Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/238674/Gau-128114.inp" -scrdir="/scratch/webmo-1704971/238674/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 128115. 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). 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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 4-Apr-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=64GB -------------------------------------------------------- #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; ----------------------------------------- C7H6O2N(-1) 4-nitrobenzyl anion C2v (H2O) ----------------------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 H 7 B7 6 A6 1 D5 0 H 7 B8 6 A7 1 D6 0 H 5 B9 6 A8 1 D7 0 H 4 B10 5 A9 6 D8 0 N 3 B11 4 A10 5 D9 0 O 12 B12 3 A11 4 D10 0 O 12 B13 3 A12 4 D11 0 H 2 B14 1 A13 6 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.36184 B2 1.42015 B3 1.42015 B4 1.36184 B5 1.45126 B6 1.36936 B7 1.08377 B8 1.08377 B9 1.08598 B10 1.08182 B11 1.3896 B12 1.26234 B13 1.26234 B14 1.08182 B15 1.08598 A1 121.00306 A2 118.2129 A3 121.00306 A4 122.58924 A5 122.69875 A6 121.29757 A7 121.29757 A8 117.93864 A9 121.00399 A10 120.89355 A11 119.51659 A12 119.51659 A13 121.00399 A14 119.47212 D1 0. D2 0. D3 0. D4 180. D5 180. D6 0. D7 180. D8 180. D9 180. D10 180. D11 0. D12 180. D13 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3618 estimate D2E/DX2 ! ! R2 R(1,6) 1.4513 estimate D2E/DX2 ! ! R3 R(1,16) 1.086 estimate D2E/DX2 ! ! R4 R(2,3) 1.4202 estimate D2E/DX2 ! ! R5 R(2,15) 1.0818 estimate D2E/DX2 ! ! R6 R(3,4) 1.4202 estimate D2E/DX2 ! ! R7 R(3,12) 1.3896 estimate D2E/DX2 ! ! R8 R(4,5) 1.3618 estimate D2E/DX2 ! ! R9 R(4,11) 1.0818 estimate D2E/DX2 ! ! R10 R(5,6) 1.4513 estimate D2E/DX2 ! ! R11 R(5,10) 1.086 estimate D2E/DX2 ! ! R12 R(6,7) 1.3694 estimate D2E/DX2 ! ! R13 R(7,8) 1.0838 estimate D2E/DX2 ! ! R14 R(7,9) 1.0838 estimate D2E/DX2 ! ! R15 R(12,13) 1.2623 estimate D2E/DX2 ! ! R16 R(12,14) 1.2623 estimate D2E/DX2 ! ! A1 A(2,1,6) 122.5892 estimate D2E/DX2 ! ! A2 A(2,1,16) 119.4721 estimate D2E/DX2 ! ! A3 A(6,1,16) 117.9386 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.0031 estimate D2E/DX2 ! ! A5 A(1,2,15) 121.004 estimate D2E/DX2 ! ! A6 A(3,2,15) 117.9929 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.2129 estimate D2E/DX2 ! ! A8 A(2,3,12) 120.8935 estimate D2E/DX2 ! ! A9 A(4,3,12) 120.8935 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.0031 estimate D2E/DX2 ! ! A11 A(3,4,11) 117.9929 estimate D2E/DX2 ! ! A12 A(5,4,11) 121.004 estimate D2E/DX2 ! ! A13 A(4,5,6) 122.5892 estimate D2E/DX2 ! ! A14 A(4,5,10) 119.4721 estimate D2E/DX2 ! ! A15 A(6,5,10) 117.9386 estimate D2E/DX2 ! ! A16 A(1,6,5) 114.6025 estimate D2E/DX2 ! ! A17 A(1,6,7) 122.6988 estimate D2E/DX2 ! ! A18 A(5,6,7) 122.6988 estimate D2E/DX2 ! ! A19 A(6,7,8) 121.2976 estimate D2E/DX2 ! ! A20 A(6,7,9) 121.2976 estimate D2E/DX2 ! ! A21 A(8,7,9) 117.4049 estimate D2E/DX2 ! ! A22 A(3,12,13) 119.5166 estimate D2E/DX2 ! ! A23 A(3,12,14) 119.5166 estimate D2E/DX2 ! ! A24 A(13,12,14) 120.9668 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,15) 180.0 estimate D2E/DX2 ! ! D3 D(16,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(16,1,2,15) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D7 D(16,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(16,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,12) 180.0 estimate D2E/DX2 ! ! D11 D(15,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(15,2,3,12) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 180.0 estimate D2E/DX2 ! ! D15 D(12,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(12,3,4,11) 0.0 estimate D2E/DX2 ! ! D17 D(2,3,12,13) 0.0 estimate D2E/DX2 ! ! D18 D(2,3,12,14) 180.0 estimate D2E/DX2 ! ! D19 D(4,3,12,13) 180.0 estimate D2E/DX2 ! ! D20 D(4,3,12,14) 0.0 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D22 D(3,4,5,10) 180.0 estimate D2E/DX2 ! ! D23 D(11,4,5,6) 180.0 estimate D2E/DX2 ! ! D24 D(11,4,5,10) 0.0 estimate D2E/DX2 ! ! D25 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D26 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D27 D(10,5,6,1) 180.0 estimate D2E/DX2 ! ! D28 D(10,5,6,7) 0.0 estimate D2E/DX2 ! ! D29 D(1,6,7,8) 180.0 estimate D2E/DX2 ! ! D30 D(1,6,7,9) 0.0 estimate D2E/DX2 ! ! D31 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D32 D(5,6,7,9) 180.0 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 1.361841 3 6 0 1.217268 0.000000 2.093338 4 6 0 2.437324 0.000000 1.366500 5 6 0 2.442530 0.000000 0.004669 6 6 0 1.222763 0.000000 -0.781666 7 6 0 1.225381 0.000000 -2.151026 8 1 0 2.152514 0.000000 -2.712254 9 1 0 0.300399 0.000000 -2.715794 10 1 0 3.390011 0.000000 -0.526013 11 1 0 3.362444 0.000000 1.927281 12 7 0 1.214612 0.000000 3.482938 13 8 0 0.114917 0.000000 4.102763 14 8 0 2.311929 0.000000 4.106962 15 1 0 -0.927258 0.000000 1.919082 16 1 0 -0.945445 0.000000 -0.534300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361841 0.000000 3 C 2.421530 1.420151 0.000000 4 C 2.794256 2.437328 1.420151 0.000000 5 C 2.442534 2.794256 2.421530 1.361841 0.000000 6 C 1.451259 2.467747 2.875010 2.467747 1.451259 7 C 2.475575 3.720456 4.244372 3.720456 2.475575 8 H 3.462606 4.607773 4.895753 4.088686 2.732357 9 H 2.732357 4.088686 4.895753 4.607773 3.462606 10 H 3.430577 3.880228 3.403206 2.118778 1.085976 11 H 3.875622 3.409656 2.151594 1.081815 2.131357 12 N 3.688650 2.444245 1.389602 2.444245 3.688650 13 O 4.104372 2.743330 2.291935 3.588970 4.712978 14 O 4.712978 3.588970 2.291935 2.743330 4.104372 15 H 2.131357 1.081815 2.151594 3.409656 3.875622 16 H 1.085976 2.118778 3.403206 3.880228 3.430577 6 7 8 9 10 6 C 0.000000 7 C 1.369362 0.000000 8 H 2.142803 1.083768 0.000000 9 H 2.142803 1.083768 1.852118 0.000000 10 H 2.182274 2.706712 2.512179 3.786930 0.000000 11 H 3.452048 4.604306 4.794707 5.561858 2.453450 12 N 4.264612 5.633974 6.265785 6.265785 4.561146 13 O 5.008490 6.351614 7.113104 6.821079 5.670256 14 O 5.008490 6.351614 6.821079 7.113104 4.756756 15 H 3.452048 4.604306 5.561858 4.794707 4.961582 16 H 2.182274 2.706712 3.786930 2.512179 4.335464 11 12 13 14 15 11 H 0.000000 12 N 2.652028 0.000000 13 O 3.908856 1.262344 0.000000 14 O 2.419626 1.262344 2.197016 0.000000 15 H 4.289710 2.652028 2.419626 3.908856 0.000000 16 H 4.961582 4.561146 4.756756 5.670256 2.453450 16 16 H 0.000000 Stoichiometry C7H6NO2(1-) Framework group C2V[C2(CCCN),SGV(C4H6O2)] Deg. of freedom 15 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.221267 -1.388912 2 6 0 0.000000 -1.218664 -0.027073 3 6 0 0.000000 -0.000000 0.702096 4 6 0 0.000000 1.218664 -0.027073 5 6 0 0.000000 1.221267 -1.388912 6 6 0 -0.000000 0.000000 -2.172914 7 6 0 -0.000000 0.000000 -3.542276 8 1 0 0.000000 0.926059 -4.105275 9 1 0 -0.000000 -0.926059 -4.105275 10 1 0 0.000000 2.167732 -1.921404 11 1 0 0.000000 2.144855 0.531939 12 7 0 0.000000 -0.000000 2.091698 13 8 0 0.000000 -1.098508 2.713624 14 8 0 0.000000 1.098508 2.713624 15 1 0 -0.000000 -2.144855 0.531939 16 1 0 -0.000000 -2.167732 -1.921404 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8721892 0.8459571 0.6942781 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 138 symmetry adapted cartesian basis functions of A1 symmetry. There are 35 symmetry adapted cartesian basis functions of A2 symmetry. There are 51 symmetry adapted cartesian basis functions of B1 symmetry. There are 102 symmetry adapted cartesian basis functions of B2 symmetry. There are 124 symmetry adapted basis functions of A1 symmetry. There are 35 symmetry adapted basis functions of A2 symmetry. There are 51 symmetry adapted basis functions of B1 symmetry. There are 96 symmetry adapted basis functions of B2 symmetry. 306 basis functions, 468 primitive gaussians, 326 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 480.4714346958 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 2.56D+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 -0.000000 -1.221267 -1.388912 2 C 2 1.9255 1.100 -0.000000 -1.218664 -0.027073 3 C 3 1.9255 1.100 -0.000000 -0.000000 0.702096 4 C 4 1.9255 1.100 0.000000 1.218664 -0.027073 5 C 5 1.9255 1.100 0.000000 1.221267 -1.388912 6 C 6 1.9255 1.100 -0.000000 0.000000 -2.172914 7 C 7 1.9255 1.100 -0.000000 0.000000 -3.542276 8 H 8 1.4430 1.100 0.000000 0.926059 -4.105275 9 H 9 1.4430 1.100 -0.000000 -0.926059 -4.105275 10 H 10 1.4430 1.100 0.000000 2.167732 -1.921404 11 H 11 1.4430 1.100 -0.000000 2.144855 0.531939 12 N 12 1.8300 1.100 0.000000 -0.000000 2.091698 13 O 13 1.7500 1.100 -0.000000 -1.098508 2.713624 14 O 14 1.7500 1.100 0.000000 1.098508 2.713624 15 H 15 1.4430 1.100 -0.000000 -2.144855 0.531939 16 H 16 1.4430 1.100 -0.000000 -2.167732 -1.921404 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 2.45D-06 NBF= 124 35 51 96 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 124 35 51 96 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. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (B1) (A2) (A1) (A2) (B2) (B1) Virtual (B1) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (A1) (A1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A2) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (A2) (A1) (B2) (B1) (B2) (B2) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (A2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (A2) (B1) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. 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= 6298803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 918. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 861 74. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 918. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1375 197. Error on total polarization charges = 0.02265 SCF Done: E(RB3LYP) = -475.728195840 A.U. after 15 cycles NFock= 15 Conv=0.90D-08 -V/T= 2.0039 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A2) (B2) (B1) Virtual (B1) (A2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (B2) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (B2) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (B2) (A2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A2) (B2) (B1) (B2) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (A2) (B1) (A1) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (A2) (B1) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.10589 -19.10587 -14.49525 -10.18938 -10.17695 Alpha occ. eigenvalues -- -10.16974 -10.16972 -10.16183 -10.16182 -10.14176 Alpha occ. eigenvalues -- -1.16570 -0.99139 -0.85829 -0.79362 -0.74511 Alpha occ. eigenvalues -- -0.71761 -0.61969 -0.59891 -0.56006 -0.52581 Alpha occ. eigenvalues -- -0.48898 -0.48664 -0.46505 -0.45154 -0.42860 Alpha occ. eigenvalues -- -0.41713 -0.37993 -0.37419 -0.36561 -0.32341 Alpha occ. eigenvalues -- -0.28750 -0.28164 -0.27819 -0.25851 -0.25687 Alpha occ. eigenvalues -- -0.16326 Alpha virt. eigenvalues -- -0.05952 -0.00356 0.00876 0.02497 0.02725 Alpha virt. eigenvalues -- 0.02751 0.04468 0.05324 0.05915 0.06434 Alpha virt. eigenvalues -- 0.07587 0.08238 0.08584 0.08634 0.09804 Alpha virt. eigenvalues -- 0.12311 0.12416 0.12778 0.13463 0.13900 Alpha virt. eigenvalues -- 0.14789 0.15262 0.16043 0.16708 0.16776 Alpha virt. eigenvalues -- 0.17941 0.18294 0.19834 0.20094 0.20184 Alpha virt. eigenvalues -- 0.20955 0.21041 0.21398 0.22326 0.22634 Alpha virt. eigenvalues -- 0.23317 0.23870 0.23989 0.24748 0.25546 Alpha virt. eigenvalues -- 0.25620 0.26311 0.28052 0.28381 0.29122 Alpha virt. eigenvalues -- 0.29716 0.30108 0.31480 0.32871 0.33737 Alpha virt. eigenvalues -- 0.36328 0.37931 0.38468 0.38479 0.41601 Alpha virt. eigenvalues -- 0.42814 0.44793 0.46743 0.49033 0.50191 Alpha virt. eigenvalues -- 0.50568 0.51056 0.52942 0.52962 0.53557 Alpha virt. eigenvalues -- 0.54259 0.56199 0.56338 0.57484 0.58002 Alpha virt. eigenvalues -- 0.60209 0.61213 0.61335 0.63403 0.64619 Alpha virt. eigenvalues -- 0.66167 0.67038 0.67298 0.69134 0.70333 Alpha virt. eigenvalues -- 0.70475 0.72542 0.72704 0.73800 0.76898 Alpha virt. eigenvalues -- 0.77137 0.78721 0.78933 0.80802 0.82423 Alpha virt. eigenvalues -- 0.84153 0.84738 0.85161 0.85997 0.86062 Alpha virt. eigenvalues -- 0.87089 0.87989 0.89017 0.91116 0.93935 Alpha virt. eigenvalues -- 0.96383 1.03368 1.03564 1.04108 1.06123 Alpha virt. eigenvalues -- 1.06141 1.06723 1.08309 1.09558 1.12883 Alpha virt. eigenvalues -- 1.15528 1.16544 1.17183 1.18258 1.18816 Alpha virt. eigenvalues -- 1.20744 1.22375 1.23049 1.24699 1.28350 Alpha virt. eigenvalues -- 1.29567 1.30533 1.31983 1.32408 1.33449 Alpha virt. eigenvalues -- 1.34296 1.36014 1.39487 1.40676 1.40946 Alpha virt. eigenvalues -- 1.44186 1.53335 1.55066 1.55216 1.55422 Alpha virt. eigenvalues -- 1.62824 1.63673 1.65032 1.67336 1.68142 Alpha virt. eigenvalues -- 1.71205 1.73807 1.75099 1.75711 1.78166 Alpha virt. eigenvalues -- 1.79010 1.82159 1.82623 1.88053 1.88144 Alpha virt. eigenvalues -- 1.92601 1.93091 1.93433 2.03084 2.03395 Alpha virt. eigenvalues -- 2.06047 2.08220 2.16654 2.20008 2.20491 Alpha virt. eigenvalues -- 2.27539 2.33075 2.37501 2.42485 2.45392 Alpha virt. eigenvalues -- 2.48943 2.54945 2.56460 2.59358 2.63163 Alpha virt. eigenvalues -- 2.64613 2.69971 2.71584 2.76267 2.77333 Alpha virt. eigenvalues -- 2.78870 2.79885 2.84487 2.85494 2.87084 Alpha virt. eigenvalues -- 2.87816 2.89306 2.90747 2.93355 3.04145 Alpha virt. eigenvalues -- 3.10151 3.10443 3.12351 3.12510 3.13551 Alpha virt. eigenvalues -- 3.17053 3.17394 3.24380 3.29986 3.31580 Alpha virt. eigenvalues -- 3.32657 3.33964 3.37219 3.38875 3.40243 Alpha virt. eigenvalues -- 3.45532 3.46366 3.48863 3.49556 3.52773 Alpha virt. eigenvalues -- 3.55551 3.57729 3.58752 3.58880 3.60614 Alpha virt. eigenvalues -- 3.61875 3.63676 3.67060 3.68534 3.70075 Alpha virt. eigenvalues -- 3.71569 3.73426 3.77267 3.78459 3.80204 Alpha virt. eigenvalues -- 3.84406 3.85650 3.92036 