2.771021 2.359508 3.775695 1.098570 13 H 3.368633 4.618095 4.847825 5.628885 2.631628 14 H 3.841271 5.306527 5.980478 5.980509 4.616636 15 H 3.373464 4.575962 5.582792 4.786382 5.379485 16 H 2.138421 2.618594 3.767956 2.451749 4.697788 11 12 13 14 15 11 O 0.000000 12 H 2.008535 0.000000 13 H 2.546390 3.647452 0.000000 14 H 4.893513 5.500204 2.478603 0.000000 15 H 6.103706 5.963697 4.292762 2.481029 0.000000 16 H 5.738206 4.884851 4.946774 4.293200 2.484054 16 16 H 0.000000 Stoichiometry C7H5NO3 Framework group C1[X(C7H5NO3)] Deg. of freedom 42 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 0.102793 -1.812576 0.055978 2 6 0 1.468834 -2.063842 0.089739 3 6 0 2.372121 -1.006909 0.043715 4 6 0 1.912510 0.301736 -0.043447 5 6 0 0.547122 0.585131 -0.075280 6 6 0 -0.339110 -0.500373 -0.017201 7 7 0 -1.788502 -0.276283 0.037482 8 8 0 -2.186627 0.784513 0.515639 9 8 0 -2.526952 -1.160762 -0.379761 10 6 0 0.133107 2.004508 -0.276620 11 8 0 0.825860 2.936997 0.070384 12 1 0 -0.814340 2.177177 -0.805191 13 1 0 2.608619 1.127594 -0.108316 14 1 0 3.436578 -1.201918 0.068683 15 1 0 1.822688 -3.084100 0.159552 16 1 0 -0.616545 -2.616811 0.111500 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4000730 1.2344926 0.6708636 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.1294295033 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 16. 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 0.102793 -1.812576 0.055978 2 C 2 1.9255 1.100 1.468834 -2.063842 0.089739 3 C 3 1.9255 1.100 2.372121 -1.006909 0.043715 4 C 4 1.9255 1.100 1.912510 0.301736 -0.043447 5 C 5 1.9255 1.100 0.547122 0.585131 -0.075280 6 C 6 1.9255 1.100 -0.339110 -0.500373 -0.017201 7 N 7 1.8300 1.100 -1.788502 -0.276283 0.037482 8 O 8 1.7500 1.100 -2.186627 0.784513 0.515639 9 O 9 1.7500 1.100 -2.526952 -1.160762 -0.379761 10 C 10 1.9255 1.100 0.133107 2.004508 -0.276620 11 O 11 1.7500 1.100 0.825860 2.936997 0.070384 12 H 12 1.4430 1.100 -0.814340 2.177177 -0.805191 13 H 13 1.4430 1.100 2.608619 1.127594 -0.108316 14 H 14 1.4430 1.100 3.436578 -1.201918 0.068683 15 H 15 1.4430 1.100 1.822688 -3.084100 0.159552 16 H 16 1.4430 1.100 -0.616545 -2.616811 0.111500 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 327 RedAO= T EigKep= 1.45D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384990/Gau-30676.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 0.000239 -0.000019 -0.002176 Ang= 0.25 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= 6669243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1078 345. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1014 21. Error on total polarization charges = 0.01261 SCF Done: E(RB3LYP) = -550.247054711 A.U. after 12 cycles NFock= 12 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 -0.000039973 -0.000032374 -0.000000098 2 6 -0.000052220 -0.000006015 -0.000068152 3 6 0.000064783 -0.000009609 0.000058963 4 6 0.000050424 0.000006643 0.000030767 5 6 -0.000287159 0.000001924 -0.000204585 6 6 0.000134732 0.000011757 0.000154548 7 7 -0.000059451 0.000004365 -0.000060727 8 8 0.000102197 0.000026939 0.000003075 9 8 -0.000049961 -0.000018100 0.000056966 10 6 0.000261507 0.000034054 -0.000004698 11 8 -0.000073118 -0.000023767 -0.000023456 12 1 -0.000045289 -0.000022719 0.000048865 13 1 -0.000021519 -0.000003204 0.000018944 14 1 -0.000000088 0.000003681 -0.000012630 15 1 0.000016272 0.000007029 -0.000002356 16 1 -0.000001137 0.000019395 0.000004574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287159 RMS 0.000078401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000140743 RMS 0.000039181 Search for a local minimum. Step number 9 out of a maximum of 82 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 6 5 7 8 9 DE= -5.54D-06 DEPred=-3.93D-06 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 3.97D-02 DXNew= 1.1868D-01 1.1923D-01 Trust test= 1.41D+00 RLast= 3.97D-02 DXMaxT set to 1.19D-01 ITU= 1 1 0 -1 0 -1 -1 1 0 Eigenvalues --- 0.00172 0.00915 0.01710 0.01748 0.02188 Eigenvalues --- 0.02207 0.02216 0.02229 0.02231 0.02253 Eigenvalues --- 0.02515 0.07404 0.11442 0.14955 0.15939 Eigenvalues --- 0.16000 0.16006 0.16118 0.21978 0.22015 Eigenvalues --- 0.22590 0.22883 0.24598 0.24991 0.29090 Eigenvalues --- 0.32289 0.33470 0.35634 0.35667 0.35702 Eigenvalues --- 0.35857 0.37436 0.39819 0.43368 0.45373 Eigenvalues --- 0.46815 0.47353 0.48059 0.55071 0.91478 Eigenvalues --- 0.93184 0.97555 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 RFO step: Lambda=-1.64593665D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.74544 -0.95410 0.20866 Iteration 1 RMS(Cart)= 0.00444021 RMS(Int)= 0.00002010 Iteration 2 RMS(Cart)= 0.00002107 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62552 -0.00004 -0.00016 0.00007 -0.00009 2.62543 R2 2.62019 0.00001 -0.00003 0.00013 0.00010 2.62029 R3 2.04171 -0.00000 0.00008 -0.00010 -0.00003 2.04169 R4 2.62879 0.00006 -0.00012 0.00017 0.00005 2.62885 R5 2.04494 -0.00002 -0.00004 -0.00002 -0.00005 2.04488 R6 2.62624 -0.00001 0.00026 -0.00012 0.00014 2.62638 R7 2.04555 -0.00001 0.00001 -0.00004 -0.00003 2.04552 R8 2.63589 0.00006 -0.00028 0.00028 -0.00000 2.63588 R9 2.04477 -0.00001 -0.00002 -0.00000 -0.00002 2.04474 R10 2.65040 -0.00014 0.00001 -0.00041 -0.00040 2.65001 R11 2.81980 0.00012 0.00122 -0.00041 0.00081 2.82061 R12 2.77342 0.00000 -0.00045 0.00029 -0.00016 2.77326 R13 2.32400 0.00009 0.00008 0.00014 0.00022 2.32422 R14 2.31575 0.00002 -0.00015 0.00014 -0.00001 2.31573 R15 2.29106 -0.00008 -0.00048 0.00018 -0.00030 2.29076 R16 2.07600 -0.00004 0.00008 -0.00011 -0.00003 2.07597 A1 2.07807 -0.00002 0.00004 -0.00006 -0.00002 2.07805 A2 2.11618 0.00000 0.00038 -0.00025 0.00012 2.11630 A3 2.08860 0.00001 -0.00042 0.00030 -0.00012 2.08849 A4 2.09465 -0.00000 -0.00008 0.00006 -0.00001 2.09464 A5 2.08700 0.00001 -0.00000 0.00007 0.00007 2.08707 A6 2.10150 -0.00000 0.00008 -0.00013 -0.00006 2.10145 A7 2.09760 -0.00002 0.00012 -0.00012 -0.00000 2.09760 A8 2.09543 0.00001 0.00000 0.00004 0.00004 2.09547 A9 2.09013 0.00001 -0.00012 0.00008 -0.00004 2.09010 A10 2.11353 -0.00001 -0.00015 0.00002 -0.00013 2.11340 A11 2.10563 -0.00003 0.00015 -0.00043 -0.00028 2.10535 A12 2.06383 0.00003 0.00000 0.00041 0.00041 2.06424 A13 2.04917 -0.00001 0.00007 0.00007 0.00014 2.04932 A14 2.05775 -0.00010 -0.00078 -0.00001 -0.00079 2.05696 A15 2.17301 0.00011 0.00072 -0.00008 0.00064 2.17365 A16 2.13325 0.00005 -0.00001 0.00003 0.00002 2.13327 A17 2.04573 -0.00005 0.00027 0.00011 0.00038 2.04611 A18 2.10296 -0.00000 -0.00028 -0.00014 -0.00041 2.10254 A19 2.05544 -0.00003 -0.00039 0.00024 -0.00015 2.05530 A20 2.06260 -0.00007 -0.00020 0.00033 0.00013 2.06274 A21 2.16503 0.00010 0.00060 -0.00058 0.00002 2.16505 A22 2.13467 0.00001 -0.00021 0.00008 -0.00013 2.13453 A23 2.04173 -0.00006 -0.00037 -0.00025 -0.00062 2.04111 A24 2.10554 0.00004 0.00054 0.00014 0.00068 2.10622 D1 -0.00538 0.00000 0.00051 0.00008 0.00059 -0.00479 D2 3.12806 -0.00000 0.00018 -0.00002 0.00016 3.12822 D3 -3.11893 0.00001 0.00048 0.00037 0.00085 -3.11808 D4 0.01450 0.00000 0.00016 0.00027 0.00043 0.01493 D5 0.01417 -0.00000 -0.00024 -0.00020 -0.00044 0.01373 D6 -3.07394 -0.00000 0.00005 -0.00026 -0.00021 -3.07415 D7 3.12817 -0.00001 -0.00021 -0.00049 -0.00070 3.12748 D8 0.04006 -0.00001 0.00009 -0.00055 -0.00046 0.03960 D9 -0.00615 -0.00000 -0.00020 0.00012 -0.00008 -0.00623 D10 -3.14021 -0.00000 -0.00006 -0.00031 -0.00037 -3.14058 D11 -3.13951 0.00001 0.00013 0.00022 0.00035 -3.13916 D12 0.00961 0.00000 0.00027 -0.00021 0.00006 0.00967 D13 0.00940 -0.00001 -0.00039 -0.00022 -0.00061 0.00880 D14 -3.11080 -0.00000 -0.00025 -0.00006 -0.00031 -3.11110 D15 -3.13970 -0.00000 -0.00053 0.00021 -0.00032 -3.14002 D16 0.02329 0.00000 -0.00039 0.00037 -0.00002 0.02327 D17 -0.00100 0.00001 0.00064 0.00010 0.00074 -0.00026 D18 -3.06002 0.00000 0.00046 0.00034 0.00080 -3.05922 D19 3.11970 0.00000 0.00050 -0.00006 0.00044 3.12014 D20 0.06067 -0.00000 0.00033 0.00018 0.00050 0.06118 D21 -0.01091 -0.00001 -0.00032 0.00010 -0.00022 -0.01113 D22 3.07548 -0.00000 -0.00061 0.00017 -0.00044 3.07505 D23 3.04211 -0.00001 -0.00022 -0.00014 -0.00036 3.04175 D24 -0.15468 -0.00001 -0.00050 -0.00008 -0.00058 -0.15525 D25 -0.48820 -0.00000 -0.00987 0.00010 -0.00977 -0.49797 D26 2.59993 -0.00003 -0.01057 -0.00049 -0.01106 2.58887 D27 2.74235 0.00000 -0.01002 0.00035 -0.00967 2.73268 D28 -0.45270 -0.00003 -0.01072 -0.00024 -0.01096 -0.46367 D29 2.62942 0.00002 0.00895 -0.00022 0.00873 2.63814 D30 -0.49727 0.00001 0.00820 0.00021 0.00841 -0.48886 D31 -0.45967 0.00002 0.00923 -0.00028 0.00894 -0.45073 D32 2.69683 0.00001 0.00848 0.00015 0.00863 2.70545 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.017915 0.001800 NO RMS Displacement 0.004440 0.001200 NO Predicted change in Energy=-8.144455D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002076 -0.002408 -0.000372 2 6 0 -0.001020 -0.009840 1.388928 3 6 0 1.204081 -0.008421 2.083885 4 6 0 2.409570 -0.007060 1.392228 5 6 0 2.439853 0.003422 -0.002254 6 6 0 1.209361 0.012171 -0.674805 7 7 0 1.162032 0.107526 -2.138486 8 8 0 2.108589 0.647992 -2.708256 9 8 0 0.178478 -0.340306 -2.716202 10 6 0 3.769509 -0.104368 -0.671776 11 8 0 4.790065 0.294447 -0.153241 12 1 0 3.797138 -0.613654 -1.644755 13 1 0 3.350886 -0.034336 1.925115 14 1 0 1.205808 -0.015156 3.166307 15 1 0 -0.941674 -0.008633 1.923832 16 1 0 -0.925940 0.018365 -0.560140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389320 0.000000 3 C 2.408106 1.391127 0.000000 4 C 2.784850 2.410593 1.389818 0.000000 5 C 2.441937 2.809524 2.424716 1.394850 0.000000 6 C 1.386598 2.392594 2.758772 2.390292 1.402323 7 N 2.436958 3.716062 4.224171 3.746388 2.491415 8 O 3.494362 4.655117 4.920734 4.163370 2.801366 9 O 2.742719 4.122320 4.919638 4.687005 3.549292 10 C 3.832236 4.297944 3.766204 2.473665 1.492603 11 O 4.803760 5.042358 4.237422 2.854144 2.372971 12 H 4.184692 4.898350 4.581812 3.393606 2.218291 13 H 3.866636 3.394609 2.152824 1.082030 2.132173 14 H 3.389247 2.148379 1.082445 2.143937 3.400440 15 H 2.141364 1.082106 2.151716 3.393146 3.891616 16 H 1.080414 2.157577 3.395375 3.864972 3.411747 6 7 8 9 10 6 C 0.000000 7 N 1.467547 0.000000 8 O 2.312531 1.229924 0.000000 9 O 2.313927 1.225433 2.168438 0.000000 10 C 2.562801 2.999179 2.733487 4.138942 0.000000 11 O 3.629483 4.139899 3.720673 5.313983 1.212216 12 H 2.833558 2.776267 2.360929 3.783837 1.098555 13 H 3.368661 4.617798 4.845307 5.630241 2.631348 14 H 3.841211 5.306392 5.980407 5.980387 4.616428 15 H 3.373470 4.576188 5.584935 4.784836 5.379739 16 H 2.138386 2.618922 3.770835 2.448874 4.698379 11 12 13 14 15 11 O 0.000000 12 H 2.008772 0.000000 13 H 2.549294 3.643998 0.000000 14 H 4.895115 5.497227 2.478364 0.000000 15 H 6.104009 5.962986 4.292637 2.481021 0.000000 16 H 5.737116 4.887055 4.946767 4.293236 2.484168 16 16 H 0.000000 Stoichiometry C7H5NO3 Framework group C1[X(C7H5NO3)] Deg. of freedom 42 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 0.109603 -1.812502 0.055973 2 6 0 1.476520 -2.058767 0.089179 3 6 0 2.375924 -0.998504 0.042826 4 6 0 1.911453 0.308510 -0.044211 5 6 0 0.544994 0.586663 -0.076296 6 6 0 -0.337109 -0.501901 -0.017704 7 7 0 -1.787123 -0.282520 0.037272 8 8 0 -2.188166 0.781316 0.506453 9 8 0 -2.523168 -1.173172 -0.370972 10 6 0 0.126578 2.005061 -0.278632 11 8 0 0.811954 2.939590 0.076870 12 1 0 -0.816013 2.174089 -0.816938 13 1 0 2.604730 1.136733 -0.109035 14 1 0 3.441086 -1.189543 0.067703 15 1 0 1.834184 -3.077652 0.159217 16 1 0 -0.606868 -2.619202 0.112534 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3997977 1.2356872 0.6707830 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.1616805878 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 16. 