3.94557 3.96460 Alpha virt. eigenvalues -- 3.99028 4.08622 4.09734 4.14006 4.16935 Alpha virt. eigenvalues -- 4.21163 4.36890 4.42166 4.58138 4.70325 Alpha virt. eigenvalues -- 4.74612 4.77285 4.90497 4.91214 5.02267 Alpha virt. eigenvalues -- 5.03736 5.05534 5.09771 5.10835 5.22097 Alpha virt. eigenvalues -- 5.26469 5.53257 5.61121 6.03950 6.29659 Alpha virt. eigenvalues -- 6.77302 6.78714 6.85554 6.88597 6.95961 Alpha virt. eigenvalues -- 6.99918 7.08076 7.19664 7.31201 7.33501 Alpha virt. eigenvalues -- 23.74955 23.93730 24.06053 24.09018 24.11025 Alpha virt. eigenvalues -- 24.13433 24.25258 35.59922 49.99043 50.09868 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.264047 0.094663 -0.466120 -0.949036 0.034008 0.284994 2 C 0.094663 6.854134 0.088133 -0.480999 -0.949036 0.022617 3 C -0.466120 0.088133 7.762203 0.088133 -0.466120 -0.532881 4 C -0.949036 -0.480999 0.088133 6.854134 0.094663 0.022617 5 C 0.034008 -0.949036 -0.466120 0.094663 7.264047 0.284994 6 C 0.284994 0.022617 -0.532881 0.022617 0.284994 5.876424 7 C -0.161265 0.014270 -0.338522 0.014270 -0.161265 -0.481890 8 H 0.051310 -0.001609 0.000158 0.005372 -0.065042 -0.038183 9 H -0.065042 0.005372 0.000158 -0.001609 0.051310 -0.038183 10 H 0.022539 -0.010248 0.037219 -0.043503 0.437069 -0.105894 11 H -0.008420 0.008641 -0.121870 0.488785 -0.056773 0.035318 12 N 0.016923 -0.070926 0.246752 -0.070926 0.016923 -0.020667 13 O 0.099043 0.160731 -0.422202 0.035923 0.006540 0.029873 14 O 0.006540 0.035923 -0.422202 0.160731 0.099043 0.029873 15 H -0.056773 0.488785 -0.121870 0.008641 -0.008420 0.035318 16 H 0.437069 -0.043503 0.037219 -0.010248 0.022539 -0.105894 7 8 9 10 11 12 1 C -0.161265 0.051310 -0.065042 0.022539 -0.008420 0.016923 2 C 0.014270 -0.001609 0.005372 -0.010248 0.008641 -0.070926 3 C -0.338522 0.000158 0.000158 0.037219 -0.121870 0.246752 4 C 0.014270 0.005372 -0.001609 -0.043503 0.488785 -0.070926 5 C -0.161265 -0.065042 0.051310 0.437069 -0.056773 0.016923 6 C -0.481890 -0.038183 -0.038183 -0.105894 0.035318 -0.020667 7 C 6.730230 0.417853 0.417853 -0.002357 0.000948 -0.007079 8 H 0.417853 0.565278 -0.036445 0.004918 -0.000070 -0.000015 9 H 0.417853 -0.036445 0.565278 -0.000262 0.000026 -0.000015 10 H -0.002357 0.004918 -0.000262 0.581980 -0.008057 -0.000257 11 H 0.000948 -0.000070 0.000026 -0.008057 0.550047 -0.004336 12 N -0.007079 -0.000015 -0.000015 -0.000257 -0.004336 6.357884 13 O 0.008892 0.000000 0.000001 0.000067 -0.000385 0.305269 14 O 0.008892 0.000001 0.000000 0.000112 -0.002123 0.305269 15 H 0.000948 0.000026 -0.000070 0.000096 -0.000465 -0.004336 16 H -0.002357 -0.000262 0.004918 -0.000488 0.000096 -0.000257 13 14 15 16 1 C 0.099043 0.006540 -0.056773 0.437069 2 C 0.160731 0.035923 0.488785 -0.043503 3 C -0.422202 -0.422202 -0.121870 0.037219 4 C 0.035923 0.160731 0.008641 -0.010248 5 C 0.006540 0.099043 -0.008420 0.022539 6 C 0.029873 0.029873 0.035318 -0.105894 7 C 0.008892 0.008892 0.000948 -0.002357 8 H 0.000000 0.000001 0.000026 -0.000262 9 H 0.000001 0.000000 -0.000070 0.004918 10 H 0.000067 0.000112 0.000096 -0.000488 11 H -0.000385 -0.002123 -0.000465 0.000096 12 N 0.305269 0.305269 -0.004336 -0.000257 13 O 8.236255 -0.075139 -0.002123 0.000112 14 O -0.075139 8.236255 -0.000385 0.000067 15 H -0.002123 -0.000385 0.550047 -0.008057 16 H 0.000112 0.000067 -0.008057 0.581980 Mulliken charges: 1 1 C -0.604481 2 C -0.216949 3 C 0.631813 4 C -0.216949 5 C -0.604481 6 C 0.701564 7 C -0.459421 8 H 0.096711 9 H 0.096711 10 H 0.087067 11 H 0.118637 12 N -0.070206 13 O -0.382858 14 O -0.382858 15 H 0.118637 16 H 0.087067 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.517414 2 C -0.098313 3 C 0.631813 4 C -0.098313 5 C -0.517414 6 C 0.701564 7 C -0.266000 12 N -0.070206 13 O -0.382858 14 O -0.382858 Electronic spatial extent (au): = 1582.0535 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -6.9864 Tot= 6.9864 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.1914 YY= -63.2412 ZZ= -101.3782 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.4122 YY= 13.3624 ZZ= -24.7746 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -45.9118 XYY= -0.0000 XXY= -0.0000 XXZ= 17.7936 XZZ= -0.0000 YZZ= 0.0000 YYZ= -13.9137 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -79.3735 YYYY= -418.6221 ZZZZ= -2075.8684 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -94.7580 XXZZ= -322.7479 YYZZ= -379.8766 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 4.804714346958D+02 E-N=-2.084616302965D+03 KE= 4.738723647622D+02 Symmetry A1 KE= 3.016723282809D+02 Symmetry A2 KE= 6.962593001318D+00 Symmetry B1 KE= 1.075625837033D+01 Symmetry B2 KE= 1.544811851096D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.003276290 0.000000000 0.001794662 2 6 -0.003601838 0.000000000 -0.002764229 3 6 -0.000020964 -0.000000000 0.010967921 4 6 0.003612379 0.000000000 -0.002750440 5 6 0.003269406 0.000000000 0.001807174 6 6 0.000005793 -0.000000000 -0.003030851 7 6 -0.000007538 0.000000000 0.003943925 8 1 -0.000092252 -0.000000000 0.000460044 9 1 0.000090492 -0.000000000 0.000460393 10 1 -0.000299803 -0.000000000 0.000627441 11 1 0.000534393 -0.000000000 -0.001356185 12 7 0.000049992 -0.000000000 -0.026155005 13 8 -0.007632555 0.000000000 0.008347835 14 8 0.007600588 0.000000000 0.008376952 15 1 -0.000529205 -0.000000000 -0.001358218 16 1 0.000297402 -0.000000000 0.000628583 ------------------------------------------------------------------- Cartesian Forces: Max 0.026155005 RMS 0.004915543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010748007 RMS 0.002593838 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 --- 0.01500 0.01814 0.01824 0.01829 0.01829 Eigenvalues --- 0.01904 0.01968 0.02122 0.02142 0.02286 Eigenvalues --- 0.02306 0.02494 0.02494 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22906 0.24000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.35282 0.35282 0.35543 0.35543 Eigenvalues --- 0.35776 0.35776 0.36523 0.37244 0.41283 Eigenvalues --- 0.41683 0.47388 0.49464 0.51099 0.52577 Eigenvalues --- 0.78838 0.78838 RFO step: Lambda=-9.94439316D-04 EMin= 1.50026982D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00814306 RMS(Int)= 0.00003363 Iteration 2 RMS(Cart)= 0.00003802 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000165 ClnCor: largest displacement from symmetrization is 5.60D-10 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57351 -0.00334 0.00000 -0.00635 -0.00635 2.56716 R2 2.74248 0.00166 0.00000 0.00407 0.00408 2.74656 R3 2.05220 -0.00057 0.00000 -0.00161 -0.00161 2.05059 R4 2.68370 0.00430 0.00000 0.01036 0.01036 2.69406 R5 2.04433 -0.00025 0.00000 -0.00069 -0.00069 2.04365 R6 2.68370 0.00430 0.00000 0.01036 0.01036 2.69406 R7 2.62597 -0.00943 0.00000 -0.01986 -0.01986 2.60611 R8 2.57351 -0.00334 0.00000 -0.00635 -0.00635 2.56716 R9 2.04433 -0.00025 0.00000 -0.00069 -0.00069 2.04365 R10 2.74248 0.00166 0.00000 0.00407 0.00408 2.74656 R11 2.05220 -0.00057 0.00000 -0.00161 -0.00161 2.05059 R12 2.58772 -0.00486 0.00000 -0.00950 -0.00950 2.57822 R13 2.04802 -0.00032 0.00000 -0.00089 -0.00089 2.04713 R14 2.04802 -0.00032 0.00000 -0.00089 -0.00089 2.04713 R15 2.38548 0.01075 0.00000 0.01362 0.01362 2.39910 R16 2.38548 0.01075 0.00000 0.01362 0.01362 2.39910 A1 2.13959 -0.00096 0.00000 -0.00444 -0.00444 2.13514 A2 2.08518 0.00007 0.00000 -0.00033 -0.00033 2.08485 A3 2.05842 0.00089 0.00000 0.00478 0.00478 2.06319 A4 2.11190 -0.00094 0.00000 -0.00341 -0.00341 2.10849 A5 2.11192 -0.00100 0.00000 -0.00742 -0.00742 2.10450 A6 2.05937 0.00194 0.00000 0.01083 0.01083 2.07019 A7 2.06320 0.00108 0.00000 0.00551 0.00550 2.06871 A8 2.10999 -0.00054 0.00000 -0.00275 -0.00275 2.10724 A9 2.10999 -0.00054 0.00000 -0.00275 -0.00275 2.10724 A10 2.11190 -0.00094 0.00000 -0.00341 -0.00341 2.10849 A11 2.05937 0.00194 0.00000 0.01083 0.01083 2.07019 A12 2.11192 -0.00100 0.00000 -0.00742 -0.00742 2.10450 A13 2.13959 -0.00096 0.00000 -0.00444 -0.00444 2.13514 A14 2.08518 0.00007 0.00000 -0.00033 -0.00033 2.08485 A15 2.05842 0.00089 0.00000 0.00478 0.00478 2.06319 A16 2.00019 0.00271 0.00000 0.01020 0.01021 2.01040 A17 2.14150 -0.00135 0.00000 -0.00510 -0.00510 2.13639 A18 2.14150 -0.00135 0.00000 -0.00510 -0.00510 2.13639 A19 2.11704 -0.00024 0.00000 -0.00147 -0.00147 2.11558 A20 2.11704 -0.00024 0.00000 -0.00147 -0.00147 2.11558 A21 2.04910 0.00047 0.00000 0.00293 0.00293 2.05203 A22 2.08596 0.00280 0.00000 0.01117 0.01117 2.09712 A23 2.08596 0.00280 0.00000 0.01117 0.01117 2.09712 A24 2.11127 -0.00561 0.00000 -0.02233 -0.02233 2.08894 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.010748 0.000450 NO RMS Force 0.002594 0.000300 NO Maximum Displacement 0.026610 0.001800 NO RMS Displacement 0.008149 0.001200 NO Predicted change in Energy=-4.985267D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005808 -0.000000 0.000329 2 6 0 -0.006708 0.000000 1.358810 3 6 0 1.217275 0.000000 2.089766 4 6 0 2.444043 -0.000000 1.363494 5 6 0 2.448336 -0.000000 0.005019 6 6 0 1.222753 -0.000000 -0.776239 7 6 0 1.225361 -0.000000 -2.140571 8 1 0 2.152913 -0.000000 -2.700195 9 1 0 0.299955 -0.000000 -2.703737 10 1 0 3.394901 -0.000000 -0.525558 11 1 0 3.373351 -0.000000 1.916599 12 7 0 1.214639 0.000000 3.468857 13 8 0 0.115697 0.000000 4.104530 14 8 0 2.311143 -0.000000 4.108726 15 1 0 -0.938124 0.000000 1.908358 16 1 0 -0.950338 0.000000 -0.533863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358482 0.000000 3 C 2.421090 1.425633 0.000000 4 C 2.803567 2.450755 1.425633 0.000000 5 C 2.454148 2.803567 2.421090 1.358482 0.000000 6 C 1.453416 2.463738 2.866010 2.463738 1.453416 7 C 2.469661 3.709940 4.230344 3.709940 2.469661 8 H 3.457297 4.597769 4.880486 4.074105 2.721298 9 H 2.721298 4.074105 4.880486 4.597769 3.457297 10 H 3.441131 3.888674 3.403230 2.114864 1.085126 11 H 3.884689 3.425774 2.163019 1.081452 2.123626 12 N 3.676979 2.438029 1.379093 2.438029 3.676979 13 O 4.105999 2.748447 2.296247 3.596453 4.716693 14 O 4.716693 3.596453 2.296247 2.748447 4.105999 15 H 2.123626 1.081452 2.163019 3.425774 3.884689 16 H 1.085126 2.114864 3.403230 3.888674 3.441131 6 7 8 9 10 6 C 0.000000 7 C 1.364334 0.000000 8 H 2.137009 1.083297 0.000000 9 H 2.137009 1.083297 1.852962 0.000000 10 H 2.186566 2.704658 2.504313 3.784595 0.000000 11 H 3.446222 4.590696 4.775380 5.549168 2.442252 12 N 4.245103 5.609437 6.239997 6.239997 4.550702 13 O 5.004745 6.342920 7.103135 6.810760 5.673702 14 O 5.004745 6.342920 6.810760 7.103135 4.759319 15 H 3.446222 4.590696 5.549168 4.775380 4.969814 16 H 2.186566 2.704658 3.784595 2.504313 4.345247 11 12 13 14 15 11 H 0.000000 12 N 2.658861 0.000000 13 O 3.924201 1.269549 0.000000 14 O 2.435920 1.269549 2.195451 0.000000 15 H 4.311483 2.658861 2.435920 3.924201 0.000000 16 H 4.969814 4.550702 4.759319 5.673702 2.442252 16 16 H 0.000000 Stoichiometry C7H6NO2(1-) Framework group C2V[C2(CCCN),SGV(C4H6O2)] Deg. of freedom 15 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -1.227074 -1.388220 2 6 0 -0.000000 -1.225377 -0.029740 3 6 0 -0.000000 -0.000000 0.698875 4 6 0 0.000000 1.225377 -0.029740 5 6 0 0.000000 1.227074 -1.388220 6 6 0 0.000000 0.000000 -2.167134 7 6 0 0.000000 0.000000 -3.531469 8 1 0 0.000000 0.926481 -4.092865 9 1 0 -0.000000 -0.926481 -4.092865 10 1 0 0.000000 2.172624 -1.920606 11 1 0 0.000000 2.155742 0.521588 12 7 0 -0.000000 -0.000000 2.077969 13 8 0 -0.000000 -1.097725 2.715741 14 8 0 0.000000 1.097725 2.715741 15 1 0 -0.000000 -2.155742 0.521588 16 1 0 -0.000000 -2.172624 -1.920606 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8480493 0.8487719 0.6953886 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 138 symmetry adapted cartesian basis functions of A1 symmetry. There are 35 symmetry adapted cartesian basis functions of A2 symmetry. There are 51 symmetry adapted cartesian basis functions of B1 symmetry. There are 102 symmetry adapted cartesian basis functions of B2 symmetry. There are 124 symmetry adapted basis functions of A1 symmetry. There are 35 symmetry adapted basis functions of A2 symmetry. There are 51 symmetry adapted basis functions of B1 symmetry. There are 96 symmetry adapted basis functions of B2 symmetry. 306 basis functions, 468 primitive gaussians, 326 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 480.3450504455 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 2.56D+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 -0.000000 -1.227074 -1.388220 2 C 2 1.9255 1.100 -0.000000 -1.225377 -0.029740 3 C 3 1.9255 1.100 -0.000000 0.000000 0.698875 4 C 4 1.9255 1.100 0.000000 1.225377 -0.029740 5 C 5 1.9255 1.100 0.000000 1.227074 -1.388220 6 C 6 1.9255 1.100 0.000000 -0.000000 -2.167134 7 C 7 1.9255 1.100 0.000000 -0.000000 -3.531469 8 H 8 1.4430 1.100 0.000000 0.926481 -4.092865 9 H 9 1.4430 1.100 -0.000000 -0.926481 -4.092865 10 H 10 1.4430 1.100 0.000000 2.172624 -1.920606 11 H 11 1.4430 1.100 0.000000 2.155742 0.521588 12 N 12 1.8300 1.100 -0.000000 0.000000 2.077969 13 O 13 1.7500 1.100 -0.000000 -1.097725 2.715741 14 O 14 1.7500 1.100 0.000000 1.097725 2.715741 15 H 15 1.4430 1.100 -0.000000 -2.155742 0.521588 16 H 16 1.4430 1.100 -0.000000 -2.172624 -1.920606 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 2.50D-06 NBF= 124 35 51 96 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 124 35 51 96 Initial guess from the checkpoint file: "/scratch/webmo-1704971/238674/Gau-128115.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A2) (B2) (B1) Virtual (B1) (A2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (B2) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (B2) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (B2) (A2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A2) (B2) (B1) (B2) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (A2) (B1) (A1) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (A2) (B1) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) 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= 6281427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 913. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1130 378. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 442. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 1111 404. Error on total polarization charges = 0.02248 SCF Done: E(RB3LYP) = -475.728850222 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0039 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000720348 0.000000000 0.000975741 2 6 -0.001034704 0.000000000 -0.001451217 3 6 -0.000015427 -0.000000000 0.008071079 4 6 0.001040244 0.000000000 -0.001447251 5 6 0.000716612 0.000000000 0.000978488 6 6 0.000003045 -0.000000000 -0.001593337 7 6 -0.000001912 0.000000000 0.001000191 8 1 0.000001194 -0.000000000 -0.000044179 9 1 -0.000001025 -0.000000000 -0.000044184 10 1 -0.000247282 -0.000000000 -0.000107327 11 1 -0.000182350 -0.000000000 -0.000078861 12 7 0.000022675 -0.000000000 -0.011863174 13 8 -0.005546735 0.000000000 0.002883697 14 8 0.005535670 0.000000000 0.002904880 15 1 0.000182650 -0.000000000 -0.000078164 16 1 0.000247690 -0.000000000 -0.000106381 ------------------------------------------------------------------- Cartesian Forces: Max 0.011863174 RMS 0.002487906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006245234 RMS 0.001298776 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.54D-04 DEPred=-4.99D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 5.11D-02 DXNew= 5.0454D-01 1.5319D-01 Trust test= 1.31D+00 RLast= 5.11D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01499 0.01811 0.01824 0.01829 0.01829 Eigenvalues --- 0.01903 0.01966 0.02120 0.02139 0.02283 Eigenvalues --- 0.02302 0.02494 0.02494 0.15886 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16370 0.22000 Eigenvalues --- 0.22762 0.24243 0.25000 0.25000 0.25000 Eigenvalues --- 0.26178 0.32547 0.35282 0.35366 0.35543 Eigenvalues --- 0.35586 0.35776 0.35814 0.36507 0.37267 Eigenvalues --- 0.41694 0.43575 0.49479 0.51490 0.53371 Eigenvalues --- 0.67957 0.78838 RFO step: Lambda=-2.01852439D-04 EMin= 1.49929620D-02 Quartic linear search produced a step of 0.46206. Iteration 1 RMS(Cart)= 0.00400115 RMS(Int)= 0.00000233 Iteration 2 RMS(Cart)= 0.00000297 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 ClnCor: largest displacement from symmetrization is 8.89D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56716 -0.00053 -0.00293 0.00018 -0.00276 2.56440 R2 2.74656 0.00050 0.00188 0.00072 0.00260 2.74916 R3 2.05059 -0.00016 -0.00074 -0.00026 -0.00100 2.04959 R4 2.69406 0.00133 0.00479 0.00201 0.00679 2.70085 R5 2.04365 -0.00020 -0.00032 -0.00063 -0.00094 2.04271 R6 2.69406 0.00133 0.00479 0.00201 0.00679 2.70085 R7 2.60611 -0.00607 -0.00918 -0.01358 -0.02276 2.58335 R8 2.56716 -0.00053 -0.00293 0.00018 -0.00276 2.56440 R9 2.04365 -0.00020 -0.00032 -0.00063 -0.00094 2.04271 R10 2.74656 0.00050 0.00188 0.00072 0.00260 2.74916 R11 2.05059 -0.00016 -0.00074 -0.00026 -0.00100 2.04959 R12 2.57822 -0.00091 -0.00439 -0.00014 -0.00453 2.57368 R13 2.04713 0.00002 -0.00041 0.00033 -0.00008 2.04705 R14 2.04713 0.00002 -0.00041 0.00033 -0.00008 2.04705 R15 2.39910 0.00625 0.00629 0.00805 0.01434 2.41344 R16 2.39910 0.00625 0.00629 0.00805 0.01434 2.41344 A1 2.13514 0.00009 -0.00205 0.00147 -0.00058 2.13456 A2 2.08485 0.00018 -0.00015 0.00194 0.00179 2.08663 A3 2.06319 -0.00026 0.00221 -0.00341 -0.00120 2.06199 A4 2.10849 0.00013 -0.00158 0.00193 0.00035 2.10884 A5 2.10450 -0.00004 -0.00343 0.00166 -0.00177 2.10273 A6 2.07019 -0.00009 0.00500 -0.00358 0.00142 2.07161 A7 2.06871 -0.00051 0.00254 -0.00409 -0.00155 2.06716 A8 2.10724 0.00026 -0.00127 0.00204 0.00077 2.10801 A9 2.10724 0.00026 -0.00127 0.00204 0.00077 2.10801 A10 2.10849 0.00013 -0.00158 0.00193 0.00035 2.10884 A11 2.07019 -0.00009 0.00500 -0.00358 0.00142 2.07161 A12 2.10450 -0.00004 -0.00343 0.00166 -0.00177 2.10273 A13 2.13514 0.00009 -0.00205 0.00147 -0.00058 2.13456 A14 2.08485 0.00018 -0.00015 0.00194 0.00179 2.08663 A15 2.06319 -0.00026 0.00221 -0.00341 -0.00120 2.06199 A16 2.01040 0.00007 0.00472 -0.00270 0.00202 2.01242 A17 2.13639 -0.00004 -0.00236 0.00135 -0.00101 2.13538 A18 2.13639 -0.00004 -0.00236 0.00135 -0.00101 2.13538 A19 2.11558 0.00003 -0.00068 0.00061 -0.00006 2.11551 A20 2.11558 0.00003 -0.00068 0.00061 -0.00006 2.11551 A21 2.05203 -0.00005 0.00135 -0.00123 0.00013 2.05216 A22 2.09712 -0.00022 0.00516 -0.00422 0.00094 2.09806 A23 2.09712 -0.00022 0.00516 -0.00422 0.00094 2.09806 A24 2.08894 0.00045 -0.01032 0.00844 -0.00188 2.08706 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.006245 0.000450 NO RMS Force 0.001299 0.000300 NO Maximum Displacement 0.017194 0.001800 NO RMS Displacement 0.003999 0.001200 NO Predicted change in Energy=-1.736021D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007759 0.000000 0.001939 2 6 0 -0.009233 -0.000000 1.358960 3 6 0 1.217269 -0.000000 2.092710 4 6 0 2.446567 -0.000000 1.363654 5 6 0 2.450281 -0.000000 0.006638 6 6 0 1.222749 0.000000 -0.774124 7 6 0 1.225352 0.000000 -2.136057 8 1 0 2.152902 0.000000 -2.695601 9 1 0 0.299948 0.000000 -2.699143 10 1 0 3.395211 0.000000 -0.525770 11 1 0 3.376657 -0.000000 1.914465 12 7 0 1.214656 -0.000000 3.459758 13 8 0 0.109746 -0.000000 4.100270 14 8 0 2.317110 -0.000000 4.104489 15 1 0 -0.941422 0.000000 1.906211 16 1 0 -0.950646 0.000000 -0.534077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357022 0.000000 3 C 2.423224 1.429229 0.000000 4 C 2.806775 2.455804 1.429229 0.000000 5 C 2.458045 2.806775 2.423224 1.357022 0.000000 6 C 1.454794 2.463296 2.866839 2.463296 1.454794 7 C 2.468115 3.706662 4.228774 3.706662 2.468115 8 H 3.456180 4.595029 4.878865 4.069864 2.718552 9 H 2.718552 4.069864 4.878865 4.595029 3.456180 10 H 3.443643 3.891329 3.405857 2.114202 1.084596 11 H 3.887419 3.431157 2.166732 1.080953 2.120843 12 N 3.667534 2.431307 1.367051 2.431307 3.667534 13 O 4.100015 2.743890 2.292795 3.598583 4.715499 14 O 4.715499 3.598583 2.292795 2.743890 4.100015 15 H 2.120843 1.080953 2.166732 3.431157 3.887419 16 H 1.084596 2.114202 3.405857 3.891329 3.443643 6 7 8 9 10 6 C 0.000000 7 C 1.361935 0.000000 8 H 2.134774 1.083254 0.000000 9 H 2.134774 1.083254 1.852958 0.000000 10 H 2.186611 2.702093 2.500299 3.782089 0.000000 11 H 3.444972 4.586375 4.769725 5.545405 2.440305 12 N 4.233889 5.595825 6.226455 6.226455 4.543044 13 O 4.999849 6.335325 7.096362 6.802072 5.674022 14 O 4.999849 6.335325 6.802072 7.096362 4.754114 15 H 3.444972 4.586375 5.545405 4.769725 4.972013 16 H 2.186611 2.702093 3.782089 2.500299 4.345865 11 12 13 14 15 11 H 0.000000 12 N 2.657476 0.000000 13 O 3.930707 1.277139 0.000000 14 O 2.432868 1.277139 2.207369 0.000000 15 H 4.318087 2.657476 2.432868 3.930707 0.000000 16 H 4.972013 4.543044 4.754114 5.674022 2.440305 16 16 H 0.000000 Stoichiometry C7H6NO2(1-) Framework group C2V[C2(CCCN),SGV(C4H6O2)] Deg. of freedom 15 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -1.229022 -1.385922 2 6 0 -0.000000 -1.227902 -0.028901 3 6 0 0.000000 -0.000000 0.702503 4 6 0 0.000000 1.227902 -0.028901 5 6 0 0.000000 1.229022 -1.385922 6 6 0 -0.000000 0.000000 -2.164336 7 6 0 -0.000000 0.000000 -3.526271 8 1 0 -0.000000 0.926479 -4.087587 9 1 0 -0.000000 -0.926479 -4.087587 10 1 0 -0.000000 2.172932 -1.920135 11 1 0 0.000000 2.159043 0.520131 12 7 0 0.000000 -0.000000 2.069553 13 8 0 0.000000 -1.103684 2.712176 14 8 0 0.000000 1.103684 2.712176 15 1 0 -0.000000 -2.159043 0.520131 16 1 0 -0.000000 -2.172932 -1.920135 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8272257 0.8514588 0.6965045 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 138 symmetry adapted cartesian basis functions of A1 symmetry. There are 35 symmetry adapted cartesian basis functions of A2 symmetry. There are 51 symmetry adapted cartesian basis functions of B1 symmetry. There are 102 symmetry adapted cartesian basis functions of B2 symmetry. There are 124 symmetry adapted basis functions of A1 symmetry. There are 35 symmetry adapted basis functions of A2 symmetry. There are 51 symmetry adapted basis functions of B1 symmetry. There are 96 symmetry adapted basis functions of B2 symmetry. 306 basis functions, 468 primitive gaussians, 326 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 480.2778317990 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 2.56D+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 -0.000000 -1.229022 -1.385922 2 C 2 1.9255 1.100 -0.000000 -1.227902 -0.028901 3 C 3 1.9255 1.100 0.000000 0.000000 0.702503 4 C 4 1.9255 1.100 0.000000 1.227902 -0.028901 5 C 5 1.9255 1.100 0.000000 1.229022 -1.385922 6 C 6 1.9255 1.100 -0.000000 0.000000 -2.164336 7 C 7 1.9255 1.100 -0.000000 0.000000 -3.526271 8 H 8 1.4430 1.100 -0.000000 0.926479 -4.087587 9 H 9 1.4430 1.100 -0.000000 -0.926479 -4.087587 10 H 10 1.4430 1.100 -0.000000 2.172932 -1.920135 11 H 11 1.4430 1.100 0.000000 2.159043 0.520131 12 N 12 1.8300 1.100 0.000000 0.000000 2.069553 13 O 13 1.7500 1.100 0.000000 -1.103684 2.712176 14 O 14 1.7500 1.100 0.000000 1.103684 2.712176 15 H 15 1.4430 1.100 -0.000000 -2.159043 0.520131 16 H 16 1.4430 1.100 -0.000000 -2.172932 -1.920135 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 2.52D-06 NBF= 124 35 51 96 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 124 35 51 96 Initial guess from the checkpoint file: "/scratch/webmo-1704971/238674/Gau-128115.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (A2) (B2) (B1) Virtual (B1) (A2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (B2) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (B2) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (A2) (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A2) (B2) (B1) (B2) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (A2) (B1) (A1) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A2) (B1) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) 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= 6281427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 562. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 909 46. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 562. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1195 340. Error on total polarization charges = 0.02240 SCF Done: E(RB3LYP) = -475.729029772 A.U. after 11 cycles NFock= 11 Conv=0.84D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000473510 0.000000000 0.000362925 2 6 0.000168735 0.000000000 -0.001001958 3 6 -0.000002188 -0.000000000 0.001144833 4 6 -0.000164903 0.000000000 -0.001002596 5 6 -0.000474894 0.000000000 0.000361113 6 6 0.000000055 -0.000000000 -0.000028519 7 6 0.000000382 0.000000000 -0.000200010 8 1 0.000000268 -0.000000000 -0.000123307 9 1 0.000000203 -0.000000000 -0.000123307 10 1 0.000067185 -0.000000000 -0.000199522 11 1 -0.000175903 -0.000000000 0.000333700 12 7 0.000002374 -0.000000000 -0.001242031 13 8 -0.000372454 0.000000000 0.000791335 14 8 0.000369427 0.000000000 0.000792753 15 1 0.000174626 -0.000000000 0.000334370 16 1 -0.000066422 -0.000000000 -0.000199778 ------------------------------------------------------------------- Cartesian Forces: Max 0.001242031 RMS 0.000398023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000811116 RMS 0.000266413 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.80D-04 DEPred=-1.74D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.33D-02 DXNew= 5.0454D-01 9.9964D-02 Trust test= 1.03D+00 RLast= 3.33D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01499 0.01810 0.01824 0.01829 0.01829 Eigenvalues --- 0.01904 0.01966 0.02121 0.02138 0.02283 Eigenvalues --- 0.02302 0.02494 0.02494 0.15893 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16609 0.20820 Eigenvalues --- 0.22000 0.23195 0.25000 0.25000 0.25000 Eigenvalues --- 0.28105 0.34197 0.35282 0.35325 0.35543 Eigenvalues --- 0.35574 0.35776 0.35808 0.36787 0.37273 Eigenvalues --- 0.41694 0.44024 0.49487 0.51591 0.53388 Eigenvalues --- 0.65537 0.78838 RFO step: Lambda=-1.91303379D-05 EMin= 1.49898093D-02 Quartic linear search produced a step of 0.03344. Iteration 1 RMS(Cart)= 0.00177298 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 ClnCor: largest displacement from symmetrization is 4.54D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56440 0.00008 -0.00009 -0.00004 -0.00013 2.56427 R2 2.74916 -0.00022 0.00009 -0.00048 -0.00040 2.74876 R3 2.04959 0.00016 -0.00003 0.00041 0.00037 2.04996 R4 2.70085 0.00009 0.00023 0.00055 0.00077 2.70163 R5 2.04271 0.00002 -0.00003 0.00003 -0.00000 2.04270 R6 2.70085 0.00009 0.00023 0.00055 0.00077 2.70163 R7 2.58335 0.00034 -0.00076 0.00005 -0.00071 2.58264 R8 2.56440 0.00008 -0.00009 -0.00004 -0.00013 2.56427 R9 2.04271 0.00002 -0.00003 0.00003 -0.00000 2.04270 R10 2.74916 -0.00022 0.00009 -0.00048 -0.00040 2.74876 R11 2.04959 0.00016 -0.00003 0.00041 0.00037 2.04996 R12 2.57368 0.00045 -0.00015 0.00062 0.00047 2.57415 R13 2.04705 0.00006 -0.00000 0.00016 0.00016 2.04721 R14 2.04705 0.00006 -0.00000 0.00016 0.00016 2.04721 R15 2.41344 0.00072 0.00048 0.00140 0.00188 2.41532 R16 2.41344 0.00072 0.00048 0.00140 0.00188 2.41532 A1 2.13456 0.00023 -0.00002 0.00081 0.00079 2.13535 A2 2.08663 0.00003 0.00006 0.00047 0.00053 2.08716 A3 2.06199 -0.00026 -0.00004 -0.00128 -0.00132 2.06067 A4 2.10884 0.00040 0.00001 0.00167 0.00168 2.11052 A5 2.10273 0.00019 -0.00006 0.00139 0.00133 2.10406 A6 2.07161 -0.00058 0.00005 -0.00306 -0.00301 2.06860 A7 2.06716 -0.00081 -0.00005 -0.00325 -0.00330 2.06386 A8 2.10801 0.00041 0.00003 0.00163 0.00165 2.10966 A9 2.10801 0.00041 0.00003 0.00163 0.00165 2.10966 A10 2.10884 0.00040 0.00001 0.00167 0.00168 2.11052 A11 2.07161 -0.00058 0.00005 -0.00306 -0.00301 2.06860 A12 2.10273 0.00019 -0.00006 0.00139 0.00133 2.10406 A13 2.13456 0.00023 -0.00002 0.00081 0.00079 2.13535 A14 2.08663 0.00003 0.00006 0.00047 0.00053 2.08716 A15 2.06199 -0.00026 -0.00004 -0.00128 -0.00132 2.06067 A16 2.01242 -0.00044 0.00007 -0.00171 -0.00164 2.01078 A17 2.13538 0.00022 -0.00003 0.00085 0.00082 2.13620 A18 2.13538 0.00022 -0.00003 0.00085 0.00082 2.13620 A19 2.11551 0.00007 -0.00000 0.00042 0.00042 2.11593 A20 2.11551 0.00007 -0.00000 0.00042 0.00042 2.11593 A21 2.05216 -0.00014 0.00000 -0.00085 -0.00084 2.05132 A22 2.09806 0.00040 0.00003 0.00193 0.00196 2.10003 A23 2.09806 0.00040 0.00003 0.00193 0.00196 2.10003 A24 2.08706 -0.00080 -0.00006 -0.00386 -0.00392 2.08313 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000811 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.007385 0.001800 NO RMS Displacement 0.001773 0.001200 NO Predicted change in Energy=-9.758393D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006942 0.000000 0.001390 2 6 0 -0.008374 -0.000000 1.358343 3 6 0 1.217266 -0.000000 2.094327 4 6 0 2.445711 -0.000000 1.363034 5 6 0 2.449467 0.000000 0.006085 6 6 0 1.222752 0.000000 -0.775569 7 6 0 1.225355 0.000000 -2.137750 8 1 0 2.152741 0.000000 -2.697728 9 1 0 0.300117 0.000000 -2.701269 10 1 0 3.394303 0.000000 -0.526889 11 1 0 3.375050 -0.000000 1.915108 12 7 0 1.214654 -0.000000 3.460999 13 8 0 0.110143 -0.000000 4.104178 14 8 0 2.316698 -0.000000 4.108395 15 1 0 -0.939817 0.000000 1.906861 16 1 0 -0.949734 0.000000 -0.535193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356954 0.000000 3 C 2.424680 1.429639 0.000000 4 C 2.805278 2.454090 1.429639 0.000000 5 C 2.456414 2.805278 2.424680 1.356954 0.000000 6 C 1.454584 2.463586 2.869902 2.463586 1.454584 7 C 2.468700 3.707392 4.232085 3.707392 2.468700 8 H 3.456801 4.595883 4.882511 4.071317 2.720046 9 H 2.720046 4.071317 4.882511 4.595883 3.456801 10 H 3.442027 3.890027 3.407384 2.114625 1.084794 11 H 3.885896 3.428928 2.165214 1.080951 2.121573 12 N 3.668950 2.432480 1.366675 2.432480 3.668950 13 O 4.104458 2.748391 2.294607 3.601215 4.718771 14 O 4.718771 3.601215 2.294607 2.748391 4.104458 15 H 2.121573 1.080951 2.165214 3.428928 3.885896 16 H 1.084794 2.114625 3.407384 3.890027 3.442027 6 7 8 9 10 6 C 0.000000 7 C 1.362183 0.000000 8 H 2.135316 1.083338 0.000000 9 H 2.135316 1.083338 1.852628 0.000000 10 H 2.185744 2.701704 2.500803 3.781787 0.000000 11 H 3.445596 4.587684 4.772033 5.546724 2.442073 12 N 4.236577 5.598759 6.229762 6.229762 4.544681 13 O 5.004981 6.340770 7.101981 6.808098 5.677366 14 O 5.004981 6.340770 6.808098 7.101981 4.758897 15 H 3.445596 4.587684 5.546724 4.772033 4.970687 16 H 2.185744 2.701704 3.781787 2.500803 4.344045 11 12 13 14 15 11 H 0.000000 12 N 2.656518 0.000000 13 O 3.930858 1.278132 0.000000 14 O 2.435286 1.278132 2.206559 0.000000 15 H 4.314874 2.656518 2.435286 3.930858 0.000000 16 H 4.970687 4.544681 4.758897 5.677366 2.442073 16 16 H 0.000000 Stoichiometry C7H6NO2(1-) Framework group C2V[C2(CCCN),SGV(C4H6O2)] Deg. of freedom 15 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -1.228207 -1.387077 2 6 0 -0.000000 -1.227045 -0.030123 3 6 0 0.000000 -0.000000 0.703517 4 6 0 0.000000 1.227045 -0.030123 5 6 0 0.000000 1.228207 -1.387077 6 6 0 -0.000000 0.000000 -2.166385 7 6 0 -0.000000 0.000000 -3.528568 8 1 0 -0.000000 0.926314 -4.090318 9 1 0 -0.000000 -0.926314 -4.090318 10 1 0 0.000000 2.172022 -1.921856 11 1 0 0.000000 2.157437 0.520174 12 7 0 0.000000 -0.000000 2.070191 13 8 0 -0.000000 -1.103279 2.715480 14 8 0 0.000000 1.103279 2.715480 15 1 0 -0.000000 -2.157437 0.520174 16 1 0 -0.000000 -2.172022 -1.921856 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8315713 0.8499349 0.6956279 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 138 symmetry adapted cartesian basis functions of A1 symmetry. There are 35 symmetry adapted cartesian basis functions of A2 symmetry. There are 51 symmetry adapted cartesian basis functions of B1 symmetry. There are 102 symmetry adapted cartesian basis functions of B2 symmetry. There are 124 symmetry adapted basis functions of A1 symmetry. There are 35 symmetry adapted basis functions of A2 symmetry. There are 51 symmetry adapted basis functions of B1 symmetry. There are 96 symmetry adapted basis functions of B2 symmetry. 306 basis functions, 468 primitive gaussians, 326 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 480.1110813902 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 2.56D+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 -0.000000 -1.228207 -1.387077 2 C 2 1.9255 1.100 -0.000000 -1.227045 -0.030123 3 C 3 1.9255 1.100 0.000000 0.000000 0.703517 4 C 4 1.9255 1.100 0.000000 1.227045 -0.030123 5 C 5 1.9255 1.100 0.000000 1.228207 -1.387077 6 C 6 1.9255 1.100 -0.000000 0.000000 -2.166385 7 C 7 1.9255 1.100 -0.000000 0.000000 -3.528568 8 H 8 1.4430 1.100 -0.000000 0.926314 -4.090318 9 H 9 1.4430 1.100 -0.000000 -0.926314 -4.090318 10 H 10 1.4430 1.100 0.000000 2.172022 -1.921856 11 H 11 1.4430 1.100 0.000000 2.157437 0.520174 12 N 12 1.8300 1.100 0.000000 0.000000 2.070191 13 O 13 1.7500 1.100 0.000000 -1.103279 2.715480 14 O 14 1.7500 1.100 0.000000 1.103279 2.715480 15 H 15 1.4430 1.100 -0.000000 -2.157437 0.520174 16 H 16 1.4430 1.100 -0.000000 -2.172022 -1.921856 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 2.51D-06 NBF= 124 35 51 96 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 124 35 51 96 Initial guess from the checkpoint file: "/scratch/webmo-1704971/238674/Gau-128115.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (A2) (B2) (B1) Virtual (B1) (A2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (B2) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (A2) (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A2) (B2) (B1) (B2) (B1) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (A2) (A2) (B1) (A1) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A2) (B1) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) 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= 6281427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 1312 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 611. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1110 403. Error on total polarization charges = 0.02239 SCF Done: E(RB3LYP) = -475.729038165 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000139992 0.000000000 0.000151519 2 6 0.000020936 0.000000000 -0.000255993 3 6 -0.000000329 -0.000000000 0.000172062 4 6 -0.000019957 0.000000000 -0.000256071 5 6 -0.000140570 0.000000000 0.000150982 6 6 -0.000000038 -0.000000000 0.000020005 7 6 -0.000000052 0.000000000 0.000027379 8 1 -0.000007923 -0.000000000 -0.000023616 9 1 0.000008014 -0.000000000 -0.000023586 10 1 0.000045078 -0.000000000 -0.000005444 11 1 0.000025731 -0.000000000 0.000137509 12 7 -0.000000850 -0.000000000 0.000444783 13 8 -0.000135847 0.000000000 -0.000335922 14 8 0.000137130 0.000000000 -0.000335400 15 1 -0.000026257 -0.000000000 0.000137409 16 1 -0.000045057 -0.000000000 -0.000005616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444783 RMS 0.000125228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000577505 RMS 0.000097490 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.39D-06 DEPred=-9.76D-06 R= 8.60D-01 TightC=F SS= 1.41D+00 RLast= 9.32D-03 DXNew= 5.0454D-01 2.7946D-02 Trust test= 8.60D-01 RLast= 9.32D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01499 0.01811 0.01824 0.01829 0.01829 Eigenvalues --- 0.01905 0.01967 0.02122 0.02139 0.02283 Eigenvalues --- 0.02302 0.02494 0.02494 0.14989 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16114 0.22000 Eigenvalues --- 0.22334 0.23928 0.25000 0.25000 0.25000 Eigenvalues --- 0.27740 0.35201 0.35282 0.35450 0.35543 Eigenvalues --- 0.35550 0.35776 0.35987 0.37269 0.37922 Eigenvalues --- 0.41690 0.46301 0.49487 0.51289 0.53320 Eigenvalues --- 0.66468 0.78838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.84299010D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96449 0.03551 Iteration 1 RMS(Cart)= 0.00043065 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.72D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56427 -0.00015 0.00000 -0.00027 -0.00027 2.56400 R2 2.74876 -0.00002 0.00001 -0.00009 -0.00008 2.74869 R3 2.04996 0.00004 -0.00001 0.00014 0.00013 2.05009 R4 2.70163 -0.00007 -0.00003 -0.00008 -0.00011 2.70152 R5 2.04270 0.00009 0.00000 0.00024 0.00024 2.04294 R6 2.70163 -0.00007 -0.00003 -0.00008 -0.00011 2.70152 R7 2.58264 -0.00023 0.00003 -0.00027 -0.00024 2.58240 R8 2.56427 -0.00015 0.00000 -0.00027 -0.00027 2.56400 R9 2.04270 0.00009 0.00000 0.00024 0.00024 2.04294 R10 2.74876 -0.00002 0.00001 -0.00009 -0.00008 2.74869 R11 2.04996 0.00004 -0.00001 0.00014 0.00013 2.05009 R12 2.57415 0.00002 -0.00002 0.00006 0.00004 2.57420 R13 2.04721 0.00001 -0.00001 0.00002 0.00001 2.04723 R14 2.04721 0.00001 -0.00001 0.00002 0.00001 2.04723 R15 2.41532 -0.00005 -0.00007 0.00001 -0.00006 2.41526 R16 2.41532 -0.00005 -0.00007 0.00001 -0.00006 2.41526 A1 2.13535 0.00001 -0.00003 0.00010 0.00007 2.13542 A2 2.08716 -0.00002 -0.00002 -0.00011 -0.00013 2.08703 A3 2.06067 0.00001 0.00005 0.00001 0.00006 2.06074 A4 2.11052 -0.00002 -0.00006 0.00004 -0.00002 2.11050 A5 2.10406 0.00012 -0.00005 0.00071 0.00066 2.10472 A6 2.06860 -0.00010 0.00011 -0.00075 -0.00064 2.06796 A7 2.06386 0.00004 0.00012 -0.00012 -0.00000 2.06385 A8 2.10966 -0.00002 -0.00006 0.00006 0.00000 2.10967 A9 2.10966 -0.00002 -0.00006 0.00006 0.00000 2.10967 A10 2.11052 -0.00002 -0.00006 0.00004 -0.00002 2.11050 A11 2.06860 -0.00010 0.00011 -0.00075 -0.00064 2.06796 A12 2.10406 0.00012 -0.00005 0.00071 0.00066 2.10472 A13 2.13535 0.00001 -0.00003 0.00010 0.00007 2.13542 A14 2.08716 -0.00002 -0.00002 -0.00011 -0.00013 2.08703 A15 2.06067 0.00001 0.00005 0.00001 0.00006 2.06074 A16 2.01078 -0.00002 0.00006 -0.00016 -0.00010 2.01067 A17 2.13620 0.00001 -0.00003 0.00008 0.00005 2.13626 A18 2.13620 0.00001 -0.00003 0.00008 0.00005 2.13626 A19 2.11593 0.00002 -0.00001 0.00012 0.00010 2.11604 A20 2.11593 0.00002 -0.00001 0.00012 0.00010 2.11604 A21 2.05132 -0.00003 0.00003 -0.00023 -0.00020 2.05111 A22 2.10003 -0.00029 -0.00007 -0.00070 -0.00077 2.09926 A23 2.10003 -0.00029 -0.00007 -0.00070 -0.00077 2.09926 A24 2.08313 0.00058 0.00014 0.00139 0.00153 2.08466 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000578 0.000450 NO RMS Force 0.000097 0.000300 YES Maximum Displacement 0.001917 0.001800 NO RMS Displacement 0.000431 0.001200 YES Predicted change in Energy=-9.214998D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006867 0.000000 0.001535 2 6 0 -0.008325 -0.000000 1.358346 3 6 0 1.217266 -0.000000 2.094303 4 6 0 2.445662 -0.000000 1.363036 5 6 0 2.449391 0.000000 0.006230 6 6 0 1.222751 0.000000 -0.775465 7 6 0 1.225355 0.000000 -2.137669 8 1 0 2.152691 0.000000 -2.697745 9 1 0 0.300167 0.000000 -2.701286 10 1 0 3.394346 0.000000 -0.526672 11 1 0 3.374754 -0.000000 1.915769 12 7 0 1.214654 -0.000000 3.460847 13 8 0 0.109679 -0.000000 4.103164 14 8 0 2.317166 -0.000000 4.107383 15 1 0 -0.939524 -0.000000 1.907523 16 1 0 -0.949779 0.000000 -0.534975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356812 0.000000 3 C 2.424496 1.429583 0.000000 4 C 2.805100 2.453992 1.429583 0.000000 5 C 2.456263 2.805100 2.424496 1.356812 0.000000 6 C 1.454542 2.463473 2.869773 2.463473 1.454542 7 C 2.468717 3.707302 4.231979 3.707302 2.468717 8 H 3.456849 4.595853 4.882494 4.071337 2.720205 9 H 2.720205 4.071337 4.882494 4.595853 3.456849 10 H 3.441984 3.889919 3.407226 2.114474 1.084862 11 H 3.885827 3.428695 2.164863 1.081076 2.121942 12 N 3.668644 2.432322 1.366546 2.432322 3.668644 13 O 4.103284 2.747353 2.293964 3.600710 4.717957 14 O 4.717957 3.600710 2.293964 2.747353 4.103284 15 H 2.121942 1.081076 2.164863 3.428695 3.885827 16 H 1.084862 2.114474 3.407226 3.889919 3.441984 6 7 8 9 10 6 C 0.000000 7 C 1.362206 0.000000 8 H 2.135404 1.083346 0.000000 9 H 2.135404 1.083346 1.852527 0.000000 10 H 2.185800 2.701820 2.501053 3.781916 0.000000 11 H 3.445846 4.588058 4.772625 5.547097 2.442519 12 N 4.236320 5.598526 6.229621 6.229621 4.544377 13 O 5.003993 6.339773 7.101145 6.807116 5.676655 14 O 5.003993 6.339773 6.807116 7.101145 4.757603 15 H 3.445846 4.588058 5.547097 4.772625 4.970687 16 H 2.185800 2.701820 3.781916 2.501053 4.344133 11 12 13 14 15 11 H 0.000000 12 N 2.655805 0.000000 13 O 3.930065 1.278100 0.000000 14 O 2.433447 1.278100 2.207490 0.000000 15 H 4.314286 2.655805 2.433447 3.930065 0.000000 16 H 4.970687 4.544377 4.757603 5.676655 2.442519 16 16 H 0.000000 Stoichiometry C7H6NO2(1-) Framework group C2V[C2(CCCN),SGV(C4H6O2)] Deg. of freedom 15 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.228131 -1.386751 2 6 0 0.000000 -1.226996 -0.029940 3 6 0 0.000000 -0.000000 0.703673 4 6 0 0.000000 1.226996 -0.029940 5 6 0 0.000000 1.228131 -1.386751 6 6 0 -0.000000 0.000000 -2.166100 7 6 0 -0.000000 0.000000 -3.528306 8 1 0 -0.000000 0.926263 -4.090155 9 1 0 -0.000000 -0.926263 -4.090155 10 1 0 -0.000000 2.172066 -1.921458 11 1 0 -0.000000 2.157143 0.521015 12 7 0 0.000000 -0.000000 2.070220 13 8 0 0.000000 -1.103745 2.714647 14 8 0 0.000000 1.103745 2.714647 15 1 0 -0.000000 -2.157143 0.521015 16 1 0 -0.000000 -2.172066 -1.921458 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8308974 0.8502250 0.6957999 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 138 symmetry adapted cartesian basis functions of A1 symmetry. There are 35 symmetry adapted cartesian basis functions of A2 symmetry. There are 51 symmetry adapted cartesian basis functions of B1 symmetry. There are 102 symmetry adapted cartesian basis functions of B2 symmetry. There are 124 symmetry adapted basis functions of A1 symmetry. There are 35 symmetry adapted basis functions of A2 symmetry. There are 51 symmetry adapted basis functions of B1 symmetry. There are 96 symmetry adapted basis functions of B2 symmetry. 