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 0.109603 -1.812502 0.055973 2 C 2 1.9255 1.100 1.476520 -2.058767 0.089179 3 C 3 1.9255 1.100 2.375924 -0.998504 0.042826 4 C 4 1.9255 1.100 1.911453 0.308510 -0.044211 5 C 5 1.9255 1.100 0.544994 0.586663 -0.076296 6 C 6 1.9255 1.100 -0.337109 -0.501901 -0.017704 7 N 7 1.8300 1.100 -1.787123 -0.282520 0.037272 8 O 8 1.7500 1.100 -2.188166 0.781316 0.506453 9 O 9 1.7500 1.100 -2.523168 -1.173172 -0.370972 10 C 10 1.9255 1.100 0.126578 2.005061 -0.278632 11 O 11 1.7500 1.100 0.811954 2.939590 0.076870 12 H 12 1.4430 1.100 -0.816013 2.174089 -0.816938 13 H 13 1.4430 1.100 2.604730 1.136733 -0.109035 14 H 14 1.4430 1.100 3.441086 -1.189543 0.067703 15 H 15 1.4430 1.100 1.834184 -3.077652 0.159217 16 H 16 1.4430 1.100 -0.606868 -2.619202 0.112534 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 327 RedAO= T EigKep= 1.45D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384990/Gau-30676.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999998 0.000150 0.000005 -0.001836 Ang= 0.21 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= 6660300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 635 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 912. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1102 427. Error on total polarization charges = 0.01262 SCF Done: E(RB3LYP) = -550.247056046 A.U. after 11 cycles NFock= 11 Conv=0.70D-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 -0.000030850 -0.000001909 0.000005175 2 6 -0.000031845 0.000006789 -0.000047420 3 6 0.000060122 0.000004297 0.000007284 4 6 -0.000014464 -0.000002546 0.000046823 5 6 -0.000036246 -0.000006463 -0.000094608 6 6 0.000072594 -0.000003049 0.000073235 7 7 -0.000012125 0.000002959 -0.000012070 8 8 0.000016400 0.000003628 -0.000006927 9 8 -0.000014484 -0.000006003 0.000000321 10 6 -0.000030100 -0.000000620 0.000002678 11 8 0.000029152 -0.000000798 0.000003866 12 1 -0.000001026 -0.000003242 0.000005694 13 1 -0.000004106 -0.000001524 0.000001957 14 1 -0.000001839 0.000001771 -0.000002616 15 1 0.000002230 0.000000049 0.000004304 16 1 -0.000003413 0.000006660 0.000012305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094608 RMS 0.000026732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048602 RMS 0.000012588 Search for a local minimum. Step number 10 out of a maximum of 82 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 6 5 7 8 9 10 DE= -1.34D-06 DEPred=-8.14D-07 R= 1.64D+00 TightC=F SS= 1.41D+00 RLast= 2.72D-02 DXNew= 1.9959D-01 8.1698D-02 Trust test= 1.64D+00 RLast= 2.72D-02 DXMaxT set to 1.19D-01 ITU= 1 1 1 0 -1 0 -1 -1 1 0 Eigenvalues --- 0.00178 0.00905 0.01710 0.01748 0.02190 Eigenvalues --- 0.02205 0.02218 0.02229 0.02232 0.02248 Eigenvalues --- 0.02506 0.07415 0.11464 0.14979 0.15834 Eigenvalues --- 0.16000 0.16011 0.16014 0.21978 0.22004 Eigenvalues --- 0.22616 0.22629 0.24690 0.24990 0.28879 Eigenvalues --- 0.32517 0.33480 0.35634 0.35670 0.35711 Eigenvalues --- 0.35852 0.36863 0.38928 0.43091 0.45337 Eigenvalues --- 0.46819 0.47276 0.47958 0.54935 0.90709 Eigenvalues --- 0.93281 0.98020 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 RFO step: Lambda=-2.59111710D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02334 -0.02416 0.01392 -0.01309 Iteration 1 RMS(Cart)= 0.00014606 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62543 -0.00003 -0.00000 -0.00006 -0.00006 2.62537 R2 2.62029 0.00002 0.00001 0.00004 0.00005 2.62034 R3 2.04169 -0.00000 -0.00000 -0.00001 -0.00001 2.04168 R4 2.62885 0.00004 -0.00000 0.00008 0.00008 2.62893 R5 2.04488 0.00000 -0.00000 0.00000 0.00000 2.04489 R6 2.62638 -0.00003 0.00000 -0.00006 -0.00005 2.62632 R7 2.04552 -0.00000 0.00000 -0.00001 -0.00001 2.04552 R8 2.63588 0.00004 -0.00000 0.00008 0.00008 2.63596 R9 2.04474 -0.00000 -0.00000 -0.00001 -0.00001 2.04473 R10 2.65001 -0.00005 -0.00001 -0.00010 -0.00011 2.64990 R11 2.82061 -0.00001 0.00005 -0.00004 0.00001 2.82063 R12 2.77326 0.00002 0.00002 0.00005 0.00007 2.77333 R13 2.32422 0.00002 -0.00001 0.00002 0.00002 2.32424 R14 2.31573 0.00001 -0.00001 0.00002 0.00001 2.31574 R15 2.29076 0.00003 -0.00002 0.00004 0.00001 2.29077 R16 2.07597 -0.00001 0.00000 -0.00002 -0.00002 2.07595 A1 2.07805 -0.00001 0.00001 -0.00005 -0.00005 2.07800 A2 2.11630 -0.00001 0.00001 -0.00005 -0.00004 2.11627 A3 2.08849 0.00002 -0.00002 0.00010 0.00008 2.08857 A4 2.09464 -0.00000 -0.00000 0.00000 -0.00000 2.09464 A5 2.08707 0.00000 0.00000 0.00002 0.00002 2.08709 A6 2.10145 -0.00000 -0.00000 -0.00002 -0.00002 2.10143 A7 2.09760 0.00000 -0.00000 0.00002 0.00001 2.09761 A8 2.09547 -0.00000 0.00000 -0.00003 -0.00003 2.09544 A9 2.09010 0.00000 -0.00000 0.00002 0.00001 2.09011 A10 2.11340 -0.00000 -0.00000 -0.00001 -0.00001 2.11339 A11 2.10535 -0.00000 0.00001 -0.00003 -0.00002 2.10533 A12 2.06424 0.00001 -0.00000 0.00004 0.00003 2.06427 A13 2.04932 -0.00001 0.00001 -0.00005 -0.00003 2.04928 A14 2.05696 -0.00001 -0.00003 -0.00003 -0.00006 2.05690 A15 2.17365 0.00002 0.00002 0.00008 0.00010 2.17375 A16 2.13327 0.00002 -0.00001 0.00009 0.00008 2.13335 A17 2.04611 -0.00002 0.00004 -0.00011 -0.00007 2.04604 A18 2.10254 -0.00000 -0.00003 0.00002 -0.00000 2.10254 A19 2.05530 0.00000 0.00000 0.00000 0.00001 2.05531 A20 2.06274 -0.00001 0.00005 -0.00005 -0.00001 2.06273 A21 2.16505 0.00001 -0.00005 0.00005 0.00000 2.16505 A22 2.13453 0.00001 -0.00001 0.00006 0.00005 2.13459 A23 2.04111 -0.00001 -0.00002 -0.00002 -0.00004 2.04107 A24 2.10622 -0.00001 0.00003 -0.00005 -0.00002 2.10621 D1 -0.00479 0.00000 0.00002 0.00002 0.00004 -0.00475 D2 3.12822 0.00000 0.00002 0.00008 0.00009 3.12831 D3 -3.11808 0.00000 -0.00000 0.00006 0.00006 -3.11802 D4 0.01493 0.00000 -0.00000 0.00012 0.00012 0.01504 D5 0.01373 -0.00000 -0.00003 0.00002 -0.00002 0.01371 D6 -3.07415 -0.00000 -0.00003 -0.00002 -0.00005 -3.07420 D7 3.12748 -0.00000 -0.00002 -0.00002 -0.00004 3.12744 D8 0.03960 -0.00000 -0.00001 -0.00006 -0.00007 0.03953 D9 -0.00623 -0.00000 0.00000 -0.00004 -0.00003 -0.00626 D10 -3.14058 0.00000 -0.00001 0.00001 0.00001 -3.14057 D11 -3.13916 -0.00000 0.00001 -0.00010 -0.00009 -3.13925 D12 0.00967 -0.00000 -0.00000 -0.00005 -0.00005 0.00962 D13 0.00880 0.00000 -0.00001 0.00002 0.00001 0.00881 D14 -3.11110 -0.00000 -0.00003 0.00003 0.00000 -3.11110 D15 -3.14002 -0.00000 0.00000 -0.00003 -0.00003 -3.14005 D16 0.02327 -0.00000 -0.00002 -0.00002 -0.00004 0.02323 D17 -0.00026 -0.00000 -0.00001 0.00002 0.00001 -0.00025 D18 -3.05922 -0.00000 -0.00002 0.00001 -0.00001 -3.05923 D19 3.12014 0.00000 0.00001 0.00000 0.00002 3.12016 D20 0.06118 -0.00000 0.00001 -0.00001 -0.00000 0.06117 D21 -0.01113 0.00000 0.00003 -0.00003 -0.00001 -0.01114 D22 3.07505 0.00000 0.00002 0.00000 0.00002 3.07507 D23 3.04175 0.00000 0.00004 -0.00003 0.00001 3.04176 D24 -0.15525 0.00000 0.00003 0.00001 0.00004 -0.15522 D25 -0.49797 0.00000 -0.00022 0.00011 -0.00011 -0.49808 D26 2.58887 -0.00000 -0.00020 -0.00001 -0.00021 2.58866 D27 2.73268 0.00000 -0.00023 0.00011 -0.00012 2.73256 D28 -0.46367 -0.00000 -0.00021 -0.00002 -0.00022 -0.46389 D29 2.63814 0.00000 0.00028 0.00013 0.00041 2.63855 D30 -0.48886 0.00000 0.00034 0.00001 0.00036 -0.48850 D31 -0.45073 0.00000 0.00029 0.00008 0.00038 -0.45036 D32 2.70545 -0.00000 0.00035 -0.00003 0.00032 2.70577 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000689 0.001800 YES RMS Displacement 0.000146 0.001200 YES Predicted change in Energy=-1.631086D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3866 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0804 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3911 -DE/DX = 0.0 ! ! R5 R(2,15) 1.0821 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3898 -DE/DX = 0.0 ! ! R7 R(3,14) 1.0824 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3949 -DE/DX = 0.0 ! ! R9 R(4,13) 1.082 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,10) 1.4926 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4675 -DE/DX = 0.0 ! ! R13 R(7,8) 1.2299 -DE/DX = 0.0 ! ! R14 R(7,9) 1.2254 -DE/DX = 0.0 ! ! R15 R(10,11) 1.2122 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0986 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.0635 -DE/DX = 0.0 ! ! A2 A(2,1,16) 121.2552 -DE/DX = 0.0 ! ! A3 A(6,1,16) 119.6615 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0139 -DE/DX = 0.0 ! ! A5 A(1,2,15) 119.5803 -DE/DX = 0.0 ! ! A6 A(3,2,15) 120.404 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1836 -DE/DX = 0.0 ! ! A8 A(2,3,14) 120.0614 -DE/DX = 0.0 ! ! A9 A(4,3,14) 119.7537 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.0889 -DE/DX = 0.0 ! ! A11 A(3,4,13) 120.6277 -DE/DX = 0.0 ! ! A12 A(5,4,13) 118.2722 -DE/DX = 0.0 ! ! A13 A(4,5,6) 117.4173 -DE/DX = 0.0 ! ! A14 A(4,5,10) 117.8552 -DE/DX = 0.0 ! ! A15 A(6,5,10) 124.541 -DE/DX = 0.0 ! ! A16 A(1,6,5) 122.2275 -DE/DX = 0.0 ! ! A17 A(1,6,7) 117.2336 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.4668 -DE/DX = 0.0 ! ! A19 A(6,7,8) 117.7599 -DE/DX = 0.0 ! ! A20 A(6,7,9) 118.186 -DE/DX = 0.0 ! ! A21 A(8,7,9) 124.0483 -DE/DX = 0.0 ! ! A22 A(5,10,11) 122.2998 -DE/DX = 0.0 ! ! A23 A(5,10,12) 116.9472 -DE/DX = 0.0 ! ! A24 A(11,10,12) 120.6777 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2744 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 179.2337 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -178.6527 -DE/DX = 0.0 ! ! D4 D(16,1,2,15) 0.8553 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.7866 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -176.1357 -DE/DX = 0.0 ! ! D7 D(16,1,6,5) 179.1913 -DE/DX = 0.0 ! ! D8 D(16,1,6,7) 2.2689 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.3568 