306 basis functions, 468 primitive gaussians, 326 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 480.1458922030 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 2.56D+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 0.000000 -1.228131 -1.386751 2 C 2 1.9255 1.100 0.000000 -1.226996 -0.029940 3 C 3 1.9255 1.100 0.000000 -0.000000 0.703673 4 C 4 1.9255 1.100 0.000000 1.226996 -0.029940 5 C 5 1.9255 1.100 0.000000 1.228131 -1.386751 6 C 6 1.9255 1.100 -0.000000 0.000000 -2.166100 7 C 7 1.9255 1.100 -0.000000 0.000000 -3.528306 8 H 8 1.4430 1.100 -0.000000 0.926263 -4.090155 9 H 9 1.4430 1.100 -0.000000 -0.926263 -4.090155 10 H 10 1.4430 1.100 -0.000000 2.172066 -1.921458 11 H 11 1.4430 1.100 -0.000000 2.157143 0.521015 12 N 12 1.8300 1.100 0.000000 0.000000 2.070220 13 O 13 1.7500 1.100 0.000000 -1.103745 2.714647 14 O 14 1.7500 1.100 0.000000 1.103745 2.714647 15 H 15 1.4430 1.100 -0.000000 -2.157143 0.521015 16 H 16 1.4430 1.100 -0.000000 -2.172066 -1.921458 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 2.51D-06 NBF= 124 35 51 96 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 124 35 51 96 Initial guess from the checkpoint file: "/scratch/webmo-1704971/238674/Gau-128115.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (A2) (B2) (B1) Virtual (B1) (A2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (B2) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (A2) (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A2) (B2) (B1) (B2) (B1) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (A2) (A2) (B1) (A1) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A2) (B1) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) 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= 6281427. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 622. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 858 150. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 541. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 1287 269. Error on total polarization charges = 0.02240 SCF Done: E(RB3LYP) = -475.729039151 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000014730 0.000000000 0.000008938 2 6 -0.000026593 0.000000000 -0.000051472 3 6 -0.000000048 -0.000000000 0.000025142 4 6 0.000026789 0.000000000 -0.000051370 5 6 -0.000014764 0.000000000 0.000008881 6 6 0.000000011 -0.000000000 -0.000005705 7 6 -0.000000036 0.000000000 0.000018585 8 1 -0.000002669 -0.000000000 -0.000007111 9 1 0.000002696 -0.000000000 -0.000007101 10 1 0.000002467 -0.000000000 -0.000001470 11 1 -0.000012070 -0.000000000 0.000029221 12 7 -0.000000159 -0.000000000 0.000082936 13 8 0.000049207 0.000000000 -0.000038537 14 8 -0.000049059 0.000000000 -0.000038725 15 1 0.000011959 -0.000000000 0.000029267 16 1 -0.000002461 -0.000000000 -0.000001480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082936 RMS 0.000022885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061908 RMS 0.000013216 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 2 3 4 5 DE= -9.86D-07 DEPred=-9.21D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 2.39D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.01499 0.01811 0.01824 0.01829 0.01829 Eigenvalues --- 0.01904 0.01967 0.02122 0.02139 0.02283 Eigenvalues --- 0.02303 0.02494 0.02494 0.13463 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16111 0.22000 Eigenvalues --- 0.22389 0.24105 0.25000 0.25000 0.25000 Eigenvalues --- 0.26795 0.35199 0.35282 0.35517 0.35543 Eigenvalues --- 0.35550 0.35776 0.36067 0.37269 0.37988 Eigenvalues --- 0.41690 0.48340 0.49486 0.51593 0.53536 Eigenvalues --- 0.66295 0.78838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-4.02869384D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15524 -0.13573 -0.01951 Iteration 1 RMS(Cart)= 0.00007798 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.75D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56400 -0.00001 -0.00004 0.00003 -0.00001 2.56399 R2 2.74869 0.00000 -0.00002 0.00002 -0.00000 2.74868 R3 2.05009 0.00000 0.00003 -0.00001 0.00001 2.05011 R4 2.70152 0.00001 -0.00000 0.00001 0.00001 2.70153 R5 2.04294 0.00000 0.00004 -0.00002 0.00002 2.04296 R6 2.70152 0.00001 -0.00000 0.00001 0.00001 2.70153 R7 2.58240 0.00001 -0.00005 0.00011 0.00006 2.58246 R8 2.56400 -0.00001 -0.00004 0.00003 -0.00001 2.56399 R9 2.04294 0.00000 0.00004 -0.00002 0.00002 2.04296 R10 2.74869 0.00000 -0.00002 0.00002 -0.00000 2.74868 R11 2.05009 0.00000 0.00003 -0.00001 0.00001 2.05011 R12 2.57420 -0.00000 0.00002 -0.00001 0.00000 2.57420 R13 2.04723 0.00000 0.00001 -0.00000 0.00000 2.04723 R14 2.04723 0.00000 0.00001 -0.00000 0.00000 2.04723 R15 2.41526 -0.00006 0.00003 -0.00014 -0.00012 2.41514 R16 2.41526 -0.00006 0.00003 -0.00014 -0.00012 2.41514 A1 2.13542 0.00000 0.00003 -0.00002 0.00001 2.13543 A2 2.08703 -0.00000 -0.00001 0.00000 -0.00001 2.08702 A3 2.06074 -0.00000 -0.00002 0.00002 0.00000 2.06074 A4 2.11050 -0.00000 0.00003 -0.00003 -0.00000 2.11050 A5 2.10472 0.00003 0.00013 0.00011 0.00023 2.10496 A6 2.06796 -0.00003 -0.00016 -0.00008 -0.00023 2.06773 A7 2.06385 -0.00000 -0.00006 0.00006 -0.00001 2.06385 A8 2.10967 0.00000 0.00003 -0.00003 0.00000 2.10967 A9 2.10967 0.00000 0.00003 -0.00003 0.00000 2.10967 A10 2.11050 -0.00000 0.00003 -0.00003 -0.00000 2.11050 A11 2.06796 -0.00003 -0.00016 -0.00008 -0.00023 2.06773 A12 2.10472 0.00003 0.00013 0.00011 0.00023 2.10496 A13 2.13542 0.00000 0.00003 -0.00002 0.00001 2.13543 A14 2.08703 -0.00000 -0.00001 0.00000 -0.00001 2.08702 A15 2.06074 -0.00000 -0.00002 0.00002 0.00000 2.06074 A16 2.01067 0.00000 -0.00005 0.00004 -0.00000 2.01067 A17 2.13626 -0.00000 0.00002 -0.00002 0.00000 2.13626 A18 2.13626 -0.00000 0.00002 -0.00002 0.00000 2.13626 A19 2.11604 0.00001 0.00002 0.00001 0.00004 2.11607 A20 2.11604 0.00001 0.00002 0.00001 0.00004 2.11607 A21 2.05111 -0.00001 -0.00005 -0.00003 -0.00007 2.05104 A22 2.09926 -0.00001 -0.00008 0.00004 -0.00004 2.09922 A23 2.09926 -0.00001 -0.00008 0.00004 -0.00004 2.09922 A24 2.08466 0.00001 0.00016 -0.00008 0.00008 2.08474 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D18 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D22 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D27 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D28 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D29 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000369 0.001800 YES RMS Displacement 0.000078 0.001200 YES Predicted change in Energy=-2.394029D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3568 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4545 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0849 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4296 -DE/DX = 0.0 ! ! R5 R(2,15) 1.0811 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4296 -DE/DX = 0.0 ! ! R7 R(3,12) 1.3665 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3568 -DE/DX = 0.0 ! ! R9 R(4,11) 1.0811 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4545 -DE/DX = 0.0 ! ! R11 R(5,10) 1.0849 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3622 -DE/DX = 0.0 ! ! R13 R(7,8) 1.0833 -DE/DX = 0.0 ! ! R14 R(7,9) 1.0833 -DE/DX = 0.0 ! ! R15 R(12,13) 1.2781 -DE/DX = -0.0001 ! ! R16 R(12,14) 1.2781 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 122.3505 -DE/DX = 0.0 ! ! A2 A(2,1,16) 119.578 -DE/DX = 0.0 ! ! A3 A(6,1,16) 118.0715 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.9229 -DE/DX = 0.0 ! ! A5 A(1,2,15) 120.5917 -DE/DX = 0.0 ! ! A6 A(3,2,15) 118.4855 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.2501 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.8749 -DE/DX = 0.0 ! ! A9 A(4,3,12) 120.8749 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9229 -DE/DX = 0.0 ! ! A11 A(3,4,11) 118.4855 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5917 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.3505 -DE/DX = 0.0 ! ! A14 A(4,5,10) 119.578 -DE/DX = 0.0 ! ! A15 A(6,5,10) 118.0715 -DE/DX = 0.0 ! ! A16 A(1,6,5) 115.2031 -DE/DX = 0.0 ! ! A17 A(1,6,7) 122.3985 -DE/DX = 0.0 ! ! A18 A(5,6,7) 122.3985 -DE/DX = 0.0 ! ! A19 A(6,7,8) 121.24 -DE/DX = 0.0 ! ! A20 A(6,7,9) 121.24 -DE/DX = 0.0 ! ! A21 A(8,7,9) 117.5201 -DE/DX = 0.0 ! ! A22 A(3,12,13) 120.2787 -DE/DX = 0.0 ! ! A23 A(3,12,14) 120.2787 -DE/DX = 0.0 ! ! A24 A(13,12,14) 119.4425 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 180.0 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(16,1,2,15) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(16,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(16,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 180.0 -DE/DX = 0.0 ! ! D11 D(15,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(15,2,3,12) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,12,13) 0.0 -DE/DX = 0.0 ! ! D18 D(2,3,12,14) 180.0 -DE/DX = 0.0 ! ! D19 D(4,3,12,13) 180.0 -DE/DX = 0.0 ! ! D20 D(4,3,12,14) 0.0 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D22 D(3,4,5,10) 180.0 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 180.0 -DE/DX = 0.0 ! ! D24 D(11,4,5,10) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D27 D(10,5,6,1) 180.0 -DE/DX = 0.0 ! ! D28 D(10,5,6,7) 0.0 -DE/DX = 0.0 ! ! D29 D(1,6,7,8) 180.0 -DE/DX = 0.0 ! ! D30 D(1,6,7,9) 0.0 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D32 D(5,6,7,9) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006867 0.000000 0.001535 2 6 0 -0.008325 -0.000000 1.358346 3 6 0 1.217266 -0.000000 2.094303 4 6 0 2.445662 -0.000000 1.363036 5 6 0 2.449391 0.000000 0.006230 6 6 0 1.222751 0.000000 -0.775465 7 6 0 1.225355 0.000000 -2.137669 8 1 0 2.152691 0.000000 -2.697745 9 1 0 0.300167 0.000000 -2.701286 10 1 0 3.394346 0.000000 -0.526672 11 1 0 3.374754 -0.000000 1.915769 12 7 0 1.214654 -0.000000 3.460847 13 8 0 0.109679 -0.000000 4.103164 14 8 0 2.317166 -0.000000 4.107383 15 1 0 -0.939524 -0.000000 1.907523 16 1 0 -0.949779 0.000000 -0.534975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356812 0.000000 3 C 2.424496 1.429583 0.000000 4 C 2.805100 2.453992 1.429583 0.000000 5 C 2.456263 2.805100 2.424496 1.356812 0.000000 6 C 1.454542 2.463473 2.869773 2.463473 1.454542 7 C 2.468717 3.707302 4.231979 3.707302 2.468717 8 H 3.456849 4.595853 4.882494 4.071337 2.720205 9 H 2.720205 4.071337 4.882494 4.595853 3.456849 10 H 3.441984 3.889919 3.407226 2.114474 1.084862 11 H 3.885827 3.428695 2.164863 1.081076 2.121942 12 N 3.668644 2.432322 1.366546 2.432322 3.668644 13 O 4.103284 2.747353 2.293964 3.600710 4.717957 14 O 4.717957 3.600710 2.293964 2.747353 4.103284 15 H 2.121942 1.081076 2.164863 3.428695 3.885827 16 H 1.084862 2.114474 3.407226 3.889919 3.441984 6 7 8 9 10 6 C 0.000000 7 C 1.362206 0.000000 8 H 2.135404 1.083346 0.000000 9 H 2.135404 1.083346 1.852527 0.000000 10 H 2.185800 2.701820 2.501053 3.781916 0.000000 11 H 3.445846 4.588058 4.772625 5.547097 2.442519 12 N 4.236320 5.598526 6.229621 6.229621 4.544377 13 O 5.003993 6.339773 7.101145 6.807116 5.676655 14 O 5.003993 6.339773 6.807116 7.101145 4.757603 15 H 3.445846 4.588058 5.547097 4.772625 4.970687 16 H 2.185800 2.701820 3.781916 2.501053 4.344133 11 12 13 14 15 11 H 0.000000 12 N 2.655805 0.000000 13 O 3.930065 1.278100 0.000000 14 O 2.433447 1.278100 2.207490 0.000000 15 H 4.314286 2.655805 2.433447 3.930065 0.000000 16 H 4.970687 4.544377 4.757603 5.676655 2.442519 16 16 H 0.000000 Stoichiometry C7H6NO2(1-) Framework group C2V[C2(CCCN),SGV(C4H6O2)] Deg. of freedom 15 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -1.228131 -1.386751 2 6 0 -0.000000 -1.226996 -0.029940 3 6 0 -0.000000 -0.000000 0.703673 4 6 0 0.000000 1.226996 -0.029940 5 6 0 0.000000 1.228131 -1.386751 6 6 0 0.000000 0.000000 -2.166100 7 6 0 0.000000 0.000000 -3.528306 8 1 0 0.000000 0.926263 -4.090155 9 1 0 -0.000000 -0.926263 -4.090155 10 1 0 0.000000 2.172066 -1.921458 11 1 0 0.000000 2.157143 0.521015 12 7 0 -0.000000 -0.000000 2.070220 13 8 0 -0.000000 -1.103745 2.714647 14 8 0 0.000000 1.103745 2.714647 15 1 0 -0.000000 -2.157143 0.521015 16 1 0 -0.000000 -2.172066 -1.921458 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8308974 0.8502250 0.6957999 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (A2) (B2) (B1) Virtual (B1) (A2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (B2) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (A2) (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A2) (B2) (B1) (B2) (B1) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (A2) (A2) (B1) (A1) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A2) (B1) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.10073 -19.10071 -14.48907 -10.19175 -10.17838 Alpha occ. eigenvalues -- -10.17108 -10.17106 -10.16368 -10.16367 -10.14507 Alpha occ. eigenvalues -- -1.15162 -0.97679 -0.85964 -0.79774 -0.74795 Alpha occ. eigenvalues -- -0.72226 -0.61993 -0.59940 -0.56161 -0.52149 Alpha occ. eigenvalues -- -0.48511 -0.48174 -0.46648 -0.44861 -0.42910 Alpha occ. eigenvalues -- -0.42011 -0.38134 -0.37565 -0.36591 -0.32472 Alpha occ. eigenvalues -- -0.28501 -0.27851 -0.27624 -0.26036 -0.25015 Alpha occ. eigenvalues -- -0.16678 Alpha virt. eigenvalues -- -0.06039 -0.00388 0.00868 0.02486 0.02702 Alpha virt. eigenvalues -- 0.02743 0.04454 0.05300 0.05904 0.06401 Alpha virt. eigenvalues -- 0.07583 0.08219 0.08567 0.08642 0.09813 Alpha virt. eigenvalues -- 0.12345 0.12408 0.12733 0.13416 0.13899 Alpha virt. eigenvalues -- 0.14768 0.15271 0.16007 0.16598 0.16818 Alpha virt. eigenvalues -- 0.17939 0.18232 0.19729 0.20098 0.20102 Alpha virt. eigenvalues -- 0.20930 0.21072 0.21372 0.22289 0.22626 Alpha virt. eigenvalues -- 0.23240 0.23783 0.24019 0.24581 0.25572 Alpha virt. eigenvalues -- 0.25606 0.26165 0.27795 0.28009 0.29158 Alpha virt. eigenvalues -- 0.29345 0.29904 0.31695 0.32845 0.33564 Alpha virt. eigenvalues -- 0.36216 0.37899 0.38500 0.38644 0.41460 Alpha virt. eigenvalues -- 0.42378 0.45132 