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) -179.9419 -DE/DX = 0.0 ! ! D11 D(15,2,3,4) -179.8607 -DE/DX = 0.0 ! ! D12 D(15,2,3,14) 0.5541 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.504 -DE/DX = 0.0 ! ! D14 D(2,3,4,13) -178.2531 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) -179.9096 -DE/DX = 0.0 ! ! D16 D(14,3,4,13) 1.3333 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.0148 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) -175.2805 -DE/DX = 0.0 ! ! D19 D(13,4,5,6) 178.7708 -DE/DX = 0.0 ! ! D20 D(13,4,5,10) 3.5051 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.6379 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 176.1871 -DE/DX = 0.0 ! ! D23 D(10,5,6,1) 174.2797 -DE/DX = 0.0 ! ! D24 D(10,5,6,7) -8.8953 -DE/DX = 0.0 ! ! D25 D(4,5,10,11) -28.5316 -DE/DX = 0.0 ! ! D26 D(4,5,10,12) 148.3311 -DE/DX = 0.0 ! ! D27 D(6,5,10,11) 156.5713 -DE/DX = 0.0 ! ! D28 D(6,5,10,12) -26.5661 -DE/DX = 0.0 ! ! D29 D(1,6,7,8) 151.1544 -DE/DX = 0.0 ! ! D30 D(1,6,7,9) -28.0095 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) -25.8251 -DE/DX = 0.0 ! ! D32 D(5,6,7,9) 155.011 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002076 -0.002408 -0.000372 2 6 0 -0.001020 -0.009840 1.388928 3 6 0 1.204081 -0.008421 2.083885 4 6 0 2.409570 -0.007060 1.392228 5 6 0 2.439853 0.003422 -0.002254 6 6 0 1.209361 0.012171 -0.674805 7 7 0 1.162032 0.107526 -2.138486 8 8 0 2.108589 0.647992 -2.708256 9 8 0 0.178478 -0.340306 -2.716202 10 6 0 3.769509 -0.104368 -0.671776 11 8 0 4.790065 0.294447 -0.153241 12 1 0 3.797138 -0.613654 -1.644755 13 1 0 3.350886 -0.034336 1.925115 14 1 0 1.205808 -0.015156 3.166307 15 1 0 -0.941674 -0.008633 1.923832 16 1 0 -0.925940 0.018365 -0.560140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389320 0.000000 3 C 2.408106 1.391127 0.000000 4 C 2.784850 2.410593 1.389818 0.000000 5 C 2.441937 2.809524 2.424716 1.394850 0.000000 6 C 1.386598 2.392594 2.758772 2.390292 1.402323 7 N 2.436958 3.716062 4.224171 3.746388 2.491415 8 O 3.494362 4.655117 4.920734 4.163370 2.801366 9 O 2.742719 4.122320 4.919638 4.687005 3.549292 10 C 3.832236 4.297944 3.766204 2.473665 1.492603 11 O 4.803760 5.042358 4.237422 2.854144 2.372971 12 H 4.184692 4.898350 4.581812 3.393606 2.218291 13 H 3.866636 3.394609 2.152824 1.082030 2.132173 14 H 3.389247 2.148379 1.082445 2.143937 3.400440 15 H 2.141364 1.082106 2.151716 3.393146 3.891616 16 H 1.080414 2.157577 3.395375 3.864972 3.411747 6 7 8 9 10 6 C 0.000000 7 N 1.467547 0.000000 8 O 2.312531 1.229924 0.000000 9 O 2.313927 1.225433 2.168438 0.000000 10 C 2.562801 2.999179 2.733487 4.138942 0.000000 11 O 3.629483 4.139899 3.720673 5.313983 1.212216 12 H 2.833558 2.776267 2.360929 3.783837 1.098555 13 H 3.368661 4.617798 4.845307 5.630241 2.631348 14 H 3.841211 5.306392 5.980407 5.980387 4.616428 15 H 3.373470 4.576188 5.584935 4.784836 5.379739 16 H 2.138386 2.618922 3.770835 2.448874 4.698379 11 12 13 14 15 11 O 0.000000 12 H 2.008772 0.000000 13 H 2.549294 3.643998 0.000000 14 H 4.895115 5.497227 2.478364 0.000000 15 H 6.104009 5.962986 4.292637 2.481021 0.000000 16 H 5.737116 4.887055 4.946767 4.293236 2.484168 16 16 H 0.000000 Stoichiometry C7H5NO3 Framework group C1[X(C7H5NO3)] Deg. of freedom 42 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 0.109603 -1.812502 0.055973 2 6 0 1.476520 -2.058767 0.089179 3 6 0 2.375924 -0.998504 0.042826 4 6 0 1.911453 0.308510 -0.044211 5 6 0 0.544994 0.586663 -0.076296 6 6 0 -0.337109 -0.501901 -0.017704 7 7 0 -1.787123 -0.282520 0.037272 8 8 0 -2.188166 0.781316 0.506453 9 8 0 -2.523168 -1.173172 -0.370972 10 6 0 0.126578 2.005061 -0.278632 11 8 0 0.811954 2.939590 0.076870 12 1 0 -0.816013 2.174089 -0.816938 13 1 0 2.604730 1.136733 -0.109035 14 1 0 3.441086 -1.189543 0.067703 15 1 0 1.834184 -3.077652 0.159217 16 1 0 -0.606868 -2.619202 0.112534 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3997977 1.2356872 0.6707830 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18481 -19.18414 -19.14535 -14.57747 -10.28489 Alpha occ. eigenvalues -- -10.26114 -10.22565 -10.21455 -10.20971 -10.20865 Alpha occ. eigenvalues -- -10.20760 -1.25856 -1.08485 -1.07452 -0.91299 Alpha occ. eigenvalues -- -0.82935 -0.80012 -0.72886 -0.67685 -0.62612 Alpha occ. eigenvalues -- -0.61291 -0.57588 -0.56303 -0.54603 -0.52555 Alpha occ. eigenvalues -- -0.50399 -0.48080 -0.46724 -0.46615 -0.43053 Alpha occ. eigenvalues -- -0.40648 -0.39607 -0.39033 -0.34570 -0.34293 Alpha occ. eigenvalues -- -0.33037 -0.29599 -0.29352 -0.28611 Alpha virt. eigenvalues -- -0.11995 -0.08256 -0.03331 -0.00478 0.00489 Alpha virt. eigenvalues -- 0.02053 0.02412 0.04062 0.04287 0.04654 Alpha virt. eigenvalues -- 0.05211 0.06942 0.07706 0.07897 0.08512 Alpha virt. eigenvalues -- 0.10219 0.10893 0.11442 0.12022 0.12589 Alpha virt. eigenvalues -- 0.12937 0.13290 0.13734 0.14453 0.15866 Alpha virt. eigenvalues -- 0.16253 0.17479 0.17524 0.18145 0.18540 Alpha virt. eigenvalues -- 0.18838 0.19514 0.19958 0.20460 0.20913 Alpha virt. eigenvalues -- 0.21602 0.21953 0.22296 0.22534 0.24738 Alpha virt. eigenvalues -- 0.24837 0.24975 0.25881 0.26402 0.26807 Alpha virt. eigenvalues -- 0.26974 0.28133 0.28420 0.28813 0.29622 Alpha virt. eigenvalues -- 0.29995 0.30392 0.32377 0.32767 0.33034 Alpha virt. eigenvalues -- 0.34618 0.35163 0.36966 0.37883 0.39767 Alpha virt. eigenvalues -- 0.42190 0.43248 0.45736 0.46373 0.48269 Alpha virt. eigenvalues -- 0.49152 0.49734 0.51049 0.51448 0.51989 Alpha virt. eigenvalues -- 0.53272 0.54350 0.55901 0.57102 0.58409 Alpha virt. eigenvalues -- 0.59367 0.60329 0.61144 0.62143 0.62618 Alpha virt. eigenvalues -- 0.62909 0.63683 0.65928 0.67776 0.67878 Alpha virt. eigenvalues -- 0.69162 0.70144 0.70760 0.73127 0.73992 Alpha virt. eigenvalues -- 0.75780 0.77528 0.78305 0.78629 0.79645 Alpha virt. eigenvalues -- 0.79797 0.80386 0.82363 0.84479 0.84733 Alpha virt. eigenvalues -- 0.86259 0.87423 0.89723 0.90158 0.95012 Alpha virt. eigenvalues -- 0.96376 0.98571 0.99447 1.00200 1.03185 Alpha virt. eigenvalues -- 1.03630 1.06201 1.07056 1.08207 1.08747 Alpha virt. eigenvalues -- 1.10996 1.12754 1.13576 1.14393 1.15918 Alpha virt. eigenvalues -- 1.16582 1.17133 1.19884 1.21947 1.22393 Alpha virt. eigenvalues -- 1.24354 1.25335 1.26567 1.28624 1.29933 Alpha virt. eigenvalues -- 1.30841 1.31760 1.32371 1.35122 1.35829 Alpha virt. eigenvalues -- 1.37806 1.41198 1.44118 1.47754 1.49819 Alpha virt. eigenvalues -- 1.51255 1.52326 1.54462 1.56409 1.58039 Alpha virt. eigenvalues -- 1.60319 1.60822 1.63180 1.64239 1.66346 Alpha virt. eigenvalues -- 1.67948 1.68565 1.71761 1.72473 1.75631 Alpha virt. eigenvalues -- 1.78563 1.82212 1.82977 1.84138 1.89746 Alpha virt. eigenvalues -- 1.92365 1.93198 1.95819 1.99889 2.06527 Alpha virt. eigenvalues -- 2.08347 2.15871 2.16813 2.18257 2.23994 Alpha virt. eigenvalues -- 2.27835 2.34091 2.39083 2.44023 2.47427 Alpha virt. eigenvalues -- 2.51973 2.54228 2.58634 2.60205 2.61637 Alpha virt. eigenvalues -- 2.63158 2.65413 2.66604 2.67993 2.73951 Alpha virt. eigenvalues -- 2.74815 2.77183 2.78769 2.82225 2.83161 Alpha virt. eigenvalues -- 2.86878 2.90564 2.92474 2.94313 3.01946 Alpha virt. eigenvalues -- 3.08327 3.08982 3.11003 3.12224 3.13671 Alpha virt. eigenvalues -- 3.17397 3.20870 3.22314 3.25921 3.27554 Alpha virt. eigenvalues -- 3.29831 3.31973 3.34291 3.36500 3.38912 Alpha virt. eigenvalues -- 3.41958 3.43436 3.44806 3.46068 3.48018 Alpha virt. eigenvalues -- 3.50427 3.52684 3.55331 3.57219 3.58165 Alpha virt. eigenvalues -- 3.60022 3.60816 3.61464 3.64356 3.68844 Alpha virt. eigenvalues -- 3.70668 3.74480 3.75882 3.76557 3.81584 Alpha virt. eigenvalues -- 3.83791 3.85792 3.89949 3.91663 3.93656 Alpha virt. eigenvalues -- 3.95695 4.00298 4.02076 4.10496 4.17974 Alpha virt. eigenvalues -- 4.30357 4.38852 4.54552 4.58654 4.64733 Alpha virt. eigenvalues -- 4.75999 4.82020 4.83126 4.86162 4.99602 Alpha virt. eigenvalues -- 5.01415 5.03402 5.04609 5.05909 5.10624 Alpha virt. eigenvalues -- 5.20723 5.28385 5.41481 5.42936 5.93813 Alpha virt. eigenvalues -- 5.99030 6.29143 6.72660 6.76346 6.78702 Alpha virt. eigenvalues -- 6.78944 6.81232 6.83891 6.91219 6.96446 Alpha virt. eigenvalues -- 7.01188 7.02094 7.13431 7.18276 7.21262 Alpha virt. eigenvalues -- 7.23030 7.25219 23.63583 23.93115 23.98560 Alpha virt. eigenvalues -- 24.05028 24.08812 24.11953 24.20355 35.54702 Alpha virt. eigenvalues -- 49.91807 49.95598 50.00568 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 12.389793 -1.322533 1.231381 -3.164204 -0.156731 -4.263787 2 C -1.322533 6.363357 -0.231759 1.479806 -0.861656 0.463807 3 C 1.231381 -0.231759 6.384006 -1.293318 0.286172 -0.846365 4 C -3.164204 1.479806 -1.293318 11.057963 -2.093722 1.254736 5 C -0.156731 -0.861656 0.286172 -2.093722 10.575465 -2.886395 6 C -4.263787 0.463807 -0.846365 1.254736 -2.886395 14.164759 7 N -0.186644 0.004976 0.010633 0.097564 -0.134070 0.289278 8 O 0.162605 -0.011558 -0.006462 -0.043234 -0.079117 -0.178483 9 O 0.005169 0.071386 0.008286 -0.046320 0.123021 -0.221071 10 C 0.780525 -0.081100 0.060400 -0.909318 -0.045209 -0.913638 11 O 0.023923 -0.005748 0.067657 -0.137307 -0.044338 0.017929 12 H 0.004606 -0.003041 0.004306 0.006649 -0.028544 -0.092894 13 H -0.000094 0.026697 -0.036255 0.450168 -0.088239 -0.011980 14 H 0.024270 -0.076892 0.449642 -0.077646 0.041246 -0.015719 15 H -0.060312 0.434999 -0.071240 0.011701 0.009919 0.021961 16 H 0.577782 -0.040211 0.030748 -0.012594 -0.001308 -0.202809 7 8 9 10 11 12 1 C -0.186644 0.162605 0.005169 0.780525 0.023923 0.004606 2 C 0.004976 -0.011558 0.071386 -0.081100 -0.005748 -0.003041 3 C 0.010633 -0.006462 0.008286 0.060400 0.067657 0.004306 4 C 0.097564 -0.043234 -0.046320 -0.909318 -0.137307 0.006649 5 C -0.134070 -0.079117 0.123021 -0.045209 -0.044338 -0.028544 6 C 0.289278 -0.178483 -0.221071 -0.913638 0.017929 -0.092894 7 N 6.397071 0.303270 0.329665 -0.169233 -0.002823 0.022797 8 O 0.303270 7.965640 -0.049680 0.159075 0.000131 -0.017807 9 O 0.329665 -0.049680 7.914604 0.041593 -0.000262 0.000180 10 C -0.169233 0.159075 0.041593 6.053643 0.390694 0.460467 11 O -0.002823 0.000131 -0.000262 0.390694 8.168882 -0.059327 12 H 0.022797 -0.017807 0.000180 0.460467 -0.059327 0.564122 13 H 0.000013 0.000076 0.000083 -0.000189 0.007882 0.000353 14 H 0.000403 -0.000016 -0.000008 0.002203 0.000074 0.000024 15 H -0.000508 0.000059 0.000075 0.001189 -0.000001 -0.000003 16 H -0.001990 -0.000106 0.004484 0.000091 0.000018 0.000028 13 14 15 16 1 C -0.000094 0.024270 -0.060312 0.577782 2 C 0.026697 -0.076892 0.434999 -0.040211 3 C -0.036255 0.449642 -0.071240 0.030748 4 C 0.450168 -0.077646 0.011701 -0.012594 5 C -0.088239 0.041246 0.009919 -0.001308 6 C -0.011980 -0.015719 0.021961 -0.202809 7 N 0.000013 0.000403 -0.000508 -0.001990 8 O 0.000076 -0.000016 0.000059 -0.000106 9 O 0.000083 -0.000008 0.000075 0.004484 10 C -0.000189 0.002203 0.001189 0.000091 11 O 0.007882 0.000074 -0.000001 0.000018 12 H 0.000353 0.000024 -0.000003 0.000028 13 H 0.519448 -0.004764 -0.000268 0.000059 14 H -0.004764 0.532336 -0.004668 -0.000253 15 H -0.000268 -0.004668 0.531322 -0.004465 16 H 0.000059 -0.000253 -0.004465 0.500196 Mulliken charges: 1 1 C -0.045748 2 C -0.210530 3 C -0.047833 4 C -0.580924 5 C 1.383507 6 C -0.579328 7 N 0.039597 8 O -0.204393 9 O -0.181204 10 C 0.168807 11 O -0.427384 12 H 0.138083 13 H 0.137010 14 H 0.129770 15 H 0.130241 16 H 0.150329 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.104581 2 C -0.080289 3 C 0.081937 4 C -0.443914 5 C 1.383507 6 C -0.579328 7 N 0.039597 8 O -0.204393 9 O -0.181204 10 C 0.306890 11 O -0.427384 Electronic spatial extent (au): = 1590.9840 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.5669 Y= -4.7647 Z= -0.9549 Tot= 6.6687 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.6402 YY= -67.3910 ZZ= -63.2280 XY= -8.0160 XZ= 0.0476 YZ= -4.6075 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2205 YY= -1.9713 ZZ= 2.1918 XY= -8.0160 XZ= 0.0476 YZ= -4.6075 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 46.6560 YYY= -57.8120 ZZZ= -0.2125 XYY= -6.1172 XXY= -4.7057 XXZ= -0.2912 XZZ= -9.0281 YZZ= 5.8645 YYZ= -2.5840 XYZ= 2.7444 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1028.9496 YYYY= -1009.6936 ZZZZ= -84.3092 XXXY= -27.5693 XXXZ= -0.5214 YYYX= -63.2455 YYYZ= -15.5010 ZZZX= -0.6353 ZZZY= 0.9005 XXYY= -323.8782 XXZZ= -191.9484 YYZZ= -172.2524 XXYZ= -13.1489 YYXZ= -1.6458 ZZXY= 6.0719 N-N= 5.731616805878D+02 E-N=-2.432598092601D+03 KE= 5.482137303467D+02 B after Tr= -0.006978 0.009107 0.006127 Rot= 0.999985 0.001757 0.000925 0.005127 Ang= 0.63 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 N,6,B6,1,A5,2,D4,0 O,7,B7,6,A6,1,D5,0 O,7,B8,6,A7,1,D6,0 C,5,B9,6,A8,1,D7,0 O,10,B10,5,A9,6,D8,0 H,10,B11,5,A10,6,D9,0 H,4,B12,5,A11,6,D10,0 H,3,B13,4,A12,5,D11,0 H,2,B14,1,A13,6,D12,0 H,1,B15,2,A14,3,D13,0 Variables: B1=1.38932031 B2=1.39112686 B3=1.38981795 B4=1.39485027 B5=1.38659811 B6=1.46754661 B7=1.2299237 B8=1.22543301 B9=1.4926032 B10=1.21221574 B11=1.09855459 B12=1.08203027 B13=1.08244457 B14=1.08210627 B15=1.08041448 A1=120.01386596 A2=120.18356782 A3=121.0888803 A4=119.06354222 A5=117.23362415 A6=117.75994637 A7=118.18602563 A8=124.5410031 A9=122.29982738 A10=116.9471904 A11=118.27218245 A12=119.75369072 A13=119.5802776 A14=121.25519613 D1=-0.35681983 D2=0.50397389 D3=-0.27435284 D4=-176.13574067 D5=151.15439828 D6=-28.00952982 D7=174.279683 D8=156.57126416 D9=-26.56607644 D10=178.77078975 D11=-179.90962281 D12=179.23367122 D13=-178.65271481 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-311+G(2d,p)\C7H5N1O3\ESSELMAN\12-Ma y-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water)\\C7 H5O3N 2-nitrobenzaldehyde isomer 2 (toluene 383)\\0,1\C,-0.0020763071, -0.0024084141,-0.00037163\C,-0.00101968,-0.0098399891,1.3889284024\C,1 .2040810757,-0.0084208481,2.0838845821\C,2.4095697509,-0.0070603241,1. 3922277718\C,2.439852744,0.0034219289,-0.0022543283\C,1.2093611655,0.0 121708679,-0.6748054801\N,1.1620318417,0.1075255394,-2.1384859325\O,2. 1085888202,0.6479920424,-2.7082561881\O,0.1784783092,-0.3403059874,-2. 7162016434\C,3.7695090366,-0.1043683951,-0.6717763146\O,4.7900650636,0 .2944469018,-0.1532411211\H,3.7971384632,-0.6136542389,-1.6447545883\H ,3.3508861545,-0.0343361434,1.9251151499\H,1.2058075048,-0.015156344,3 .1663068209\H,-0.9416742011,-0.0086334841,1.9238317498\H,-0.925939573, 0.018364879,-0.5601399535\\Version=ES64L-G16RevC.01\State=1-A\HF=-550. 247056\RMSD=7.004e-09\RMSF=2.673e-05\Dipole=-1.498195,-0.522612,2.0894 68\Quadrupole=-3.1310952,1.2136757,1.9174195,-3.4739652,-5.478833,0.32 59769\PG=C01 [X(C7H5N1O3)]\\@ The archive entry for this job was punched. ... FOR AFTERWARDS A MAN FINDS PLEASURE IN HIS PAINS, WHEN HE HAS SUFFERED LONG AND WANDERED FAR. -- HOMER Job cpu time: 0 days 1 hours 36 minutes 55.4 seconds. Elapsed time: 0 days 0 hours 6 minutes 9.9 seconds. File lengths (MBytes): RWF= 107 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Tue May 12 09:03:57 2026. 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-1704971/384990/Gau-30676.chk" -------------------------------------------------- C7H5O3N 2-nitrobenzaldehyde isomer 2 (toluene 383) -------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0020763071,-0.0024084141,-0.00037163 C,0,-0.00101968,-0.0098399891,1.3889284024 C,0,1.2040810757,-0.0084208481,2.0838845821 C,0,2.4095697509,-0.0070603241,1.3922277718 C,0,2.439852744,0.0034219289,-0.0022543283 C,0,1.2093611655,0.0121708679,-0.6748054801 N,0,1.1620318417,0.1075255394,-2.1384859325 O,0,2.1085888202,0.6479920424,-2.7082561881 O,0,0.1784783092,-0.3403059874,-2.7162016434 C,0,3.7695090366,-0.1043683951,-0.6717763146 O,0,4.7900650636,0.2944469018,-0.1532411211 H,0,3.7971384632,-0.6136542389,-1.6447545883 H,0,3.3508861545,-0.0343361434,1.9251151499 H,0,1.2058075048,-0.015156344,3.1663068209 H,0,-0.9416742011,-0.0086334841,1.9238317498 H,0,-0.925939573,0.018364879,-0.5601399535 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3866 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0804 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3911 calculate D2E/DX2 analytically ! ! R5 R(2,15) 1.0821 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3898 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.0824 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3949 calculate D2E/DX2 analytically ! ! R9 R(4,13) 1.082 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4023 calculate D2E/DX2 analytically ! ! R11 R(5,10) 1.4926 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.4675 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.2299 calculate D2E/DX2 analytically ! ! R14 R(7,9) 1.2254 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.2122 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.0986 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.0635 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 121.2552 calculate D2E/DX2 analytically ! ! A3 A(6,1,16) 119.6615 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.0139 calculate D2E/DX2 analytically ! ! A5 A(1,2,15) 119.5803 calculate D2E/DX2 analytically ! ! A6 A(3,2,15) 120.404 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.1836 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 120.0614 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 119.7537 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.0889 calculate D2E/DX2 analytically ! ! A11 A(3,4,13) 120.6277 calculate D2E/DX2 analytically ! ! A12 A(5,4,13) 118.2722 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 117.4173 calculate D2E/DX2 analytically ! ! A14 A(4,5,10) 117.8552 calculate D2E/DX2 analytically ! ! A15 A(6,5,10) 124.541 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 122.2275 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 117.2336 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 120.4668 calculate D2E/DX2 analytically ! ! A19 A(6,7,8) 117.7599 calculate D2E/DX2 analytically ! ! A20 A(6,7,9) 118.186 calculate D2E/DX2 analytically ! ! A21 A(8,7,9) 124.0483 calculate D2E/DX2 analytically ! ! A22 A(5,10,11) 122.2998 calculate D2E/DX2 analytically ! ! A23 A(5,10,12) 116.9472 calculate D2E/DX2 analytically ! ! A24 A(11,10,12) 120.6777 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.2744 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,15) 179.2337 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) -178.6527 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,15) 0.8553 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.7866 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) -176.1357 calculate D2E/DX2 analytically ! ! D7 D(16,1,6,5) 179.1913 calculate D2E/DX2 analytically ! ! D8 D(16,1,6,7) 2.2689 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.3568 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) -179.9419 calculate D2E/DX2 analytically ! ! D11 D(15,2,3,4) -179.8607 calculate D2E/DX2 analytically ! ! D12 D(15,2,3,14) 0.5541 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.504 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,13) -178.2531 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,5) -179.9096 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,13) 1.3333 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) -0.0148 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,10) -175.2805 calculate D2E/DX2 analytically ! ! D19 D(13,4,5,6) 178.7708 calculate D2E/DX2 analytically ! ! D20 D(13,4,5,10) 3.5051 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) -0.6379 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) 176.1871 calculate D2E/DX2 analytically ! ! D23 D(10,5,6,1) 174.2797 calculate D2E/DX2 analytically ! ! D24 D(10,5,6,7) -8.8953 calculate D2E/DX2 analytically ! ! D25 D(4,5,10,11) -28.5316 calculate D2E/DX2 analytically ! ! D26 D(4,5,10,12) 148.3311 calculate D2E/DX2 analytically ! ! D27 D(6,5,10,11) 156.5713 calculate D2E/DX2 analytically ! ! D28 D(6,5,10,12) -26.5661 calculate D2E/DX2 analytically ! ! D29 D(1,6,7,8) 151.1544 calculate D2E/DX2 analytically ! ! D30 D(1,6,7,9) -28.0095 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,8) -25.8251 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,9) 155.011 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 -0.002076 -0.002408 -0.000372 2 6 0 -0.001020 -0.009840 1.388928 3 6 0 1.204081 -0.008421 2.083885 4 6 0 2.409570 -0.007060 1.392228 5 6 0 2.439853 0.003422 -0.002254 6 6 0 1.209361 0.012171 -0.674805 7 7 0 1.162032 0.107526 -2.138486 8 8 0 2.108589 0.647992 -2.708256 9 8 0 0.178478 -0.340306 -2.716202 10 6 0 3.769509 -0.104368 -0.671776 11 8 0 4.790065 0.294447 -0.153241 12 1 0 3.797138 -0.613654 -1.644755 13 1 0 3.350886 -0.034336 1.925115 14 1 0 1.205808 -0.015156 3.166307 15 1 0 -0.941674 -0.008633 1.923832 16 1 0 -0.925940 0.018365 -0.560140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389320 0.000000 3 C 2.408106 1.391127 0.000000 4 C 2.784850 2.410593 1.389818 0.000000 5 C 2.441937 2.809524 2.424716 1.394850 0.000000 6 C 1.386598 2.392594 2.758772 2.390292 1.402323 7 N 2.436958 3.716062 4.224171 3.746388 2.491415 8 O 3.494362 4.655117 4.920734 4.163370 2.801366 9 O 2.742719 4.122320 4.919638 4.687005 3.549292 10 C 3.832236 4.297944 3.766204 2.473665 1.492603 11 O 4.803760 5.042358 4.237422 2.854144 2.372971 12 H 4.184692 4.898350 4.581812 3.393606 