0.46597 0.48989 0.50283 Alpha virt. eigenvalues -- 0.50505 0.50985 0.52805 0.52914 0.53482 Alpha virt. eigenvalues -- 0.54125 0.56121 0.56263 0.57043 0.57785 Alpha virt. eigenvalues -- 0.60253 0.61092 0.61235 0.63371 0.64497 Alpha virt. eigenvalues -- 0.66268 0.67090 0.67318 0.68995 0.70195 Alpha virt. eigenvalues -- 0.70206 0.72681 0.72713 0.73808 0.76548 Alpha virt. eigenvalues -- 0.77449 0.78481 0.78776 0.80546 0.82277 Alpha virt. eigenvalues -- 0.84250 0.84572 0.85052 0.85714 0.86448 Alpha virt. eigenvalues -- 0.86922 0.88172 0.88826 0.91202 0.94153 Alpha virt. eigenvalues -- 0.96284 1.03483 1.03530 1.03764 1.06036 Alpha virt. eigenvalues -- 1.06282 1.06764 1.08720 1.10140 1.12908 Alpha virt. eigenvalues -- 1.15465 1.16648 1.17554 1.18297 1.19213 Alpha virt. eigenvalues -- 1.21113 1.22589 1.22674 1.24222 1.28975 Alpha virt. eigenvalues -- 1.29343 1.30459 1.31875 1.32408 1.33723 Alpha virt. eigenvalues -- 1.34421 1.35515 1.39687 1.40958 1.41077 Alpha virt. eigenvalues -- 1.44223 1.53430 1.55118 1.55200 1.55773 Alpha virt. eigenvalues -- 1.62571 1.63230 1.64819 1.67245 1.68798 Alpha virt. eigenvalues -- 1.71627 1.73562 1.75317 1.75595 1.78137 Alpha virt. eigenvalues -- 1.78699 1.82336 1.82518 1.87065 1.87853 Alpha virt. eigenvalues -- 1.92722 1.92922 1.93651 2.02610 2.03364 Alpha virt. eigenvalues -- 2.06076 2.08350 2.16309 2.19948 2.20169 Alpha virt. eigenvalues -- 2.26339 2.33529 2.36926 2.42170 2.45441 Alpha virt. eigenvalues -- 2.48726 2.54745 2.56365 2.58141 2.62320 Alpha virt. eigenvalues -- 2.64447 2.68934 2.71089 2.75985 2.77425 Alpha virt. eigenvalues -- 2.78755 2.79666 2.84286 2.84576 2.87194 Alpha virt. eigenvalues -- 2.87450 2.89377 2.90297 2.93248 3.03886 Alpha virt. eigenvalues -- 3.09648 3.10312 3.11885 3.11919 3.14621 Alpha virt. eigenvalues -- 3.17856 3.18196 3.24414 3.29946 3.31279 Alpha virt. eigenvalues -- 3.32157 3.33402 3.37075 3.38697 3.40416 Alpha virt. eigenvalues -- 3.45541 3.46350 3.49114 3.49242 3.52521 Alpha virt. eigenvalues -- 3.56309 3.57694 3.58119 3.58783 3.60639 Alpha virt. eigenvalues -- 3.61427 3.64267 3.67275 3.68515 3.70183 Alpha virt. eigenvalues -- 3.72207 3.73324 3.76878 3.77497 3.80641 Alpha virt. eigenvalues -- 3.84305 3.86347 3.92428 3.93733 3.95845 Alpha virt. eigenvalues -- 3.98696 4.08131 4.09498 4.14249 4.15610 Alpha virt. eigenvalues -- 4.21306 4.36164 4.41024 4.58477 4.70617 Alpha virt. eigenvalues -- 4.73160 4.77893 4.91821 4.92485 5.03605 Alpha virt. eigenvalues -- 5.03636 5.05497 5.09767 5.10769 5.24803 Alpha virt. eigenvalues -- 5.25491 5.53288 5.62221 6.03911 6.25355 Alpha virt. eigenvalues -- 6.77892 6.79096 6.85689 6.88888 6.96035 Alpha virt. eigenvalues -- 7.00031 7.08341 7.19284 7.31979 7.34421 Alpha virt. eigenvalues -- 23.75686 23.93188 24.05055 24.09396 24.11646 Alpha virt. eigenvalues -- 24.12171 24.26776 35.59694 49.99113 50.09673 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.306026 0.049236 -0.481387 -0.892888 -0.022312 0.269846 2 C 0.049236 6.683979 0.168908 -0.377416 -0.892888 0.023235 3 C -0.481387 0.168908 7.616822 0.168908 -0.481387 -0.509877 4 C -0.892888 -0.377416 0.168908 6.683979 0.049236 0.023235 5 C -0.022312 -0.892888 -0.481387 0.049236 7.306026 0.269846 6 C 0.269846 0.023235 -0.509877 0.023235 0.269846 5.946284 7 C -0.126849 -0.016883 -0.332797 -0.016883 -0.126849 -0.558356 8 H 0.049384 -0.001633 0.000240 0.006238 -0.062502 -0.039898 9 H -0.062502 0.006238 0.000240 -0.001633 0.049384 -0.039898 10 H 0.021829 -0.010778 0.037017 -0.042615 0.438110 -0.104582 11 H -0.007794 0.008466 -0.117963 0.486683 -0.058209 0.035255 12 N -0.001933 -0.050774 0.227095 -0.050774 -0.001933 -0.014566 13 O 0.106396 0.129408 -0.398523 0.035398 0.014618 0.026698 14 O 0.014618 0.035398 -0.398523 0.129408 0.106396 0.026698 15 H -0.058209 0.486683 -0.117963 0.008466 -0.007794 0.035255 16 H 0.438110 -0.042615 0.037017 -0.010778 0.021829 -0.104582 7 8 9 10 11 12 1 C -0.126849 0.049384 -0.062502 0.021829 -0.007794 -0.001933 2 C -0.016883 -0.001633 0.006238 -0.010778 0.008466 -0.050774 3 C -0.332797 0.000240 0.000240 0.037017 -0.117963 0.227095 4 C -0.016883 0.006238 -0.001633 -0.042615 0.486683 -0.050774 5 C -0.126849 -0.062502 0.049384 0.438110 -0.058209 -0.001933 6 C -0.558356 -0.039898 -0.039898 -0.104582 0.035255 -0.014566 7 C 6.770046 0.417695 0.417695 -0.002802 0.000957 -0.006711 8 H 0.417695 0.562446 -0.035894 0.004951 -0.000074 -0.000016 9 H 0.417695 -0.035894 0.562446 -0.000270 0.000027 -0.000016 10 H -0.002802 0.004951 -0.000270 0.578507 -0.008192 -0.000197 11 H 0.000957 -0.000074 0.000027 -0.008192 0.547817 -0.003419 12 N -0.006711 -0.000016 -0.000016 -0.000197 -0.003419 6.402905 13 O 0.009183 0.000000 0.000001 0.000065 -0.000510 0.289968 14 O 0.009183 0.000001 0.000000 0.000088 -0.002402 0.289968 15 H 0.000957 0.000027 -0.000074 0.000094 -0.000441 -0.003419 16 H -0.002802 -0.000270 0.004951 -0.000470 0.000094 -0.000197 13 14 15 16 1 C 0.106396 0.014618 -0.058209 0.438110 2 C 0.129408 0.035398 0.486683 -0.042615 3 C -0.398523 -0.398523 -0.117963 0.037017 4 C 0.035398 0.129408 0.008466 -0.010778 5 C 0.014618 0.106396 -0.007794 0.021829 6 C 0.026698 0.026698 0.035255 -0.104582 7 C 0.009183 0.009183 0.000957 -0.002802 8 H 0.000000 0.000001 0.000027 -0.000270 9 H 0.000001 0.000000 -0.000074 0.004951 10 H 0.000065 0.000088 0.000094 -0.000470 11 H -0.000510 -0.002402 -0.000441 0.000094 12 N 0.289968 0.289968 -0.003419 -0.000197 13 O 8.275263 -0.084122 -0.002402 0.000088 14 O -0.084122 8.275263 -0.000510 0.000065 15 H -0.002402 -0.000510 0.547817 -0.008192 16 H 0.000088 0.000065 -0.008192 0.578507 Mulliken charges: 1 1 C -0.601571 2 C -0.198564 3 C 0.582173 4 C -0.198564 5 C -0.601571 6 C 0.715407 7 C -0.434783 8 H 0.099306 9 H 0.099306 10 H 0.089246 11 H 0.119706 12 N -0.075982 13 O -0.401529 14 O -0.401529 15 H 0.119706 16 H 0.089246 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.512326 2 C -0.078858 3 C 0.582173 4 C -0.078858 5 C -0.512326 6 C 0.715407 7 C -0.236172 12 N -0.075982 13 O -0.401529 14 O -0.401529 Electronic spatial extent (au): = 1578.8694 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -8.1844 Tot= 8.1844 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.0863 YY= -63.2331 ZZ= -101.3352 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.4653 YY= 13.3184 ZZ= -24.7837 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -60.1475 XYY= -0.0000 XXY= -0.0000 XXZ= 16.2681 XZZ= -0.0000 YZZ= 0.0000 YYZ= -16.0187 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -78.7095 YYYY= -421.2934 ZZZZ= -2054.2078 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -95.4183 XXZZ= -319.8719 YYZZ= -380.1718 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 4.801458922030D+02 E-N=-2.084028847017D+03 KE= 4.738448340061D+02 Symmetry A1 KE= 3.016680405065D+02 Symmetry A2 KE= 6.944739908836D+00 Symmetry B1 KE= 1.082078541328D+01 Symmetry B2 KE= 1.544112681775D+02 B after Tr= -0.000002 -0.000000 0.001158 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 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 C,6,B6,1,A5,2,D4,0 H,7,B7,6,A6,1,D5,0 H,7,B8,6,A7,1,D6,0 H,5,B9,6,A8,1,D7,0 H,4,B10,5,A9,6,D8,0 N,3,B11,4,A10,5,D9,0 O,12,B12,3,A11,4,D10,0 O,12,B13,3,A12,4,D11,0 H,2,B14,1,A13,6,D12,0 H,1,B15,2,A14,3,D13,0 Variables: B1=1.35681151 B2=1.42958307 B3=1.42958307 B4=1.35681151 B5=1.45454172 B6=1.36220592 B7=1.08334558 B8=1.08334558 B9=1.08486188 B10=1.08107598 B11=1.36654636 B12=1.2781003 B13=1.2781003 B14=1.08107598 B15=1.08486188 A1=120.92287319 A2=118.25012668 A3=120.92287319 A4=122.35051429 A5=122.39845081 A6=121.23995706 A7=121.23995706 A8=118.07146894 A9=120.59166959 A10=120.87493666 A11=120.27874784 A12=120.27874784 A13=120.59166959 A14=119.57801678 D1=0. D2=0. D3=0. D4=180. D5=180. D6=0. D7=180. D8=180. D9=180. D10=180. D11=0. D12=180. D13=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-311+G(2d,p)\C7H6N1O2(1-)\ESSELMAN\0 4-Apr-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) \\C7H6O2N(-1) 4-nitrobenzyl anion C2v (H2O)\\-1,1\C,-0.0068672172,0.,0 .001535212\C,-0.0083254284,0.,1.358345934\C,1.2172662079,0.,2.09430307 11\C,2.4456622758,0.,1.3630364531\C,2.4493908359,0.,0.0062300706\C,1.2 227514442,0.,-0.7754651593\C,1.2253551415,0.,-2.1376685891\H,2.1526908 518,0.,-2.6977454869\H,0.300167246,0.,-2.7012863756\H,3.3943462717,0., -0.5266719216\H,3.3747543922,0.,1.9157688645\N,1.2146542143,0.,3.46084 69364\O,0.1096792624,0.,4.1031636302\O,2.3171656705,0.,4.10738299\H,-0 .9395237189,0.,1.9075226114\H,-0.9497785926,0.,-0.5349752234\\Version= ES64L-G16RevC.01\State=1-A1\HF=-475.7290392\RMSD=6.370e-09\RMSF=2.289e -05\Dipole=0.0061547,0.,-3.2199941\Quadrupole=9.9017995,8.5241354,-18. 4259349,0.,0.0541454,0.\PG=C02V [C2(C1C1C1N1),SGV(C4H6O2)]\\@ The archive entry for this job was punched. One man practicing sportsmanship is far better than 50 preaching it. -- Knute K. Rockne Job cpu time: 0 days 0 hours 22 minutes 11.5 seconds. Elapsed time: 0 days 0 hours 1 minutes 26.5 seconds. File lengths (MBytes): RWF= 98 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 4 10:51:22 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/238674/Gau-128115.chk" ----------------------------------------- C7H6O2N(-1) 4-nitrobenzyl anion C2v (H2O) ----------------------------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0068672172,0.,0.001535212 C,0,-0.0083254284,0.,1.358345934 C,0,1.2172662079,0.,2.0943030711 C,0,2.4456622758,0.,1.3630364531 C,0,2.4493908359,0.,0.0062300706 C,0,1.2227514442,0.,-0.7754651593 C,0,1.2253551415,0.,-2.1376685891 H,0,2.1526908518,0.,-2.6977454869 H,0,0.300167246,0.,-2.7012863756 H,0,3.3943462717,0.,-0.5266719216 H,0,3.3747543922,0.,1.9157688645 N,0,1.2146542143,0.,3.4608469364 O,0,0.1096792624,0.,4.1031636302 O,0,2.3171656705,0.,4.10738299 H,0,-0.9395237189,0.,1.9075226114 H,0,-0.9497785926,0.,-0.5349752234 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3568 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4545 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0849 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4296 calculate D2E/DX2 analytically ! ! R5 R(2,15) 1.0811 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4296 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.3665 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3568 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.0811 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4545 calculate D2E/DX2 analytically ! ! R11 R(5,10) 1.0849 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3622 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.0833 calculate D2E/DX2 analytically ! ! R14 R(7,9) 1.0833 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.2781 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.2781 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 122.3505 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 119.578 calculate D2E/DX2 analytically ! ! A3 A(6,1,16) 118.0715 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.9229 calculate D2E/DX2 analytically ! ! A5 A(1,2,15) 120.5917 calculate D2E/DX2 analytically ! ! A6 A(3,2,15) 118.4855 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.2501 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.8749 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 120.8749 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.9229 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 118.4855 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5917 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.3505 calculate D2E/DX2 analytically ! ! A14 A(4,5,10) 119.578 calculate D2E/DX2 analytically ! ! A15 A(6,5,10) 118.0715 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 115.2031 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 122.3985 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 122.3985 calculate D2E/DX2 analytically ! ! A19 A(6,7,8) 121.24 calculate D2E/DX2 analytically ! ! A20 A(6,7,9) 121.24 calculate D2E/DX2 analytically ! ! A21 A(8,7,9) 117.5201 calculate D2E/DX2 analytically ! ! A22 A(3,12,13) 120.2787 calculate D2E/DX2 analytically ! ! A23 A(3,12,14) 120.2787 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 119.4425 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,15) 180.0 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,15) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D7 D(16,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(16,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) 180.0 calculate D2E/DX2 analytically ! ! D11 D(15,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(15,2,3,12) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 180.0 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,11) 0.0 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,13) 0.0 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,14) 180.0 calculate D2E/DX2 analytically ! ! D19 D(4,3,12,13) 180.0 calculate D2E/DX2 analytically ! ! D20 D(4,3,12,14) 0.0 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,10) 180.0 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,10) 0.0 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D27 D(10,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D28 D(10,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D29 D(1,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D30 D(1,6,7,9) 0.0 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,9) 180.0 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 -0.006867 0.000000 0.001535 2 6 0 -0.008325 -0.000000 1.358346 3 6 0 1.217266 -0.000000 2.094303 4 6 0 2.445662 -0.000000 1.363036 5 6 0 2.449391 0.000000 0.006230 6 6 0 1.222751 0.000000 -0.775465 7 6 0 1.225355 0.000000 -2.137669 8 1 0 2.152691 0.000000 -2.697745 9 1 0 0.300167 0.000000 -2.701286 10 1 0 3.394346 0.000000 -0.526672 11 1 0 3.374754 -0.000000 1.915769 12 7 0 1.214654 -0.000000 3.460847 13 8 0 0.109679 -0.000000 4.103164 14 8 0 2.317166 -0.000000 4.107383 15 1 0 -0.939524 -0.000000 1.907523 16 1 0 -0.949779 0.000000 -0.534975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356812 0.000000 3 C 2.424496 1.429583 0.000000 4 C 2.805100 2.453992 1.429583 0.000000 5 C 2.456263 2.805100 2.424496 1.356812 0.000000 6 C 1.454542 2.463473 2.869773 2.463473 1.454542 7 C 2.468717 3.707302 4.231979 3.707302 2.468717 8 H 3.456849 4.595853 4.882494 4.071337 2.720205 9 H 2.720205 4.071337 4.882494 4.595853 3.456849 10 H 3.441984 3.889919 3.407226 2.114474 1.084862 11 H 3.885827 3.428695 2.164863 1.081076 2.121942 12 N 3.668644 2.432322 1.366546 2.432322 3.668644 13 O 4.103284 2.747353 2.293964 3.600710 4.717957 14 O 4.717957 3.600710 2.293964 2.747353 4.103284 15 H 2.121942 1.081076 2.164863 3.428695 3.885827 16 H 1.084862 2.114474 3.407226 3.889919 3.441984 6 7 8 9 10 6 C 0.000000 7 C 1.362206 0.000000 8 H 2.135404 1.083346 0.000000 9 H 2.135404 1.083346 1.852527 0.000000 10 H 2.185800 2.701820 2.501053 3.781916 0.000000 11 H 3.445846 4.588058 4.772625 5.547097 2.442519 12 N 4.236320 5.598526 6.229621 6.229621 4.544377 13 O 5.003993 6.339773 7.101145 6.807116 5.676655 14 O 5.003993 6.339773 6.807116 7.101145 4.757603 15 H 3.445846 4.588058 5.547097 4.772625 4.970687 16 H 2.185800 2.701820 3.781916 2.501053 4.344133 11 12 13 14 15 11 H 0.000000 12 N 2.655805 0.000000 13 O 3.930065 1.278100 0.000000 14 O 2.433447 1.278100 2.207490 0.000000 15 H 4.314286 2.655805 2.433447 3.930065 0.000000 16 H 4.970687 4.544377 4.757603 5.676655 2.442519 16 16 H 0.000000 Stoichiometry C7H6NO2(1-) Framework group C2V[C2(CCCN),SGV(C4H6O2)] Deg. of freedom 15 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -1.228131 -1.386751 2 6 0 -0.000000 -1.226996 -0.029940 3 6 0 -0.000000 -0.000000 0.703673 4 6 0 0.000000 1.226996 -0.029940 5 6 0 0.000000 1.228131 -1.386751 6 6 0 0.000000 0.000000 -2.166100 7 6 0 0.000000 0.000000 -3.528306 8 1 0 0.000000 0.926263 -4.090155 9 1 0 -0.000000 -0.926263 -4.090155 10 1 0 0.000000 2.172066 -1.921458 11 1 0 0.000000 2.157143 0.521015 12 7 0 -0.000000 -0.000000 2.070220 13 8 0 -0.000000 -1.103745 2.714647 14 8 0 0.000000 1.103745 2.714647 15 1 0 -0.000000 -2.157143 0.521015 16 1 0 -0.000000 -2.172066 -1.921458 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8308974 0.8502250 0.6957999 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 138 symmetry adapted cartesian basis functions of A1 symmetry. There are 35 symmetry adapted cartesian basis functions of A2 symmetry. There are 51 symmetry adapted cartesian basis functions of B1 symmetry. There are 102 symmetry adapted cartesian basis functions of B2 symmetry. There are 124 symmetry adapted basis functions of A1 symmetry. There are 35 symmetry adapted basis functions of A2 symmetry. There are 51 symmetry adapted basis functions of B1 symmetry. There are 96 symmetry adapted basis functions of B2 symmetry. 306 basis functions, 468 primitive gaussians, 326 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 480.1458922030 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 2.56D+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 -0.000000 -1.228131 -1.386751 2 C 2 1.9255 1.100 -0.000000 -1.226996 -0.029940 3 C 3 1.9255 1.100 -0.000000 0.000000 0.703673 4 C 4 1.9255 1.100 0.000000 1.226996 -0.029940 5 C 5 1.9255 1.100 0.000000 1.228131 -1.386751 6 C 6 1.9255 1.100 0.000000 -0.000000 -2.166100 7 C 7 1.9255 1.100 0.000000 -0.000000 -3.528306 8 H 8 1.4430 1.100 0.000000 0.926263 -4.090155 9 H 9 1.4430 1.100 -0.000000 -0.926263 -4.090155 10 H 10 1.4430 1.100 0.000000 2.172066 -1.921458 11 H 11 1.4430 1.100 0.000000 2.157143 0.521015 12 N 12 1.8300 1.100 -0.000000 -0.000000 2.070220 13 O 13 1.7500 1.100 -0.000000 -1.103745 2.714647 14 O 14 1.7500 1.100 0.000000 1.103745 2.714647 15 H 15 1.4430 1.100 -0.000000 -2.157143 0.521015 16 H 16 1.4430 1.100 -0.000000 -2.172066 -1.921458 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 2.51D-06 NBF= 124 35 51 96 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 124 35 51 96 Initial guess from the checkpoint file: "/scratch/webmo-1704971/238674/Gau-128115.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (A2) (B2) (B1) Virtual (B1) (A2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (B2) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (A2) (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A2) (B2) (B1) (B2) (B1) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (A2) (A2) (B1) (A1) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A2) (B1) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) 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= 6281427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 400. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 858 150. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 541. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 1287 269. Error on total polarization charges = 0.02240 SCF Done: E(RB3LYP) = -475.729039151 A.U. after 1 cycles NFock= 1 Conv=0.33D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 306 NOA= 36 NOB= 36 NVA= 270 NVB= 270 **** Warning!!: The largest alpha MO coefficient is 0.18377966D+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 symmetry-blocked form, NReq=1389667413. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 33. 33 vectors produced by pass 0 Test12= 2.95D-14 3.03D-09 XBig12= 1.23D+03 3.40D+01. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 2.95D-14 3.03D-09 XBig12= 3.73D+02 4.47D+00. 33 vectors produced by pass 2 Test12= 2.95D-14 3.03D-09 XBig12= 1.03D+01 5.93D-01. 33 vectors produced by pass 3 Test12= 2.95D-14 3.03D-09 XBig12= 1.24D-01 5.00D-02. 33 vectors produced by pass 4 Test12= 2.95D-14 3.03D-09 XBig12= 9.95D-04 4.14D-03. 33 vectors produced by pass 5 Test12= 2.95D-14 3.03D-09 XBig12= 3.85D-06 2.19D-04. 27 vectors produced by pass 6 Test12= 2.95D-14 3.03D-09 XBig12= 8.68D-09 1.09D-05. 8 vectors produced by pass 7 Test12= 2.95D-14 3.03D-09 XBig12= 1.70D-11 6.03D-07. 2 vectors produced by pass 8 Test12= 2.95D-14 3.03D-09 XBig12= 3.33D-14 3.10D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 235 with 33 vectors. Isotropic polarizability for W= 0.000000 232.35 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 (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (A2) (B2) (B1) Virtual (B1) (A2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (B2) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (A2) (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A2) (B2) (B1) (B2) (B1) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (A2) (A2) (B1) (A1) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A2) (B1) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.10073 -19.10071 -14.48907 -10.19175 -10.17838 Alpha occ. eigenvalues -- -10.17108 -10.17106 -10.16368 -10.16367 -10.14507 Alpha occ. eigenvalues -- -1.15162 -0.97679 -0.85964 -0.79774 -0.74795 Alpha occ. eigenvalues -- -0.72226 -0.61993 -0.59940 -0.56161 -0.52149 Alpha occ. eigenvalues -- -0.48511 -0.48174 -0.46648 -0.44861 -0.42910 Alpha occ. eigenvalues -- -0.42011 -0.38134 -0.37565 -0.36591 -0.32472 Alpha occ. eigenvalues -- -0.28501 -0.27851 -0.27624 -0.26036 -0.25015 Alpha occ. eigenvalues -- -0.16678 Alpha virt. eigenvalues -- -0.06039 -0.00388 0.00868 0.02486 0.02702 Alpha virt. eigenvalues -- 0.02743 0.04454 0.05300 0.05904 0.06401 Alpha virt. eigenvalues -- 0.07583 0.08219 0.08567 0.08642 0.09813 Alpha virt. eigenvalues -- 0.12345 0.12408 0.12733 0.13416 0.13899 Alpha virt. eigenvalues -- 0.14768 0.15271 0.16007 0.16598 0.16818 Alpha virt. eigenvalues -- 0.17939 0.18232 0.19729 0.20098 0.20102 Alpha virt. eigenvalues -- 0.20930 0.21072 0.21372 0.22289 0.22626 Alpha virt. eigenvalues -- 0.23240 0.23783 0.24019 0.24581 0.25572 Alpha virt. eigenvalues -- 0.25606 0.26165 0.27795 0.28009 0.29158 Alpha virt. eigenvalues -- 0.29345 0.29904 0.31695 0.32845 0.33564 Alpha virt. eigenvalues -- 0.36216 0.37899 0.38500 0.38644 0.41460 Alpha virt. eigenvalues -- 0.42378 0.45132 0.46597 0.48989 0.50283 Alpha virt. eigenvalues -- 0.50505 0.50985 0.52805 0.52914 0.53482 Alpha virt. eigenvalues -- 0.54125 0.56121 0.56263 0.57043 0.57785 Alpha virt. eigenvalues -- 0.60253 0.61092 0.61235 0.63371 0.64497 Alpha virt. eigenvalues -- 0.66268 0.67090 0.67318 0.68995 0.70195 Alpha virt. eigenvalues -- 0.70206 0.72681 0.72713 0.73808 0.76548 Alpha virt. eigenvalues -- 0.77449 0.78481 0.78776 0.80546 0.82277 Alpha virt. eigenvalues -- 0.84250 0.84572 0.85052 0.85714 0.86448 Alpha virt. eigenvalues -- 0.86922 0.88172 0.88826 0.91202 0.94153 Alpha virt. eigenvalues -- 0.96284 1.03483 1.03530 1.03764 1.06036 Alpha virt. eigenvalues -- 1.06282 1.06764 1.08720 1.10140 1.12908 Alpha virt. eigenvalues -- 1.15465 1.16648 1.17554 1.18297 1.19213 Alpha virt. eigenvalues -- 1.21113 1.22589 1.22674 1.24222 1.28975 Alpha virt. eigenvalues -- 1.29343 1.30459 1.31875 1.32408 1.33723 Alpha virt. eigenvalues -- 1.34421 1.35515 1.39687 1.40958 1.41077 Alpha virt. eigenvalues -- 1.44223 1.53430 1.55118 1.55200 1.55773 Alpha virt. eigenvalues -- 1.62571 1.63230 1.64819 1.67245 1.68798 Alpha virt. eigenvalues -- 1.71627 1.73562 1.75317 1.75595 1.78137 Alpha virt. eigenvalues -- 1.78699 1.82336 1.82518 1.87065 1.87853 Alpha virt. eigenvalues -- 1.92722 1.92922 1.93651 2.02610 2.03364 Alpha virt. eigenvalues -- 2.06076 2.08350 2.16309 2.19948 2.20169 Alpha virt. eigenvalues -- 2.26339 2.33529 2.36926 2.42170 2.45441 Alpha virt. eigenvalues -- 2.48726 2.54745 2.56365 2.58141 2.62320 Alpha virt. eigenvalues -- 2.64447 2.68934 2.71089 2.75985 2.77425 Alpha virt. eigenvalues -- 2.78755 2.79666 2.84286 2.84575 2.87194 Alpha virt. eigenvalues -- 2.87450 2.89377 2.90297 2.93248 3.03886 Alpha virt. eigenvalues -- 3.09648 3.10312 3.11885 3.11919 3.14621 Alpha virt. eigenvalues -- 3.17856 3.18196 3.24414 3.29946 3.31279 Alpha virt. eigenvalues -- 3.32157 3.33402 3.37075 3.38697 3.40416 Alpha virt. eigenvalues -- 3.45541 3.46350 3.49114 3.49242 3.52521 Alpha virt. eigenvalues -- 3.56309 3.57694 3.58119 3.58783 3.60639 Alpha virt. eigenvalues -- 3.61427 3.64267 3.67275 3.68515 3.70183 Alpha virt. eigenvalues -- 3.72207 3.73324 3.76878 3.77497 3.80641 Alpha virt. eigenvalues -- 3.84305 3.86347 3.92428 3.93733 3.95845 Alpha virt. eigenvalues -- 3.98696 4.08131 4.09498 4.14249 4.15610 Alpha virt. eigenvalues -- 4.21306 4.36164 4.41024 4.58477 4.70617 Alpha virt. eigenvalues -- 4.73160 4.77893 4.91821 4.92485 5.03605 Alpha virt. eigenvalues -- 5.03636 5.05497 5.09767 5.10769 5.24803 Alpha virt. eigenvalues -- 5.25491 5.53288 5.62221 6.03911 6.25355 Alpha virt. eigenvalues -- 6.77892 6.79096 6.85689 6.88888 6.96035 Alpha virt. eigenvalues -- 7.00031 7.08341 7.19284 7.31979 7.34421 Alpha virt. eigenvalues -- 23.75686 23.93188 24.05055 24.09396 24.11646 Alpha virt. eigenvalues -- 24.12171 24.26776 35.59694 49.99113 50.09673 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.306026 0.049236 -0.481387 -0.892888 -0.022312 0.269846 2 C 0.049236 6.683980 0.168908 -0.377416 -0.892888 0.023235 3 C -0.481387 0.168908 7.616822 0.168908 -0.481387 -0.509877 4 C -0.892888 -0.377416 0.168908 6.683980 0.049236 0.023235 5 C -0.022312 -0.892888 -0.481387 0.049236 7.306026 0.269846 6 C 0.269846 0.023235 -0.509877 0.023235 0.269846 5.946285 7 C -0.126849 -0.016883 -0.332797 -0.016883 -0.126849 -0.558355 8 H 0.049385 -0.001633 0.000240 0.006238 -0.062502 -0.039898 9 H -0.062502 0.006238 0.000240 -0.001633 0.049385 -0.039898 10 H 0.021829 -0.010778 0.037017 -0.042615 0.438110 -0.104582 11 H -0.007794 0.008466 -0.117963 0.486683 -0.058209 0.035255 12 N -0.001933 -0.050774 0.227095 -0.050774 -0.001933 -0.014566 13 O 0.106396 0.129408 -0.398523 0.035398 0.014618 0.026698 14 O 0.014618 0.035398 -0.398523 0.129408 0.106396 0.026698 15 H -0.058209 0.486683 -0.117963 0.008466 -0.007794 0.035255 16 H 0.438110 -0.042615 0.037017 -0.010778 0.021829 -0.104582 7 8 9 10 11 12 1 C -0.126849 0.049385 -0.062502 0.021829 -0.007794 -0.001933 2 C -0.016883 -0.001633 0.006238 -0.010778 0.008466 -0.050774 3 C -0.332797 0.000240 0.000240 0.037017 -0.117963 0.227095 4 C -0.016883 0.006238 -0.001633 -0.042615 0.486683 -0.050774 5 C -0.126849 -0.062502 0.049385 0.438110 -0.058209 -0.001933 6 C -0.558355 -0.039898 -0.039898 -0.104582 0.035255 -0.014566 7 C 6.770045 0.417695 0.417695 -0.002802 0.000957 -0.006711 8 H 0.417695 0.562446 -0.035894 0.004951 -0.000074 -0.000016 9 H 0.417695 -0.035894 0.562446 -0.000270 0.000027 -0.000016 10 H -0.002802 0.004951 -0.000270 0.578507 -0.008192 -0.000197 11 H 0.000957 -0.000074 0.000027 -0.008192 0.547817 -0.003419 12 N -0.006711 -0.000016 -0.000016 -0.000197 -0.003419 6.402906 13 O 0.009183 0.000000 0.000001 0.000065 -0.000510 0.289968 14 O 0.009183 0.000001 0.000000 0.000088 -0.002402 0.289968 15 H 0.000957 0.000027 -0.000074 0.000094 -0.000441 -0.003419 16 H -0.002802 -0.000270 0.004951 -0.000470 0.000094 -0.000197 13 14 15 16 1 C 0.106396 0.014618 -0.058209 0.438110 2 C 0.129408 0.035398 0.486683 -0.042615 3 C -0.398523 -0.398523 -0.117963 0.037017 4 C 0.035398 0.129408 0.008466 -0.010778 5 C 0.014618 0.106396 -0.007794 0.021829 6 C 0.026698 0.026698 0.035255 -0.104582 7 C 0.009183 0.009183 0.000957 -0.002802 8 H 0.000000 0.000001 0.000027 -0.000270 9 H 0.000001 0.000000 -0.000074 0.004951 10 H 0.000065 0.000088 0.000094 -0.000470 11 H -0.000510 -0.002402 -0.000441 0.000094 12 N 0.289968 0.289968 -0.003419 -0.000197 13 O 8.275263 -0.084122 -0.002402 0.000088 14 O -0.084122 8.275263 -0.000510 0.000065 15 H -0.002402 -0.000510 0.547817 -0.008192 16 H 0.000088 0.000065 -0.008192 0.578507 Mulliken charges: 1 1 C -0.601571 2 C -0.198564 3 C 0.582173 4 C -0.198564 5 C -0.601571 6 C 0.715406 7 C -0.434783 8 H 0.099306 9 H 0.099306 10 H 0.089246 11 H 0.119706 12 N -0.075983 13 O -0.401529 14 O -0.401529 15 H 0.119706 