2.218291 13 H 3.866636 3.394609 2.152824 1.082030 2.132173 14 H 3.389247 2.148379 1.082445 2.143937 3.400440 15 H 2.141364 1.082106 2.151716 3.393146 3.891616 16 H 1.080414 2.157577 3.395375 3.864972 3.411747 6 7 8 9 10 6 C 0.000000 7 N 1.467547 0.000000 8 O 2.312531 1.229924 0.000000 9 O 2.313927 1.225433 2.168438 0.000000 10 C 2.562801 2.999179 2.733487 4.138942 0.000000 11 O 3.629483 4.139899 3.720673 5.313983 1.212216 12 H 2.833558 2.776267 2.360929 3.783837 1.098555 13 H 3.368661 4.617798 4.845307 5.630241 2.631348 14 H 3.841211 5.306392 5.980407 5.980387 4.616428 15 H 3.373470 4.576188 5.584935 4.784836 5.379739 16 H 2.138386 2.618922 3.770835 2.448874 4.698379 11 12 13 14 15 11 O 0.000000 12 H 2.008772 0.000000 13 H 2.549294 3.643998 0.000000 14 H 4.895115 5.497227 2.478364 0.000000 15 H 6.104009 5.962986 4.292637 2.481021 0.000000 16 H 5.737116 4.887055 4.946767 4.293236 2.484168 16 16 H 0.000000 Stoichiometry C7H5NO3 Framework group C1[X(C7H5NO3)] Deg. of freedom 42 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 0.109603 -1.812502 0.055973 2 6 0 1.476520 -2.058767 0.089179 3 6 0 2.375924 -0.998504 0.042826 4 6 0 1.911453 0.308510 -0.044211 5 6 0 0.544994 0.586663 -0.076296 6 6 0 -0.337109 -0.501901 -0.017704 7 7 0 -1.787123 -0.282520 0.037272 8 8 0 -2.188166 0.781316 0.506453 9 8 0 -2.523168 -1.173172 -0.370972 10 6 0 0.126578 2.005061 -0.278632 11 8 0 0.811954 2.939590 0.076870 12 1 0 -0.816013 2.174089 -0.816938 13 1 0 2.604730 1.136733 -0.109035 14 1 0 3.441086 -1.189543 0.067703 15 1 0 1.834184 -3.077652 0.159217 16 1 0 -0.606868 -2.619202 0.112534 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3997977 1.2356872 0.6707830 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.1616805878 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 16. 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 0.109603 -1.812502 0.055973 2 C 2 1.9255 1.100 1.476520 -2.058767 0.089179 3 C 3 1.9255 1.100 2.375924 -0.998504 0.042826 4 C 4 1.9255 1.100 1.911453 0.308510 -0.044211 5 C 5 1.9255 1.100 0.544994 0.586663 -0.076296 6 C 6 1.9255 1.100 -0.337109 -0.501901 -0.017704 7 N 7 1.8300 1.100 -1.787123 -0.282520 0.037272 8 O 8 1.7500 1.100 -2.188166 0.781316 0.506453 9 O 9 1.7500 1.100 -2.523168 -1.173172 -0.370972 10 C 10 1.9255 1.100 0.126578 2.005061 -0.278632 11 O 11 1.7500 1.100 0.811954 2.939590 0.076870 12 H 12 1.4430 1.100 -0.816013 2.174089 -0.816938 13 H 13 1.4430 1.100 2.604730 1.136733 -0.109035 14 H 14 1.4430 1.100 3.441086 -1.189543 0.067703 15 H 15 1.4430 1.100 1.834184 -3.077652 0.159217 16 H 16 1.4430 1.100 -0.606868 -2.619202 0.112534 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 327 RedAO= T EigKep= 1.45D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384990/Gau-30676.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= 6660300. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 912. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 635 237. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 578. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 1102 427. Error on total polarization charges = 0.01262 SCF Done: E(RB3LYP) = -550.247056046 A.U. after 1 cycles NFock= 1 Conv=0.36D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 327 NBasis= 327 NAE= 39 NBE= 39 NFC= 0 NFV= 0 NROrb= 327 NOA= 39 NOB= 39 NVA= 288 NVB= 288 **** Warning!!: The largest alpha MO coefficient is 0.22145592D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=1459454828. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 2.20D-14 1.96D-09 XBig12= 1.89D+02 8.37D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.20D-14 1.96D-09 XBig12= 8.79D+01 3.67D+00. 48 vectors produced by pass 2 Test12= 2.20D-14 1.96D-09 XBig12= 9.71D-01 1.08D-01. 48 vectors produced by pass 3 Test12= 2.20D-14 1.96D-09 XBig12= 5.37D-03 6.59D-03. 48 vectors produced by pass 4 Test12= 2.20D-14 1.96D-09 XBig12= 1.68D-05 4.83D-04. 46 vectors produced by pass 5 Test12= 2.20D-14 1.96D-09 XBig12= 3.49D-08 1.56D-05. 22 vectors produced by pass 6 Test12= 2.20D-14 1.96D-09 XBig12= 5.74D-11 7.15D-07. 3 vectors produced by pass 7 Test12= 2.20D-14 1.96D-09 XBig12= 9.77D-14 3.27D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 311 with 51 vectors. Isotropic polarizability for W= 0.000000 141.22 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18481 -19.18414 -19.14535 -14.57747 -10.28489 Alpha occ. eigenvalues -- -10.26114 -10.22565 -10.21455 -10.20971 -10.20865 Alpha occ. eigenvalues -- -10.20760 -1.25856 -1.08485 -1.07452 -0.91299 Alpha occ. eigenvalues -- -0.82935 -0.80012 -0.72886 -0.67685 -0.62612 Alpha occ. eigenvalues -- -0.61291 -0.57588 -0.56303 -0.54603 -0.52555 Alpha occ. eigenvalues -- -0.50399 -0.48080 -0.46724 -0.46615 -0.43053 Alpha occ. eigenvalues -- -0.40648 -0.39607 -0.39033 -0.34570 -0.34293 Alpha occ. eigenvalues -- -0.33037 -0.29599 -0.29352 -0.28611 Alpha virt. eigenvalues -- -0.11995 -0.08256 -0.03331 -0.00478 0.00489 Alpha virt. eigenvalues -- 0.02053 0.02412 0.04062 0.04287 0.04654 Alpha virt. eigenvalues -- 0.05211 0.06942 0.07706 0.07897 0.08512 Alpha virt. eigenvalues -- 0.10219 0.10893 0.11442 0.12022 0.12589 Alpha virt. eigenvalues -- 0.12937 0.13290 0.13734 0.14453 0.15866 Alpha virt. eigenvalues -- 0.16253 0.17479 0.17524 0.18145 0.18540 Alpha virt. eigenvalues -- 0.18838 0.19514 0.19958 0.20460 0.20913 Alpha virt. eigenvalues -- 0.21602 0.21953 0.22296 0.22534 0.24738 Alpha virt. eigenvalues -- 0.24837 0.24975 0.25881 0.26402 0.26807 Alpha virt. eigenvalues -- 0.26974 0.28133 0.28420 0.28813 0.29622 Alpha virt. eigenvalues -- 0.29995 0.30392 0.32377 0.32767 0.33034 Alpha virt. eigenvalues -- 0.34618 0.35163 0.36966 0.37883 0.39767 Alpha virt. eigenvalues -- 0.42190 0.43248 0.45736 0.46373 0.48269 Alpha virt. eigenvalues -- 0.49152 0.49734 0.51049 0.51448 0.51989 Alpha virt. eigenvalues -- 0.53272 0.54350 0.55901 0.57102 0.58409 Alpha virt. eigenvalues -- 0.59367 0.60329 0.61144 0.62143 0.62618 Alpha virt. eigenvalues -- 0.62909 0.63683 0.65928 0.67776 0.67878 Alpha virt. eigenvalues -- 0.69162 0.70144 0.70760 0.73127 0.73992 Alpha virt. eigenvalues -- 0.75780 0.77528 0.78305 0.78629 0.79645 Alpha virt. eigenvalues -- 0.79797 0.80386 0.82363 0.84479 0.84733 Alpha virt. eigenvalues -- 0.86259 0.87423 0.89723 0.90158 0.95012 Alpha virt. eigenvalues -- 0.96376 0.98571 0.99447 1.00200 1.03185 Alpha virt. eigenvalues -- 1.03630 1.06201 1.07056 1.08207 1.08747 Alpha virt. eigenvalues -- 1.10996 1.12754 1.13576 1.14393 1.15918 Alpha virt. eigenvalues -- 1.16582 1.17133 1.19884 1.21947 1.22393 Alpha virt. eigenvalues -- 1.24354 1.25335 1.26567 1.28624 1.29933 Alpha virt. eigenvalues -- 1.30841 1.31760 1.32371 1.35122 1.35829 Alpha virt. eigenvalues -- 1.37806 1.41198 1.44118 1.47754 1.49819 Alpha virt. eigenvalues -- 1.51255 1.52326 1.54462 1.56409 1.58039 Alpha virt. eigenvalues -- 1.60319 1.60822 1.63180 1.64239 1.66346 Alpha virt. eigenvalues -- 1.67948 1.68565 1.71761 1.72473 1.75631 Alpha virt. eigenvalues -- 1.78563 1.82212 1.82977 1.84138 1.89746 Alpha virt. eigenvalues -- 1.92365 1.93198 1.95819 1.99889 2.06527 Alpha virt. eigenvalues -- 2.08347 2.15871 2.16813 2.18257 2.23994 Alpha virt. eigenvalues -- 2.27835 2.34091 2.39083 2.44023 2.47427 Alpha virt. eigenvalues -- 2.51973 2.54228 2.58634 2.60205 2.61637 Alpha virt. eigenvalues -- 2.63158 2.65413 2.66604 2.67993 2.73951 Alpha virt. eigenvalues -- 2.74815 2.77183 2.78769 2.82225 2.83161 Alpha virt. eigenvalues -- 2.86878 2.90564 2.92474 2.94313 3.01946 Alpha virt. eigenvalues -- 3.08327 3.08982 3.11003 3.12224 3.13671 Alpha virt. eigenvalues -- 3.17397 3.20870 3.22314 3.25921 3.27554 Alpha virt. eigenvalues -- 3.29831 3.31973 3.34291 3.36500 3.38912 Alpha virt. eigenvalues -- 3.41958 3.43436 3.44806 3.46068 3.48018 Alpha virt. eigenvalues -- 3.50427 3.52684 3.55331 3.57219 3.58165 Alpha virt. eigenvalues -- 3.60022 3.60816 3.61464 3.64356 3.68844 Alpha virt. eigenvalues -- 3.70668 3.74480 3.75882 3.76557 3.81584 Alpha virt. eigenvalues -- 3.83791 3.85792 3.89949 3.91663 3.93656 Alpha virt. eigenvalues -- 3.95695 4.00298 4.02076 4.10496 4.17974 Alpha virt. eigenvalues -- 4.30357 4.38852 4.54552 4.58654 4.64733 Alpha virt. eigenvalues -- 4.75999 4.82020 4.83126 4.86162 4.99602 Alpha virt. eigenvalues -- 5.01415 5.03402 5.04609 5.05909 5.10624 Alpha virt. eigenvalues -- 5.20723 5.28385 5.41481 5.42936 5.93813 Alpha virt. eigenvalues -- 5.99030 6.29143 6.72660 6.76346 6.78702 Alpha virt. eigenvalues -- 6.78944 6.81232 6.83891 6.91219 6.96446 Alpha virt. eigenvalues -- 7.01188 7.02094 7.13431 7.18276 7.21262 Alpha virt. eigenvalues -- 7.23030 7.25219 23.63583 23.93115 23.98560 Alpha virt. eigenvalues -- 24.05028 24.08812 24.11953 24.20355 35.54702 Alpha virt. eigenvalues -- 49.91807 49.95598 50.00568 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 12.389793 -1.322533 1.231381 -3.164204 -0.156731 -4.263787 2 C -1.322533 6.363357 -0.231759 1.479805 -0.861656 0.463807 3 C 1.231381 -0.231759 6.384007 -1.293318 0.286172 -0.846365 4 C -3.164204 1.479805 -1.293318 11.057962 -2.093722 1.254736 5 C -0.156731 -0.861656 0.286172 -2.093722 10.575464 -2.886395 6 C -4.263787 0.463807 -0.846365 1.254736 -2.886395 14.164757 7 N -0.186644 0.004976 0.010633 0.097564 -0.134070 0.289278 8 O 0.162605 -0.011558 -0.006462 -0.043234 -0.079117 -0.178483 9 O 0.005169 0.071386 0.008286 -0.046320 0.123021 -0.221071 10 C 0.780525 -0.081100 0.060400 -0.909318 -0.045209 -0.913638 11 O 0.023923 -0.005748 0.067657 -0.137307 -0.044338 0.017929 12 H 0.004606 -0.003041 0.004306 0.006649 -0.028544 -0.092894 13 H -0.000094 0.026697 -0.036255 0.450168 -0.088239 -0.011980 14 H 0.024270 -0.076892 0.449642 -0.077646 0.041245 -0.015719 15 H -0.060312 0.434999 -0.071240 0.011701 0.009919 0.021961 16 H 0.577782 -0.040211 0.030748 -0.012594 -0.001308 -0.202809 7 8 9 10 11 12 1 C -0.186644 0.162605 0.005169 0.780525 0.023923 0.004606 2 C 0.004976 -0.011558 0.071386 -0.081100 -0.005748 -0.003041 3 C 0.010633 -0.006462 0.008286 0.060400 0.067657 0.004306 4 C 0.097564 -0.043234 -0.046320 -0.909318 -0.137307 0.006649 5 C -0.134070 -0.079117 0.123021 -0.045209 -0.044338 -0.028544 6 C 0.289278 -0.178483 -0.221071 -0.913638 0.017929 -0.092894 7 N 6.397071 0.303270 0.329665 -0.169233 -0.002823 0.022797 8 O 0.303270 7.965640 -0.049680 0.159075 0.000131 -0.017807 9 O 0.329665 -0.049680 7.914604 0.041593 -0.000262 0.000180 10 C -0.169233 0.159075 0.041593 6.053643 0.390694 0.460467 11 O -0.002823 0.000131 -0.000262 0.390694 8.168882 -0.059327 12 H 0.022797 -0.017807 0.000180 0.460467 -0.059327 0.564122 13 H 0.000013 0.000076 0.000083 -0.000189 0.007882 0.000353 14 H 0.000403 -0.000016 -0.000008 0.002203 0.000074 0.000024 15 H -0.000508 0.000059 0.000075 0.001189 -0.000001 -0.000003 16 H -0.001990 -0.000106 0.004484 0.000091 0.000018 0.000028 13 14 15 16 1 C -0.000094 0.024270 -0.060312 0.577782 2 C 0.026697 -0.076892 0.434999 -0.040211 3 C -0.036255 0.449642 -0.071240 0.030748 4 C 0.450168 -0.077646 0.011701 -0.012594 5 C -0.088239 0.041245 0.009919 -0.001308 6 C -0.011980 -0.015719 0.021961 -0.202809 7 N 0.000013 0.000403 -0.000508 -0.001990 8 O 0.000076 -0.000016 0.000059 -0.000106 9 O 0.000083 -0.000008 0.000075 0.004484 10 C -0.000189 0.002203 0.001189 0.000091 11 O 0.007882 0.000074 -0.000001 0.000018 12 H 0.000353 0.000024 -0.000003 0.000028 13 H 0.519448 -0.004764 -0.000268 0.000059 14 H -0.004764 0.532336 -0.004668 -0.000253 15 H -0.000268 -0.004668 0.531322 -0.004465 16 H 0.000059 -0.000253 -0.004465 0.500196 Mulliken charges: 1 1 C -0.045748 2 C -0.210530 3 C -0.047834 4 C -0.580924 5 C 1.383507 6 C -0.579328 7 N 0.039597 8 O -0.204393 9 O -0.181204 10 C 0.168807 11 O -0.427384 12 H 0.138083 13 H 0.137010 14 H 0.129770 15 H 0.130241 16 H 0.150329 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.104581 2 C -0.080289 3 C 0.081936 4 C -0.443914 5 C 1.383507 6 C -0.579328 7 N 0.039597 8 O -0.204393 9 O -0.181204 10 C 0.306890 11 O -0.427384 APT charges: 1 1 C -0.075748 2 C -0.046949 3 C 0.036781 4 C -0.094413 5 C -0.254084 6 C -0.061722 7 N 1.701846 8 O -0.905550 9 O -0.911649 10 C 1.229346 11 O -0.943039 12 H -0.025342 13 H 0.094812 14 H 0.068017 15 H 0.070173 16 H 0.117520 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.041772 2 C 0.023224 3 C 0.104797 4 C 0.000399 5 C -0.254084 6 C -0.061722 7 N 1.701846 8 O -0.905550 9 O -0.911649 10 C 1.204004 11 O -0.943039 Electronic spatial extent (au): = 1590.9840 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.5669 Y= -4.7647 Z= -0.9549 Tot= 6.6687 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.6402 YY= -67.3910 ZZ= -63.2280 XY= -8.0160 XZ= 0.0476 YZ= -4.6075 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2205 YY= -1.9713 ZZ= 2.1918 XY= -8.0160 XZ= 0.0476 YZ= -4.6075 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 46.6560 YYY= -57.8120 ZZZ= -0.2125 XYY= -6.1172 XXY= -4.7057 XXZ= -0.2912 XZZ= -9.0281 YZZ= 5.8645 YYZ= -2.5840 XYZ= 2.7444 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1028.9496 YYYY= -1009.6936 ZZZZ= -84.3092 XXXY= -27.5693 XXXZ= -0.5214 YYYX= -63.2455 YYYZ= -15.5010 ZZZX= -0.6353 ZZZY= 0.9005 XXYY= -323.8782 XXZZ= -191.9484 YYZZ= -172.2524 XXYZ= -13.1489 YYXZ= -1.6458 ZZXY= 6.0719 N-N= 5.731616805878D+02 E-N=-2.432598091725D+03 KE= 5.482137306669D+02 Exact polarizability: 172.003 -3.352 175.947 4.541 4.460 75.724 Approx polarizability: 201.407 1.470 223.845 6.356 13.130 93.022 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 --- -2.0843 -0.0006 0.0004 0.0006 7.3570 14.5013 Low frequencies --- 46.8711 102.1932 123.2205 Diagonal vibrational polarizability: 33.1321848 29.3080042 79.2722735 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 -- 46.8167 102.1518 123.2134 Red. masses -- 11.3817 7.0866 4.8318 Frc consts -- 0.0147 0.0436 0.0432 IR Inten -- 5.7363 4.2096 4.5989 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 -0.01 0.04 -0.15 -0.01 0.04 0.26 2 6 -0.01 0.02 0.05 -0.01 0.04 -0.15 -0.01 0.03 0.14 3 6 -0.01 0.02 0.07 -0.02 0.05 0.04 -0.01 0.01 -0.19 4 6 -0.01 0.02 0.06 -0.04 0.05 0.17 -0.01 0.00 -0.25 5 6 -0.02 0.02 0.06 -0.05 0.06 0.14 -0.02 0.02 -0.05 6 6 -0.01 0.01 0.05 -0.05 0.04 0.01 -0.02 0.03 0.11 7 7 -0.02 -0.02 0.03 -0.07 -0.07 0.01 -0.03 -0.02 -0.02 8 8 -0.06 -0.24 0.49 -0.18 -0.05 -0.15 -0.15 -0.04 -0.09 9 8 0.03 0.16 -0.44 0.00 -0.21 0.17 0.06 -0.06 -0.12 10 6 -0.04 -0.00 0.05 0.06 0.09 0.16 0.02 0.06 0.12 11 8 0.14 0.03 -0.37 0.34 0.03 -0.20 0.15 -0.03 0.11 12 1 -0.28 -0.03 0.46 -0.11 0.18 0.51 -0.06 0.18 0.31 13 1 -0.02 0.02 0.05 -0.06 0.07 0.28 -0.02 -0.01 -0.42 14 1 -0.01 0.02 0.07 -0.02 0.06 0.06 -0.00 0.01 -0.36 15 1 -0.01 0.02 0.04 -0.01 0.03 -0.29 -0.01 0.04 0.25 16 1 -0.01 0.00 -0.02 -0.00 0.02 -0.27 -0.01 0.05 0.42 4 5 6 A A A Frequencies -- 192.4714 261.0351 312.7829 Red. masses -- 6.1720 6.4995 3.1549 Frc consts -- 0.1347 0.2609 0.1819 IR Inten -- 6.9748 3.9838 16.5759 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.13 -0.11 0.12 -0.04 -0.02 -0.03 -0.07 2 6 0.00 -0.07 -0.19 -0.17 -0.08 -0.01 -0.04 -0.06 0.10 3 6 0.02 -0.08 -0.20 -0.05 -0.19 0.02 -0.03 -0.07 0.03 4 6 0.04 -0.04 0.13 0.12 -0.11 0.00 0.03 -0.05 -0.10 5 6 0.04 -0.02 0.30 0.15 0.10 -0.05 0.03 0.01 -0.01 6 6 0.03 -0.01 0.30 0.05 0.17 -0.05 0.04 -0.01 -0.07 7 7 0.03 0.05 0.04 0.02 0.01 0.01 0.07 0.01 -0.03 8 8 -0.04 0.10 -0.15 -0.19 -0.12 0.10 0.11 0.04 -0.06 9 8 0.10 0.06 -0.10 0.21 -0.16 0.04 0.04 0.01 0.03 10 6 -0.04 -0.08 0.04 0.12 0.10 -0.11 -0.14 0.02 0.24 11 8 -0.16 0.08 -0.14 -0.11 0.21 0.04 -0.08 0.10 -0.09 12 1 -0.00 -0.28 -0.09 0.19 -0.04 -0.28 -0.41 -0.04 0.72 13 1 0.05 -0.05 0.11 0.26 -0.22 0.01 0.07 -0.09 -0.13 14 1 0.02 -0.11 -0.47 -0.07 -0.31 0.06 -0.03 -0.10 0.09 15 1 -0.00 -0.09 -0.46 -0.31 -0.13 0.01 -0.06 -0.06 0.23 16 1 -0.01 -0.02 0.11 -0.23 0.24 -0.03 -0.06 0.01 -0.12 7 8 9 A A A Frequencies -- 381.2718 402.7649 438.2875 Red. masses -- 7.1084 8.9185 3.3337 Frc consts -- 0.6088 0.8524 0.3773 IR Inten -- 3.9334 7.9767 5.7791 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.07 0.13 -0.11 0.00 -0.11 -0.03 0.07 0.19 2 6 -0.12 -0.07 -0.01 -0.14 0.05 -0.09 -0.04 0.04 -0.08 3 6 -0.23 0.02 -0.11 -0.17 0.10 0.16 0.02 -0.00 -0.10 4 6 -0.21 0.05 0.11 -0.10 0.08 -0.09 0.06 0.03 0.20 5 6 -0.16 0.09 0.05 -0.10 -0.01 -0.09 0.05 -0.01 -0.14 6 6 -0.01 -0.06 -0.03 0.00 0.05 0.16 0.01 0.05 -0.19 7 7 0.15 -0.14 -0.05 0.18 0.12 0.11 0.02 0.05 -0.08 8 8 0.36 -0.08 0.00 -0.01 0.11 0.00 0.00 -0.00 0.02 9 8 0.07 -0.09 -0.03 0.44 -0.03 -0.02 0.03 -0.01 0.04 10 6 0.02 0.21 -0.08 -0.16 -0.12 -0.05 -0.08 -0.08 0.05 11 8 0.08 0.14 0.02 0.04 -0.31 0.02 -0.02 -0.11 -0.02 12 1 0.17 0.31 -0.32 -0.18 0.04 0.04 -0.22 -0.06 0.32 13 1 -0.16 0.01 0.21 -0.12 0.08 -0.19 0.05 0.06 0.54 14 1 -0.22 0.07 -0.26 -0.17 0.09 0.37 0.01 -0.06 -0.16 15 1 -0.04 -0.04 -0.03 -0.09 0.06 -0.21 -0.07 0.03 -0.10 16 1 -0.16 0.00 0.27 -0.14 0.03 -0.25 -0.05 0.10 0.53 10 11 12 A A A Frequencies -- 483.3174 571.1297 653.0026 Red. masses -- 4.1185 5.6814 5.7824 Frc consts -- 0.5668 1.0919 1.4527 IR Inten -- 4.8877 0.3832 23.1273 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.06 -0.13 -0.15 0.13 0.09 0.17 0.35 -0.01 2 6 -0.09 0.13 0.21 -0.17 0.18 -0.14 0.09 -0.08 0.03 3 6 -0.02 0.06 -0.17 -0.01 0.06 0.15 0.11 -0.15 0.02 4 6 0.04 0.07 0.01 0.18 0.10 -0.12 -0.12 -0.19 0.02 5 6 0.03 -0.01 0.27 0.15 0.01 -0.01 -0.10 0.14 0.08 6 6 -0.02 0.04 -0.12 -0.01 0.07 0.17 -0.02 0.22 0.05 7 7 0.02 0.02 -0.08 -0.02 -0.16 -0.02 -0.02 -0.03 -0.06 8 8 0.04 -0.02 0.03 0.19 -0.10 -0.05 0.10 -0.02 0.00 9 8 0.02 -0.04 0.04 -0.17 -0.06 -0.04 -0.05 -0.04 -0.00 10 6 0.05 -0.15 0.02 0.05 -0.10 0.03 -0.17 0.04 -0.06 11 8 -0.01 -0.10 -0.03 -0.02 -0.03 -0.00 0.01 -0.16 0.01 12 1 0.18 -0.26 -0.26 -0.03 -0.18 0.15 -0.16 0.13 -0.06 13 1 0.01 0.08 -0.13 0.20 0.07 -0.30 -0.07 -0.25 -0.22 14 1 -0.03 -0.05 -0.45 -0.06 -0.17 0.28 0.15 0.02 -0.19 15 1 -0.10 0.14 0.47 -0.21 0.14 -0.43 -0.24 -0.21 -0.16 16 1 -0.08 0.05 -0.25 -0.17 0.15 -0.03 0.07 0.42 -0.23 13 14 15 A A A Frequencies -- 691.6744 713.0898 758.4652 Red. masses -- 4.5363 4.7675 2.0843 Frc consts -- 1.2787 1.4283 0.7064 IR Inten -- 15.4303 34.7765 72.4650 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.11 -0.04 0.10 -0.14 0.04 0.04 -0.03 2 6 -0.04 -0.08 0.15 -0.03 0.15 0.07 0.00 -0.06 -0.08 3 6 -0.10 -0.01 -0.12 0.14 -0.03 -0.13 -0.07 -0.01 -0.02 4 6 0.13 0.12 0.14 -0.03 -0.10 0.09 0.01 0.03 -0.06 5 6 0.09 0.11 -0.15 -0.04 -0.10 -0.18 0.02 0.07 0.10 6 6 0.17 0.02 0.17 -0.16 0.01 0.09 0.06 0.03 -0.09 7 7 0.04 -0.07 0.08 -0.06 -0.10 0.24 0.03 -0.07 0.14 8 8 -0.05 -0.07 -0.06 0.09 0.09 -0.05 -0.03 -0.02 -0.06 9 8 -0.10 0.07 -0.00 0.05 -0.06 -0.11 -0.03 0.05 -0.03 10 6 -0.13 0.09 -0.10 0.07 -0.03 0.02 -0.02 -0.02 0.01 11 8 0.02 -0.09 0.03 -0.02 0.06 -0.00 0.00 -0.04 -0.01 12 1 -0.22 0.20 0.09 -0.00 -0.03 0.14 0.05 -0.06 -0.13 13 1 0.27 0.01 0.22 -0.16 0.05 0.57 0.07 -0.00 0.16 14 1 -0.11 -0.11 -0.41 0.13 -0.06 0.10 -0.07 0.05 0.49 15 1 0.05 -0.05 0.10 -0.20 0.12 0.47 -0.01 -0.02 0.52 16 1 -0.13 0.02 -0.50 0.08 0.01 0.01 -0.04 0.15 0.56 16 17 18 A A A Frequencies -- 810.4396 835.5985 868.8306 Red. masses -- 2.3486 4.3348 9.4085 Frc consts -- 0.9089 1.7832 4.1845 IR Inten -- 29.0862 54.4179 36.3394 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.04 0.11 0.13 0.01 -0.12 0.01 -0.00 2 6 -0.00 0.00 0.05 0.05 -0.08 0.05 -0.11 0.27 -0.01 3 6 -0.02 0.01 0.09 -0.20 0.06 -0.04 0.24 -0.04 0.01 4 6 -0.01 0.01 0.05 -0.19 -0.01 -0.01 -0.10 -0.18 0.00 5 6 0.00 0.01 0.00 0.01 -0.02 -0.13 -0.10 -0.10 0.02 6 6 0.00 -0.01 -0.19 0.05 0.07 0.07 0.00 -0.06 0.00 7 7 0.00 -0.08 0.21 0.08 -0.01 -0.04 0.35 -0.05 -0.01 8 8 -0.01 0.02 -0.05 -0.03 -0.08 -0.03 -0.13 -0.32 -0.14 9 8 0.01 0.03 -0.05 -0.03 0.08 0.04 0.00 0.34 0.15 10 6 0.03 -0.03 0.01 0.24 -0.21 0.10 -0.05 0.09 -0.03 11 8 -0.01 0.01 -0.00 -0.05 0.05 -0.02 0.01 0.03 0.01 12 1 0.01 -0.06 0.04 0.15 -0.42 0.20 -0.01 0.17 -0.07 13 1 0.01 -0.05 -0.49 -0.20 0.02 0.30 -0.31 -0.01 0.01 14 1 -0.01 -0.02 -0.60 -0.17 0.32 0.03 0.22 -0.16 -0.03 15 1 0.01 -0.03 -0.52 0.09 -0.07 -0.13 -0.31 0.20 -0.06 16 1 -0.01 0.03 -0.09 -0.03 0.23 -0.35 0.01 -0.09 0.04 19 20 21 A A A Frequencies -- 905.9050 989.0495 1018.4744 Red. masses -- 1.4518 1.3985 1.6026 Frc consts -- 0.7020 0.8060 0.9794 IR Inten -- 10.4780 2.6396 2.2757 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.11 0.01 0.00 -0.11 -0.01 -0.02 -0.04 2 6 0.01 -0.00 -0.04 -0.00 -0.01 0.08 0.01 0.02 0.09 3 6 -0.02 0.01 0.04 -0.00 0.00 0.06 -0.01 -0.00 -0.07 4 6 -0.02 -0.00 0.10 0.01 0.01 -0.09 -0.02 -0.02 -0.01 5 6 0.01 -0.01 -0.04 -0.00 -0.00 -0.01 0.01 0.02 0.08 6 6 -0.01 0.00 0.07 0.00 0.01 0.04 -0.01 -0.00 -0.01 7 7 0.01 0.01 -0.04 0.00 0.00 -0.02 0.00 -0.00 0.00 8 8 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 9 8 -0.01 0.00 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 10 6 0.04 -0.02 -0.02 -0.03 0.00 0.05 0.07 0.00 -0.15 11 8 -0.01 0.01 0.01 0.01 -0.00 -0.01 -0.02 -0.01 0.04 12 1 -0.07 -0.02 0.19 0.13 -0.01 -0.23 -0.35 0.01 0.61 13 1 -0.00 -0.08 -0.59 -0.01 0.07 0.50 -0.00 -0.03 0.03 14 1 -0.01 0.02 -0.31 0.00 -0.04 -0.35 -0.01 0.05 0.38 15 1 0.02 0.03 0.32 -0.01 -0.05 -0.43 0.06 -0.00 -0.49 16 1 0.03 0.03 0.60 0.01 0.05 0.57 0.03 -0.03 0.26 22 23 24 A A A Frequencies -- 1025.5738 1059.2222 1098.7296 Red. masses -- 1.4825 2.3700 3.5383 Frc consts -- 0.9187 1.5667 2.5166 IR Inten -- 1.5052 0.1228 7.2940 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.12 0.01 0.00 -0.16 -0.11 -0.01 2 6 -0.00 -0.00 0.08 -0.02 0.21 -0.01 0.00 0.09 -0.00 3 6 0.01 -0.01 -0.11 -0.18 -0.01 -0.00 0.11 0.05 -0.00 4 6 0.01 0.02 0.08 -0.01 -0.15 0.00 -0.15 -0.16 0.01 5 6 -0.01 -0.01 -0.06 0.04 0.00 0.00 0.04 0.13 -0.02 6 6 -0.00 0.00 0.01 0.06 -0.03 -0.00 0.29 0.03 0.00 7 7 0.00 0.00 -0.00 -0.02 0.00 -0.01 -0.05 0.00 0.01 8 8 -0.00 -0.01 0.00 -0.01 0.02 0.01 -0.00 0.06 0.02 9 8 -0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.04 -0.06 -0.03 10 6 -0.04 -0.00 0.10 -0.04 0.03 0.01 0.00 -0.02 0.03 11 8 0.01 0.01 -0.02 0.01 -0.01 -0.00 -0.00 -0.02 -0.01 12 1 0.23 -0.01 -0.39 0.03 0.02 -0.10 0.06 -0.14 -0.09 13 1 0.03 -0.04 -0.46 0.35 -0.46 0.07 -0.13 -0.20 0.02 14 1 -0.01 0.02 0.58 -0.23 -0.21 0.00 0.18 0.44 -0.02 15 1 -0.02 -0.04 -0.42 0.19 0.30 -0.02 0.26 0.18 -0.03 16 1 0.00 0.02 0.16 0.47 -0.29 0.00 -0.55 0.23 0.04 25 26 27 A A A Frequencies -- 1159.0691 1187.8671 1206.9657 Red. masses -- 2.0217 1.1516 2.3444 Frc consts -- 1.6003 0.9574 2.0122 IR Inten -- 28.8018 5.3286 122.7663 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.05 -0.00 -0.03 0.03 -0.00 -0.02 -0.09 0.01 2 6 -0.08 0.04 -0.00 0.07 0.02 0.00 0.01 0.02 -0.00 3 6 -0.00 -0.04 0.00 -0.03 -0.04 0.00 0.07 -0.10 0.01 4 6 -0.05 0.05 0.00 -0.00 0.00 0.00 -0.06 0.07 -0.01 5 6 -0.01 -0.09 0.01 0.00 -0.04 0.01 -0.06 0.26 -0.04 6 6 0.20 -0.08 -0.00 -0.03 -0.00 0.00 -0.03 0.06 0.01 7 7 -0.02 0.00 -0.01 -0.00 0.00 0.00 0.01 -0.01 -0.00 8 8 -0.02 0.05 0.02 0.00 -0.01 -0.00 0.00 0.00 -0.00 9 8 -0.02 -0.03 -0.01 0.01 0.01 0.00 -0.00 0.00 0.00 10 6 0.00 0.02 -0.02 -0.01 0.01 -0.00 0.06 -0.08 0.03 11 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.00 12 1 -0.03 0.07 0.06 -0.01 0.05 -0.01 0.05 -0.28 0.00 13 1 -0.51 0.43 -0.08 -0.15 0.13 -0.02 -0.15 0.16 0.01 14 1 -0.08 -0.46 0.04 -0.11 -0.49 0.03 -0.03 -0.64 0.03 15 1 -0.45 -0.08 -0.01 0.66 0.23 -0.00 0.07 0.04 0.01 16 1 0.06 0.10 0.02 -0.33 0.30 -0.01 0.36 -0.44 0.00 28 29 30 A A A Frequencies -- 1296.1365 1344.7872 1357.9120 Red. masses -- 1.7487 6.1865 11.9815 Frc consts -- 1.7309 6.5918 13.0168 IR Inten -- 56.9114 50.3705 486.6607 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 0.16 -0.16 0.01 0.10 -0.06 0.01 2 6 0.00 -0.03 0.00 -0.25 -0.11 0.00 -0.08 -0.02 -0.00 3 6 -0.04 -0.02 -0.00 0.04 0.23 -0.01 0.03 0.09 -0.00 4 6 -0.03 -0.05 0.01 0.20 -0.18 0.02 0.06 -0.05 0.01 5 6 0.19 -0.04 0.01 -0.26 -0.08 0.01 -0.08 -0.04 -0.01 6 6 -0.03 0.10 -0.01 0.08 0.33 -0.02 -0.14 0.10 -0.00 7 7 0.02 -0.00 0.01 -0.09 0.04 0.03 0.64 -0.12 -0.04 8 8 0.00 -0.00 -0.00 0.05 -0.07 -0.04 -0.19 0.32 0.14 9 8 -0.02 -0.01 -0.01 0.01 0.02 0.00 -0.29 -0.24 -0.11 10 6 -0.05 0.06 -0.00 0.05 -0.04 0.00 0.01 0.01 0.00 11 8 0.01 -0.01 0.00 -0.03 0.01 -0.01 0.00 0.01 0.00 12 1 -0.02 -0.04 -0.09 0.06 0.27 0.09 -0.02 -0.15 0.01 13 1 -0.59 0.41 -0.07 -0.31 0.24 -0.05 0.08 -0.07 -0.01 14 1 0.01 0.29 -0.01 -0.03 -0.20 0.01 -0.00 -0.13 -0.00 15 1 0.21 0.04 0.01 0.46 0.14 0.00 0.13 0.06 0.00 16 1 0.37 -0.38 0.01 0.09 -0.09 0.03 -0.24 0.24 -0.05 31 32 33 A A A Frequencies -- 1430.1350 1475.7112 1503.8151 Red. masses -- 1.2844 2.1944 2.5304 Frc consts -- 1.5478 2.8156 3.3716 IR Inten -- 47.3358 81.3677 57.7047 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 -0.00 -0.02 0.12 -0.01 0.14 -0.09 0.01 2 6 0.02 0.00 0.00 -0.13 -0.02 0.00 -0.02 0.09 -0.01 3 6 0.00 -0.05 0.00 0.02 -0.14 0.01 -0.07 -0.06 0.00 4 6 -0.02 0.03 -0.00 0.08 0.05 -0.00 0.11 -0.09 0.01 5 6 -0.00 0.00 0.01 -0.13 0.01 -0.01 0.04 0.17 -0.01 6 6 0.03 0.01 -0.00 0.07 -0.09 0.00 -0.12 -0.08 0.01 7 7 0.03 0.02 0.01 -0.01 -0.08 -0.04 -0.02 -0.08 -0.04 8 8 -0.00 0.00 0.00 -0.02 0.05 0.02 -0.01 0.03 0.02 9 8 -0.02 -0.02 -0.01 0.02 0.03 0.01 0.04 0.05 0.02 10 6 0.05 -0.06 0.03 0.00 -0.02 -0.01 0.02 -0.04 0.02 11 8 -0.06 -0.02 -0.03 0.02 0.02 0.01 -0.02 -0.02 -0.01 12 1 0.21 0.93 0.09 -0.05 -0.23 0.02 0.09 0.30 0.00 13 1 0.06 -0.03 0.01 0.02 0.12 -0.01 -0.43 0.37 -0.04 14 1 0.03 0.07 -0.00 0.16 0.55 -0.04 -0.01 0.35 -0.02 15 1 0.08 0.02 0.00 0.59 0.24 -0.01 -0.19 0.05 -0.01 16 1 0.13 -0.13 0.00 0.28 -0.12 0.01 -0.39 0.36 -0.02 34 35 36 A A A Frequencies -- 1531.7540 1605.5464 1634.6055 Red. masses -- 7.1159 5.3641 6.4288 Frc consts -- 9.8369 8.1469 10.1206 IR Inten -- 477.0552 51.5533 20.5154 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.03 0.00 -0.23 0.02 -0.00 0.13 -0.26 0.02 2 6 -0.03 0.09 -0.00 0.35 0.09 -0.00 0.03 0.17 -0.01 3 6 -0.05 -0.19 0.01 -0.18 -0.05 0.00 -0.02 -0.33 0.02 4 6 0.08 0.03 -0.00 0.24 -0.10 0.01 -0.12 0.24 -0.02 5 6 -0.08 0.06 -0.01 -0.26 -0.04 -0.00 -0.02 -0.22 0.01 6 6 -0.03 -0.09 -0.01 0.12 0.10 -0.00 0.01 0.36 -0.01 7 7 0.09 0.48 0.19 0.03 -0.04 -0.01 -0.04 -0.10 -0.02 8 8 0.06 -0.20 -0.08 -0.01 0.03 0.01 0.01 0.02 0.00 9 8 -0.14 -0.18 -0.08 -0.01 -0.01 -0.00 0.02 0.03 0.01 10 6 -0.00 -0.01 -0.01 -0.02 -0.06 -0.02 0.02 0.05 0.00 11 8 0.02 0.01 0.01 0.03 0.05 0.02 -0.01 -0.01 -0.00 12 1 -0.07 -0.29 -0.01 -0.05 -0.13 0.01 -0.03 -0.11 0.02 13 1 -0.13 0.23 -0.01 -0.25 0.32 -0.03 0.33 -0.11 0.01 14 1 0.08 0.53 -0.04 -0.18 0.12 -0.01 0.12 0.42 -0.02 15 1 0.06 0.14 -0.01 -0.52 -0.22 0.00 -0.18 0.12 -0.01 16 1 -0.15 0.20 -0.03 0.05 -0.24 0.01 -0.35 0.14 -0.00 37 38 39 A A A Frequencies -- 1733.2387 3009.4499 3187.6177 Red. masses -- 9.6706 1.0862 1.0881 Frc consts -- 17.1168 5.7960 6.5141 IR Inten -- 480.9888 70.2890 1.8682 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 2 6 0.04 -0.00 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 3 6 -0.03 0.01 0.00 -0.00 -0.00 -0.00 -0.07 0.01 -0.00 4 6 0.07 -0.02 0.01 0.00 -0.00 -0.00 0.02 0.02 -0.00 5 6 -0.09 -0.01 -0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 6 6 0.02 -0.06 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 7 7 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 9 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 6 0.37 0.54 0.18 -0.07 0.02 -0.04 0.00 0.00 0.00 11 8 -0.26 -0.36 -0.14 0.00 -0.00 0.00 -0.00 -0.00 -0.00 12 1 0.18 -0.47 0.15 0.86 -0.17 0.48 0.00 -0.00 0.00 13 1 -0.04 0.09 -0.04 0.00 0.00 0.00 -0.24 -0.28 0.02 14 1 -0.02 0.04 -0.01 0.00 0.00 0.00 0.76 -0.14 0.02 15 1 -0.02 -0.02 -0.00 0.00 -0.00 0.00 -0.17 0.47 -0.03 16 1 0.04 -0.02 0.00 -0.00 0.00 -0.00 -0.06 -0.07 0.00 40 41 42 A A A Frequencies -- 3198.5158 3205.0417 3222.4992 Red. masses -- 1.0910 1.0955 1.0935 Frc consts -- 6.5761 6.6303 6.6907 IR Inten -- 2.0438 7.5383 2.4613 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.00 -0.01 -0.01 0.00 -0.06 -0.06 0.00 2 6 0.02 -0.06 0.00 -0.01 0.04 -0.00 0.01 -0.02 0.00 3 6 0.02 0.00 0.00 -0.05 0.01 -0.00 0.01 -0.00 0.00 4 6 -0.04 -0.04 0.00 -0.04 -0.05 0.00 0.00 0.00 -0.00 5 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 6 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 7 7 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 9 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 12 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 1 0.42 0.49 -0.04 0.43 0.51 -0.04 -0.03 -0.03 0.00 14 1 -0.18 0.03 -0.00 0.59 -0.11 0.01 -0.06 0.01 -0.00 15 1 -0.24 0.68 -0.05 0.13 -0.38 0.03 -0.08 0.21 -0.01 16 1 -0.10 -0.12 0.01 0.10 0.12 -0.01 0.64 0.73 -0.05 ------------------- - 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 7 and mass 14.00307 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 151.02694 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1289.287116 1460.516242 2690.499129 X 0.988936 -0.148328 0.002207 Y 0.148341 0.988904 -0.007932 Z -0.001006 0.008171 0.999966 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06718 0.05930 0.03219 Rotational constants (GHZ): 1.39980 1.23569 0.67078 Zero-point vibrational energy 293288.2 (Joules/Mol) 70.09757 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 67.36 146.97 177.28 276.92 375.57 (Kelvin) 450.02 548.57 579.49 630.60 695.39 821.73 939.53 995.17 1025.98 1091.26 1166.04 1202.24 1250.05 1303.40 1423.02 1465.36 1475.57 1523.98 1580.83 1667.64 1709.08 1736.55 1864.85 1934.85 1953.73 2057.65 2123.22 2163.65 2203.85 2310.02 2351.83 2493.74 4329.93 4586.27 4601.95 4611.34 4636.46 Zero-point correction= 0.111708 (Hartree/Particle) Thermal correction to Energy= 0.120552 Thermal correction to Enthalpy= 0.121496 Thermal correction to Gibbs Free Energy= 0.076757 Sum of electronic and zero-point Energies= -550.135348 Sum of electronic and thermal Energies= -550.126504 Sum of electronic and thermal Enthalpies= -550.125560 Sum of electronic and thermal Free Energies= -550.170299 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 75.647 32.549 94.161 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.947 Rotational 0.889 2.981 30.006 Vibrational 73.870 26.587 23.208 Vibration 1 0.595 1.979 4.948 Vibration 2 0.604 1.947 3.413 Vibration 3 0.610 1.930 3.049 Vibration 4 0.634 1.850 2.204 Vibration 5 0.669 1.744 1.655 Vibration 6 0.701 1.649 1.348 Vibration 7 0.751 1.510 1.034 Vibration 8 0.768 1.464 0.953 Vibration 9 0.798 1.387 0.832 Vibration 10 0.839 1.287 0.701 Vibration 11 0.927 1.094 0.502 Q Log10(Q) Ln(Q) Total Bot 0.494707D-35 -35.305652 -81.294268 Total V=0 0.119187D+17 16.076228 37.016883 Vib (Bot) 0.841632D-49 -49.074878 -112.999082 Vib (Bot) 1 0.441690D+01 0.645118 1.485438 Vib (Bot) 2 0.200820D+01 0.302807 0.697239 Vib (Bot) 3 0.165731D+01 0.219405 0.505198 Vib (Bot) 4 0.103890D+01 0.016575 0.038165 Vib (Bot) 5 0.743702D+00 -0.128601 -0.296114 Vib (Bot) 6 0.603570D+00 -0.219273 -0.504894 Vib (Bot) 7 0.473794D+00 -0.324410 -0.746982 Vib (Bot) 8 0.441634D+00 -0.354938 -0.817274 Vib (Bot) 9 0.394960D+00 -0.403446 -0.928970 Vib (Bot) 10 0.345052D+00 -0.462115 -1.064059 Vib (Bot) 11 0.269174D+00 -0.569967 -1.312397 Vib (V=0) 0.202769D+03 2.307003 5.312070 Vib (V=0) 1 0.494511D+01 0.694176 1.598399 Vib (V=0) 2 0.256951D+01 0.409850 0.943715 Vib (V=0) 3 0.223109D+01 0.348518 0.802492 Vib (V=0) 4 0.165296D+01 0.218263 0.502568 Vib (V=0) 5 0.139615D+01 0.144934 0.333722 Vib (V=0) 6 0.128377D+01 0.108487 0.249802 Vib (V=0) 7 0.118883D+01 0.075118 0.172966 Vib (V=0) 8 0.116711D+01 0.067113 0.154534 Vib (V=0) 9 0.113718D+01 0.055828 0.128548 Vib (V=0) 10 0.110750D+01 0.044345 0.102109 Vib (V=0) 11 0.106785D+01 0.028511 0.065648 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.729517D+08 7.863036 18.105308 Rotational 0.805731D+06 5.906190 13.599505 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030810 -0.000001925 0.000005108 2 6 -0.000031883 0.000006787 -0.000047441 3 6 0.000060145 0.000004300 0.000007329 4 6 -0.000014395 -0.000002568 0.000046729 5 6 -0.000036353 -0.000006440 -0.000094605 6 6 0.000072680 -0.000003028 0.000073241 7 7 -0.000012138 0.000002956 -0.000012038 8 8 0.000016393 0.000003620 -0.000006924 9 8 -0.000014471 -0.000005993 0.000000323 10 6 -0.000030126 -0.000000619 0.000002706 11 8 0.000029142 -0.000000808 0.000003860 12 1 -0.000001022 -0.000003240 0.000005700 13 1 -0.000004108 -0.000001522 0.000001964 14 1 -0.000001842 0.000001771 -0.000002582 15 1 0.000002208 0.000000049 0.000004321 16 1 -0.000003421 0.000006660 0.000012309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094605 RMS 0.000026738 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048698 RMS 0.000012590 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 --- 0.00183 0.00671 0.01686 0.01714 0.01768 Eigenvalues --- 0.02024 0.02179 0.02521 0.02578 0.02736 Eigenvalues --- 0.02803 0.07667 0.10911 0.11316 0.11416 Eigenvalues --- 0.12279 0.12432 0.14049 0.16988 0.18544 Eigenvalues --- 0.19270 0.19456 0.21443 0.23211 0.23546 Eigenvalues --- 0.26730 0.29240 0.31896 0.35165 0.35788 Eigenvalues --- 0.36074 0.36215 0.36599 0.38097 0.41970 Eigenvalues --- 0.44330 0.45728 0.48572 0.50558 0.53779 Eigenvalues --- 0.74606 0.81668 Angle between quadratic step and forces= 57.91 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013536 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62543 -0.00003 0.00000 -0.00010 -0.00010 2.62533 R2 2.62029 0.00002 0.00000 0.00009 0.00009 2.62038 R3 2.04169 -0.00000 0.00000 -0.00002 -0.00002 2.04167 R4 2.62885 0.00004 0.00000 0.00013 0.00013 2.62898 R5 2.04488 0.00000 0.00000 0.00000 0.00000 2.04489 R6 2.62638 -0.00003 0.00000 -0.00011 -0.00011 2.62626 R7 2.04552 -0.00000 0.00000 -0.00001 -0.00001 2.04552 R8 2.63588 0.00004 0.00000 0.00016 0.00016 2.63604 R9 2.04474 -0.00000 0.00000 -0.00001 -0.00001 2.04473 R10 2.65001 -0.00005 0.00000 -0.00019 -0.00019 2.64982 R11 2.82061 -0.00001 0.00000 -0.00004 -0.00004 2.82057 R12 2.77326 0.00002 0.00000 0.00012 0.00012 2.77338 R13 2.32422 0.00002 0.00000 0.00002 0.00002 2.32424 R14 2.31573 0.00001 0.00000 0.00001 0.00001 2.31574 R15 2.29076 0.00003 0.00000 0.00003 0.00003 2.29079 R16 2.07597 -0.00001 0.00000 -0.00002 -0.00002 2.07595 A1 2.07805 -0.00001 0.00000 -0.00007 -0.00007 2.07798 A2 2.11630 -0.00001 0.00000 -0.00003 -0.00003 2.11627 A3 2.08849 0.00002 0.00000 0.00010 0.00010 2.08859 A4 2.09464 -0.00000 0.00000 0.00000 0.00000 2.09464 A5 2.08707 0.00000 0.00000 0.00006 0.00006 2.08713 A6 2.10145 -0.00000 0.00000 -0.00006 -0.00006 2.10139 A7 2.09760 0.00000 0.00000 0.00002 0.00002 2.09762 A8 2.09547 -0.00000 0.00000 -0.00006 -0.00006 2.09540 A9 2.09010 0.00000 0.00000 0.00005 0.00005 2.09014 A10 2.11340 -0.00000 0.00000 -0.00002 -0.00002 2.11338 A11 2.10535 -0.00000 0.00000 -0.00001 -0.00001 2.10534 A12 2.06424 0.00001 0.00000 0.00003 0.00003 2.06427 A13 2.04932 -0.00001 0.00000 -0.00005 -0.00005 2.04927 A14 2.05696 -0.00001 0.00000 -0.00008 -0.00008 2.05688 A15 2.17365 0.00002 0.00000 0.00013 0.00013 2.17378 A16 2.13327 0.00002 0.00000 0.00012 0.00012 2.13339 A17 2.04611 -0.00002 0.00000 -0.00011 -0.00011 2.04600 A18 2.10254 -0.00000 0.00000 -0.00001 -0.00001 2.10254 A19 2.05530 0.00000 0.00000 0.00000 0.00000 2.05530 A20 2.06274 -0.00001 0.00000 -0.00002 -0.00002 2.06272 A21 2.16505 0.00001 0.00000 0.00001 0.00001 2.16507 A22 2.13453 0.00001 0.00000 0.00004 0.00004 2.13458 A23 2.04111 -0.00001 0.00000 -0.00002 -0.00002 2.04110 A24 2.10622 -0.00001 0.00000 -0.00003 -0.00003 2.10619 D1 -0.00479 0.00000 0.00000 0.00004 0.00004 -0.00475 D2 3.12822 0.00000 0.00000 0.00011 0.00011 3.12832 D3 -3.11808 0.00000 0.00000 0.00008 0.00008 -3.11800 D4 0.01493 0.00000 0.00000 0.00014 0.00014 0.01507 D5 0.01373 -0.00000 0.00000 -0.00002 -0.00002 0.01371 D6 -3.07415 -0.00000 0.00000 -0.00007 -0.00007 -3.07421 D7 3.12748 -0.00000 0.00000 -0.00006 -0.00006 3.12742 D8 0.03960 -0.00000 0.00000 -0.00011 -0.00011 0.03950 D9 -0.00623 -0.00000 0.00000 -0.00002 -0.00002 -0.00625 D10 -3.14058 0.00000 0.00000 -0.00000 -0.00000 -3.14058 D11 -3.13916 -0.00000 0.00000 -0.00009 -0.00009 -3.13925 D12 0.00967 -0.00000 0.00000 -0.00007 -0.00007 0.00960 D13 0.00880 0.00000 0.00000 -0.00001 -0.00001 0.00878 D14 -3.11110 -0.00000 0.00000 -0.00001 -0.00001 -3.11111 D15 -3.14002 -0.00000 0.00000 -0.00003 -0.00003 -3.14005 D16 0.02327 -0.00000 0.00000 -0.00003 -0.00003 0.02324 D17 -0.00026 -0.00000 0.00000 0.00003 0.00003 -0.00023 D18 -3.05922 -0.00000 0.00000 -0.00000 -0.00000 -3.05922 D19 3.12014 0.00000 0.00000 0.00002 0.00002 3.12016 D20 0.06118 -0.00000 0.00000 -0.00001 -0.00001 0.06117 D21 -0.01113 0.00000 0.00000 -0.00001 -0.00001 -0.01114 D22 3.07505 0.00000 0.00000 0.00003 0.00003 3.07508 D23 3.04175 0.00000 0.00000 0.00001 0.00001 3.04176 D24 -0.15525 0.00000 0.00000 0.00005 0.00005 -0.15520 D25 -0.49797 0.00000 0.00000 -0.00006 -0.00006 -0.49803 D26 2.58887 -0.00000 0.00000 -0.00015 -0.00015 2.58872 D27 2.73268 0.00000 0.00000 -0.00008 -0.00008 2.73260 D28 -0.46367 -0.00000 0.00000 -0.00017 -0.00017 -0.46383 D29 2.63814 0.00000 0.00000 0.00037 0.00037 2.63851 D30 -0.48886 0.00000 0.00000 0.00032 0.00032 -0.48854 D31 -0.45073 0.00000 0.00000 0.00032 0.00032 -0.45041 D32 2.70545 -0.00000 0.00000 0.00027 0.00027 2.70572 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000640 0.001800 YES RMS Displacement 0.000135 0.001200 YES Predicted change in Energy=-2.481408D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3866 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0804 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3911 -DE/DX = 0.0 ! ! R5 R(2,15) 1.0821 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3898 -DE/DX = 0.0 ! ! R7 R(3,14) 1.0824 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3949 -DE/DX = 0.0 ! ! R9 R(4,13) 1.082 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,10) 1.4926 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4675 -DE/DX = 0.0 ! ! R13 R(7,8) 1.2299 -DE/DX = 0.0 ! ! R14 R(7,9) 1.2254 -DE/DX = 0.0 ! ! R15 R(10,11) 1.2122 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0986 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.0635 -DE/DX = 0.0 ! ! A2 A(2,1,16) 121.2552 -DE/DX = 0.0 ! ! A3 A(6,1,16) 119.6615 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0139 -DE/DX = 0.0 ! ! A5 A(1,2,15) 119.5803 -DE/DX = 0.0 ! ! A6 A(3,2,15) 120.404 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1836 -DE/DX = 0.0 ! ! A8 A(2,3,14) 120.0614 -DE/DX = 0.0 ! ! A9 A(4,3,14) 119.7537 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.0889 -DE/DX = 0.0 ! ! A11 A(3,4,13) 120.6277 -DE/DX = 0.0 ! ! A12 A(5,4,13) 118.2722 -DE/DX = 0.0 ! ! A13 A(4,5,6) 117.4173 -DE/DX = 0.0 ! ! A14 A(4,5,10) 117.8552 -DE/DX = 0.0 ! ! A15 A(6,5,10) 124.541 -DE/DX = 0.0 ! ! A16 A(1,6,5) 122.2275 -DE/DX = 0.0 ! ! A17 A(1,6,7) 117.2336 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.4668 -DE/DX = 0.0 ! ! A19 A(6,7,8) 117.7599 -DE/DX = 0.0 ! ! A20 A(6,7,9) 118.186 -DE/DX = 0.0 ! ! A21 A(8,7,9) 124.0483 -DE/DX = 0.0 ! ! A22 A(5,10,11) 122.2998 -DE/DX = 0.0 ! ! A23 A(5,10,12) 116.9472 -DE/DX = 0.0 ! ! A24 A(11,10,12) 120.6777 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2744 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 179.2337 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -178.6527 -DE/DX = 0.0 ! ! D4 D(16,1,2,15) 0.8553 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.7866 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -176.1357 -DE/DX = 0.0 ! ! D7 D(16,1,6,5) 179.1913 -DE/DX = 0.0 ! ! D8 D(16,1,6,7) 2.2689 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.3568 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) -179.9419 -DE/DX = 0.0 ! ! D11 D(15,2,3,4) -179.8607 -DE/DX = 0.0 ! ! D12 D(15,2,3,14) 0.5541 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.504 -DE/DX = 0.0 ! ! D14 D(2,3,4,13) -178.2531 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) -179.9096 -DE/DX = 0.0 ! ! D16 D(14,3,4,13) 1.3333 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.0148 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) -175.2805 -DE/DX = 0.0 ! ! D19 D(13,4,5,6) 178.7708 -DE/DX = 0.0 ! ! D20 D(13,4,5,10) 3.5051 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.6379 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 176.1871 -DE/DX = 0.0 ! ! D23 D(10,5,6,1) 174.2797 -DE/DX = 0.0 ! ! D24 D(10,5,6,7) -8.8953 -DE/DX = 0.0 ! ! D25 D(4,5,10,11) -28.5316 -DE/DX = 0.0 ! ! D26 D(4,5,10,12) 148.3311 -DE/DX = 0.0 ! ! D27 D(6,5,10,11) 156.5713 -DE/DX = 0.0 ! ! D28 D(6,5,10,12) -26.5661 -DE/DX = 0.0 ! ! D29 D(1,6,7,8) 151.1544 -DE/DX = 0.0 ! ! D30 D(1,6,7,9) -28.0095 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) -25.8251 -DE/DX = 0.0 ! ! D32 D(5,6,7,9) 155.011 -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 0.262366D+01 0.666867D+01 0.222443D+02 x -0.149819D+01 -0.380803D+01 -0.127022D+02 y -0.522612D+00 -0.132835D+01 -0.443089D+01 z 0.208947D+01 0.531089D+01 0.177152D+02 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 0.141224D+03 0.209273D+02 0.232848D+02 aniso 0.990961D+02 0.146845D+02 0.163387D+02 xx 0.173733D+03 0.257446D+02 0.286447D+02 yx 0.108650D+02 0.161002D+01 0.179139D+01 yy 0.765088D+02 0.113374D+02 0.126146D+02 zx -0.371680D+01 -0.550772D+00 -0.612817D+00 zy 0.604706D+00 0.896082D-01 0.997026D-01 zz 0.173432D+03 0.256999D+02 0.285950D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00332428 -0.00434217 0.00258781 6 1.49838654 0.50475648 2.09509624 6 4.11207778 0.62477734 1.84002973 6 5.23008830 0.22269637 -0.50224065 6 3.77089370 -0.28646523 -2.63751470 6 1.14089081 -0.37622379 -2.32515768 7 -0.52317428 -0.74530311 -4.51276946 8 0.26136549 -0.07426033 -6.59512212 8 -2.61426794 -1.67266602 -4.15229248 6 5.11790109 -0.89678085 -5.03937518 8 7.20823035 -0.08670349 -5.51039550 1 4.17163785 -2.20748777 -6.34178582 1 7.26432840 0.26024667 -0.70576562 1 5.28359088 1.01956764 3.46971229 1 0.62053759 0.82088764 3.91471017 1 -2.03879854 -0.06611589 0.14927191 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.262366D+01 0.666867D+01 0.222443D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.262366D+01 0.666867D+01 0.222443D+02 Dipole polarizability, Alpha (dipole orientation). 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IT WAS A GAME, A VERY INTERESTING GAME ONE COULD PLAY. WHENEVER ONE SOLVED ONE OF THE LITTLE PROBLEMS, ONE COULD WRITE A PAPER ABOUT IT. IT WAS VERY EASY IN THOSE DAYS FOR ANY SECOND-RATE PHYSICIST TO DO FIRST-RATE WORK. THERE HAS NOT BEEN SUCH A GLORIOUS TIME SINCE. IT IS VERY DIFFICULT NOW FOR A FIRST-RATE PHYSICIST TO DO SECOND-RATE WORK. P.A.M. DIRAC, ON THE EARLY DAYS OF QUANTUM MECHANICS DIRECTIONS IN PHYSICS, 1978, P. 7 Job cpu time: 0 days 0 hours 58 minutes 33.6 seconds. Elapsed time: 0 days 0 hours 3 minutes 41.5 seconds. File lengths (MBytes): RWF= 202 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 16 at Tue May 12 09:07:39 2026.