16 H 0.089246 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.512325 2 C -0.078858 3 C 0.582173 4 C -0.078858 5 C -0.512325 6 C 0.715406 7 C -0.236171 12 N -0.075983 13 O -0.401529 14 O -0.401529 APT charges: 1 1 C -0.308843 2 C 0.425376 3 C -1.298925 4 C 0.425376 5 C -0.308843 6 C 0.574578 7 C -0.770451 8 H 0.015178 9 H 0.015178 10 H 0.020560 11 H 0.087541 12 N 3.131131 13 O -1.557979 14 O -1.557979 15 H 0.087541 16 H 0.020560 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.288283 2 C 0.512917 3 C -1.298925 4 C 0.512917 5 C -0.288283 6 C 0.574578 7 C -0.740094 12 N 3.131131 13 O -1.557979 14 O -1.557979 Electronic spatial extent (au): = 1578.8694 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -8.1844 Tot= 8.1844 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.0863 YY= -63.2331 ZZ= -101.3352 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.4653 YY= 13.3184 ZZ= -24.7836 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -60.1476 XYY= -0.0000 XXY= -0.0000 XXZ= 16.2681 XZZ= -0.0000 YZZ= 0.0000 YYZ= -16.0187 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -78.7095 YYYY= -421.2934 ZZZZ= -2054.2075 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -95.4183 XXZZ= -319.8719 YYZZ= -380.1718 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 4.801458922030D+02 E-N=-2.084028850924D+03 KE= 4.738448351439D+02 Symmetry A1 KE= 3.016680408387D+02 Symmetry A2 KE= 6.944739998718D+00 Symmetry B1 KE= 1.082078603029D+01 Symmetry B2 KE= 1.544112682762D+02 Exact polarizability: 89.347 0.000 144.838 0.000 -0.000 462.871 Approx polarizability: 98.907 0.000 168.718 0.000 0.000 616.401 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -44.2705 -22.4206 -16.3493 -0.0009 -0.0008 -0.0000 Low frequencies --- 83.7626 87.4405 217.7271 Diagonal vibrational polarizability: 39.9836985 15.3095224 136.1525304 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 B1 A2 B2 Frequencies -- 83.5963 86.2973 217.6882 Red. masses -- 4.8172 7.0940 6.1450 Frc consts -- 0.0198 0.0311 0.1716 IR Inten -- 5.8182 0.0000 5.2603 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.00 -0.00 -0.20 -0.00 0.00 0.00 -0.05 -0.09 2 6 -0.21 0.00 -0.00 -0.15 -0.00 0.00 0.00 -0.18 -0.07 3 6 -0.16 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.21 0.00 4 6 -0.21 0.00 -0.00 0.15 -0.00 0.00 -0.00 -0.18 0.07 5 6 -0.14 -0.00 -0.00 0.20 0.00 0.00 -0.00 -0.05 0.09 6 6 0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 -0.00 7 6 0.34 0.00 -0.00 0.00 0.00 -0.00 0.00 0.26 -0.00 8 1 0.47 0.00 -0.00 0.15 0.00 -0.00 0.00 0.39 0.20 9 1 0.47 0.00 -0.00 -0.15 -0.00 -0.00 0.00 0.39 -0.20 10 1 -0.16 -0.00 -0.00 0.40 0.00 0.00 0.00 -0.01 0.17 11 1 -0.29 0.00 -0.00 0.31 -0.00 0.00 -0.00 -0.24 0.16 12 7 0.05 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.00 13 8 0.16 -0.00 0.00 0.39 0.00 -0.00 -0.00 0.15 0.27 14 8 0.16 0.00 0.00 -0.39 -0.00 -0.00 0.00 0.15 -0.27 15 1 -0.29 -0.00 0.00 -0.31 0.00 0.00 -0.00 -0.24 -0.16 16 1 -0.16 -0.00 -0.00 -0.40 -0.00 0.00 0.00 -0.01 -0.17 4 5 6 B1 A1 B2 Frequencies -- 242.4815 370.4058 370.5733 Red. masses -- 4.9658 8.8113 2.6603 Frc consts -- 0.1720 0.7123 0.2152 IR Inten -- 3.2879 3.1821 0.5402 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.00 -0.00 0.00 0.09 -0.15 0.00 -0.14 0.05 2 6 0.13 -0.00 -0.00 -0.00 0.09 -0.10 0.00 0.02 0.06 3 6 0.35 -0.00 0.00 -0.00 0.00 0.12 -0.00 0.06 -0.00 4 6 0.13 -0.00 0.00 0.00 -0.09 -0.10 0.00 0.02 -0.06 5 6 -0.23 0.00 -0.00 -0.00 -0.09 -0.15 -0.00 -0.14 -0.05 6 6 -0.16 0.00 -0.00 0.00 -0.00 -0.32 -0.00 -0.16 0.00 7 6 0.18 -0.00 -0.00 -0.00 0.00 -0.36 -0.00 0.21 0.00 8 1 0.34 -0.00 -0.00 -0.00 -0.00 -0.36 0.00 0.44 0.37 9 1 0.34 -0.00 0.00 0.00 0.00 -0.36 0.00 0.44 -0.37 10 1 -0.43 0.00 -0.00 -0.00 -0.03 -0.04 0.00 -0.20 -0.15 11 1 0.15 -0.00 0.00 0.00 -0.00 -0.24 0.00 0.08 -0.16 12 7 0.08 -0.00 0.00 0.00 0.00 0.24 -0.00 0.05 -0.00 13 8 -0.10 0.00 0.00 0.00 0.05 0.33 -0.00 0.00 -0.09 14 8 -0.10 0.00 0.00 -0.00 -0.05 0.33 -0.00 0.00 0.09 15 1 0.15 0.00 -0.00 -0.00 0.00 -0.24 0.00 0.08 0.16 16 1 -0.43 0.00 -0.00 0.00 0.03 -0.04 0.00 -0.20 0.15 7 8 9 A2 B1 B2 Frequencies -- 425.8991 431.6325 543.3391 Red. masses -- 2.7785 2.3409 6.9526 Frc consts -- 0.2969 0.2570 1.2093 IR Inten -- 0.0000 42.0169 15.8155 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 0.00 -0.00 0.02 -0.00 0.00 -0.00 0.02 0.11 2 6 0.21 0.00 -0.00 -0.10 -0.00 0.00 -0.00 0.23 0.09 3 6 -0.00 -0.00 0.00 0.19 -0.00 0.00 0.00 0.15 0.00 4 6 -0.21 -0.00 -0.00 -0.10 -0.00 -0.00 -0.00 0.23 -0.09 5 6 0.19 -0.00 -0.00 0.02 -0.00 -0.00 -0.00 0.02 -0.11 6 6 -0.00 -0.00 -0.00 0.23 -0.00 0.00 -0.00 -0.07 0.00 7 6 0.00 0.00 -0.00 -0.06 0.00 0.00 0.00 0.02 -0.00 8 1 0.33 0.00 -0.00 -0.25 0.00 0.00 0.00 0.10 0.13 9 1 -0.33 -0.00 -0.00 -0.25 0.00 -0.00 0.00 0.10 -0.13 10 1 0.29 -0.00 0.00 -0.35 -0.00 -0.00 0.00 -0.07 -0.27 11 1 -0.47 -0.00 -0.00 -0.51 0.00 -0.00 -0.00 0.33 -0.25 12 7 -0.00 0.00 0.00 0.07 0.00 -0.00 0.00 -0.24 -0.00 13 8 -0.02 0.00 0.00 -0.03 -0.00 -0.00 -0.00 -0.15 0.30 14 8 0.02 -0.00 0.00 -0.03 0.00 0.00 -0.00 -0.15 -0.30 15 1 0.47 0.00 -0.00 -0.51 -0.00 0.00 0.00 0.33 0.25 16 1 -0.29 0.00 0.00 -0.35 -0.00 0.00 0.00 -0.07 0.27 10 11 12 A1 B2 A2 Frequencies -- 630.0943 633.7469 645.4540 Red. masses -- 7.2199 7.0783 1.0674 Frc consts -- 1.6889 1.6750 0.2620 IR Inten -- 121.3312 0.8820 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.19 -0.15 -0.00 0.19 0.29 0.03 -0.00 -0.00 2 6 0.00 -0.17 -0.17 0.00 -0.21 0.30 -0.04 -0.00 -0.00 3 6 -0.00 0.00 -0.20 -0.00 -0.13 -0.00 0.00 -0.00 -0.00 4 6 -0.00 0.17 -0.17 -0.00 -0.21 -0.30 0.04 0.00 -0.00 5 6 0.00 0.19 -0.15 -0.00 0.19 -0.29 -0.03 0.00 -0.00 6 6 -0.00 -0.00 0.18 -0.00 0.14 0.00 0.00 0.00 0.00 7 6 -0.00 -0.00 0.26 0.00 0.08 0.00 0.00 0.00 0.00 8 1 -0.00 0.00 0.28 -0.00 0.12 0.06 0.65 0.00 0.00 9 1 0.00 -0.00 0.28 -0.00 0.12 -0.06 -0.65 -0.00 0.00 10 1 0.00 0.05 -0.38 0.00 0.26 -0.18 -0.27 0.00 -0.00 11 1 0.00 0.11 -0.07 0.00 -0.28 -0.19 -0.08 0.00 0.00 12 7 0.00 -0.00 -0.08 0.00 0.00 -0.00 -0.00 0.00 -0.00 13 8 -0.00 0.17 0.20 -0.00 -0.02 -0.01 0.00 0.00 0.00 14 8 -0.00 -0.17 0.20 -0.00 -0.02 0.01 -0.00 -0.00 0.00 15 1 -0.00 -0.11 -0.07 0.00 -0.28 0.19 0.08 -0.00 0.00 16 1 -0.00 -0.05 -0.38 -0.00 0.26 0.18 0.27 -0.00 -0.00 13 14 15 B1 B1 B1 Frequencies -- 684.3458 737.0303 771.2698 Red. masses -- 3.8381 3.4993 1.6317 Frc consts -- 1.0590 1.1199 0.5719 IR Inten -- 56.0645 1.0319 40.5295 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.00 -0.00 -0.09 -0.00 -0.00 0.00 0.00 -0.00 2 6 -0.17 0.00 0.00 0.05 -0.00 -0.00 0.05 0.00 -0.00 3 6 0.09 0.00 0.00 -0.23 0.00 0.00 -0.11 -0.00 0.00 4 6 -0.17 -0.00 0.00 0.05 0.00 0.00 0.05 -0.00 -0.00 5 6 0.11 -0.00 0.00 -0.09 0.00 -0.00 0.00 -0.00 -0.00 6 6 -0.20 0.00 -0.00 0.14 -0.00 -0.00 0.08 0.00 0.00 7 6 -0.03 0.00 -0.00 0.10 -0.00 0.00 -0.15 0.00 0.00 8 1 0.32 -0.00 -0.00 -0.56 -0.00 0.00 0.61 -0.00 0.00 9 1 0.32 -0.00 0.00 -0.56 -0.00 0.00 0.61 0.00 0.00 10 1 0.53 -0.00 0.00 -0.05 -0.00 -0.00 -0.30 -0.00 -0.00 11 1 -0.00 0.00 -0.00 0.28 0.00 -0.00 -0.07 0.00 -0.00 12 7 0.30 0.00 0.00 0.30 -0.00 0.00 0.08 0.00 0.00 13 8 -0.09 -0.00 -0.00 -0.08 -0.00 -0.00 -0.02 -0.00 -0.00 14 8 -0.09 0.00 -0.00 -0.08 0.00 -0.00 -0.02 0.00 -0.00 15 1 -0.00 -0.00 0.00 0.28 -0.00 -0.00 -0.07 -0.00 -0.00 16 1 0.53 0.00 -0.00 -0.05 -0.00 -0.00 -0.30 0.00 -0.00 16 17 18 A1 A2 A1 Frequencies -- 781.2707 799.3239 811.4409 Red. masses -- 6.2747 1.2827 6.5760 Frc consts -- 2.2565 0.4829 2.5511 IR Inten -- 230.3532 0.0000 103.5702 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.05 0.14 0.09 -0.00 0.00 0.00 0.31 -0.00 2 6 -0.00 -0.05 0.16 0.07 -0.00 0.00 0.00 0.26 -0.08 3 6 -0.00 -0.00 -0.12 0.00 0.00 0.00 -0.00 0.00 -0.03 4 6 0.00 0.05 0.16 -0.07 0.00 0.00 -0.00 -0.26 -0.08 5 6 0.00 0.05 0.14 -0.09 0.00 0.00 -0.00 -0.31 -0.00 6 6 0.00 0.00 -0.11 -0.00 0.00 -0.00 0.00 -0.00 0.11 7 6 -0.00 0.00 -0.23 0.00 0.00 -0.00 -0.00 0.00 0.21 8 1 -0.00 -0.01 -0.27 0.26 -0.00 -0.00 0.00 0.02 0.26 9 1 0.00 0.01 -0.27 -0.26 0.00 -0.00 -0.00 -0.02 0.26 10 1 -0.00 0.13 0.27 0.48 0.00 0.00 0.00 -0.30 0.04 11 1 -0.00 -0.07 0.36 0.44 0.00 0.00 0.00 -0.16 -0.27 12 7 0.00 -0.00 -0.18 -0.00 -0.00 0.00 0.00 0.00 -0.10 13 8 -0.00 0.31 0.00 -0.00 -0.00 0.00 -0.00 0.19 -0.01 14 8 -0.00 -0.31 0.00 0.00 0.00 0.00 0.00 -0.19 -0.01 15 1 0.00 0.07 0.36 -0.44 -0.00 0.00 -0.00 0.16 -0.27 16 1 0.00 -0.13 0.27 -0.48 -0.00 0.00 -0.00 0.30 0.04 19 20 21 B1 B2 B1 Frequencies -- 831.3241 966.6190 980.5017 Red. masses -- 2.0669 1.5171 1.2665 Frc consts -- 0.8416 0.8352 0.7174 IR Inten -- 125.4569 5.2193 0.4655 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.00 -0.00 0.00 0.09 0.00 0.07 0.00 0.00 2 6 -0.06 -0.00 0.00 -0.00 0.01 -0.03 -0.08 -0.00 0.00 3 6 0.08 0.00 0.00 0.00 -0.03 0.00 0.02 0.00 0.00 4 6 -0.06 0.00 0.00 -0.00 0.01 0.03 -0.08 0.00 0.00 5 6 -0.12 0.00 -0.00 0.00 0.09 -0.00 0.07 -0.00 0.00 6 6 0.21 0.00 -0.00 -0.00 -0.08 -0.00 -0.00 0.00 0.00 7 6 -0.10 -0.00 -0.00 0.00 -0.14 -0.00 0.01 0.00 -0.00 8 1 0.19 0.00 -0.00 -0.00 0.23 0.61 -0.01 -0.00 -0.00 9 1 0.19 0.00 -0.00 0.00 0.23 -0.61 -0.01 -0.00 0.00 10 1 0.48 0.00 -0.00 -0.00 0.09 -0.00 -0.43 -0.00 -0.00 11 1 0.43 0.00 0.00 0.00 -0.08 0.20 0.55 0.00 -0.00 12 7 -0.04 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 13 8 0.01 -0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 14 8 0.01 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 15 1 0.43 -0.00 0.00 0.00 -0.08 -0.20 0.55 -0.00 -0.00 16 1 0.48 -0.00 -0.00 -0.00 0.09 0.00 -0.43 0.00 -0.00 22 23 24 A1 A2 A1 Frequencies -- 981.0292 982.9081 1110.2203 Red. masses -- 2.9447 1.2999 3.9951 Frc consts -- 1.6697 0.7399 2.9013 IR Inten -- 58.9018 0.0000 671.6243 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.18 -0.03 -0.08 0.00 0.00 -0.00 -0.10 -0.05 2 6 0.00 0.23 -0.04 0.09 -0.00 0.00 0.00 -0.01 -0.01 3 6 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.30 4 6 -0.00 -0.23 -0.04 -0.09 0.00 0.00 -0.00 0.01 -0.01 5 6 0.00 0.18 -0.03 0.08 -0.00 0.00 0.00 0.10 -0.05 6 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 7 6 0.00 0.00 0.04 -0.00 0.00 -0.00 -0.00 0.00 0.03 8 1 -0.00 -0.00 0.03 -0.02 0.00 -0.00 -0.00 0.00 0.04 9 1 0.00 0.00 0.03 0.02 -0.00 -0.00 0.00 -0.00 0.04 10 1 -0.00 0.34 0.24 -0.46 -0.00 -0.00 -0.00 0.14 0.02 11 1 0.00 -0.41 0.27 0.53 0.00 -0.00 0.00 0.32 -0.51 12 7 -0.00 -0.00 0.02 0.00 0.00 -0.00 0.00 -0.00 0.20 13 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.15 -0.13 14 8 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.15 -0.13 15 1 -0.00 0.41 0.27 -0.53 -0.00 -0.00 -0.00 -0.32 -0.51 16 1 0.00 -0.34 0.24 0.46 0.00 -0.00 0.00 -0.14 0.02 25 26 27 B2 A1 B2 Frequencies -- 1135.9056 1177.4530 1265.9262 Red. masses -- 1.2266 1.3273 4.7987 Frc consts -- 0.9325 1.0842 4.5310 IR Inten -- 22.8228 1419.8356 371.5590 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 0.04 0.00 -0.01 0.05 0.00 -0.03 0.00 2 6 0.00 0.04 -0.03 -0.00 -0.00 -0.04 -0.00 -0.06 0.01 3 6 -0.00 -0.05 -0.00 0.00 0.00 -0.01 0.00 0.22 0.00 4 6 0.00 0.04 0.03 0.00 0.00 -0.04 -0.00 -0.06 -0.01 5 6 -0.00 0.02 -0.04 -0.00 0.01 0.05 0.00 -0.03 -0.00 6 6 0.00 -0.06 -0.00 -0.00 -0.00 -0.03 -0.00 -0.01 -0.00 7 6 -0.00 0.05 -0.00 0.00 0.00 0.02 0.00 0.01 0.00 8 1 0.00 -0.06 -0.19 0.00 0.01 0.03 -0.00 -0.00 -0.01 9 1 0.00 -0.06 0.19 -0.00 -0.01 0.03 -0.00 -0.00 0.01 10 1 0.00 -0.19 -0.43 0.00 0.24 0.47 -0.00 0.05 0.14 11 1 -0.00 -0.20 0.44 -0.00 0.21 -0.41 0.00 -0.34 0.47 12 7 -0.00 -0.02 -0.00 -0.00 0.00 -0.10 0.00 0.39 -0.00 13 8 0.00 0.01 -0.01 0.00 -0.03 0.04 -0.00 -0.17 0.10 14 8 0.00 0.01 0.01 0.00 0.03 0.04 -0.00 -0.17 -0.10 15 1 -0.00 -0.20 -0.44 0.00 -0.21 -0.41 0.00 -0.34 -0.47 16 1 0.00 -0.19 0.43 -0.00 -0.24 0.47 -0.00 0.05 -0.14 28 29 30 B2 A1 B2 Frequencies -- 1322.0109 1348.4495 1357.2490 Red. masses -- 1.6234 4.6388 4.0914 Frc consts -- 1.6716 4.9697 4.4405 IR Inten -- 49.8184 4037.5127 141.9056 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.02 -0.00 0.07 0.01 -0.00 -0.14 0.05 2 6 -0.00 -0.02 -0.05 0.00 -0.06 -0.04 0.00 -0.04 0.01 3 6 0.00 -0.07 0.00 -0.00 -0.00 -0.36 -0.00 0.27 -0.00 4 6 -0.00 -0.02 0.05 -0.00 0.06 -0.04 0.00 -0.04 -0.01 5 6 0.00 -0.01 0.02 -0.00 -0.07 0.01 0.00 -0.14 -0.05 6 6 -0.00 0.17 0.00 0.00 0.00 0.04 -0.00 0.31 0.00 7 6 0.00 -0.06 -0.00 0.00 -0.00 -0.00 -0.00 -0.08 -0.00 8 1 -0.00 0.06 0.17 -0.00 0.03 0.05 0.00 0.09 0.26 9 1 -0.00 0.06 -0.17 0.00 -0.03 0.05 0.00 0.09 -0.26 10 1 -0.00 -0.30 -0.50 -0.00 0.22 0.54 0.00 -0.12 -0.01 11 1 0.00 0.16 -0.27 0.00 -0.00 0.06 -0.00 -0.30 0.42 12 7 0.00 0.09 -0.00 0.00 0.00 0.37 -0.00 -0.20 0.00 13 8 -0.00 -0.03 0.01 -0.00 0.03 -0.06 0.00 0.06 -0.01 14 8 -0.00 -0.03 -0.01 0.00 -0.03 -0.06 0.00 0.06 0.01 15 1 0.00 0.16 0.27 -0.00 0.00 0.06 -0.00 -0.30 -0.42 16 1 -0.00 -0.30 0.50 0.00 -0.22 0.54 -0.00 -0.12 0.01 31 32 33 A1 A1 B2 Frequencies -- 1370.8523 1477.5111 1491.5405 Red. masses -- 1.6958 1.5017 4.9268 Frc consts -- 1.8777 1.9315 6.4579 IR Inten -- 227.6151 209.6473 60.4198 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.04 0.06 -0.00 -0.05 0.05 -0.00 0.15 -0.05 2 6 0.00 0.06 -0.01 0.00 0.06 0.05 0.00 -0.22 -0.11 3 6 -0.00 -0.00 -0.07 -0.00 -0.00 -0.11 0.00 0.36 -0.00 4 6 -0.00 -0.06 -0.01 -0.00 -0.06 0.05 0.00 -0.22 0.11 5 6 0.00 0.04 0.06 -0.00 0.05 0.05 -0.00 0.15 0.05 6 6 -0.00 -0.00 0.18 0.00 0.00 -0.05 0.00 -0.20 -0.00 7 6 0.00 0.00 -0.07 0.00 -0.00 -0.07 -0.00 0.04 0.00 8 1 -0.00 -0.24 -0.51 -0.00 0.29 0.43 0.00 -0.04 -0.13 9 1 0.00 0.24 -0.51 0.00 -0.29 0.43 0.00 -0.04 0.13 10 1 -0.00 -0.11 -0.20 -0.00 -0.14 -0.30 0.00 -0.11 -0.41 11 1 0.00 0.10 -0.29 0.00 0.13 -0.28 -0.00 0.04 -0.35 12 7 0.00 0.00 0.02 0.00 0.00 0.03 -0.00 -0.11 0.00 13 8 -0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 0.02 0.01 14 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 15 1 -0.00 -0.10 -0.29 -0.00 -0.13 -0.28 -0.00 0.04 0.35 16 1 0.00 0.11 -0.20 0.00 0.14 -0.30 0.00 -0.11 0.41 34 35 36 B2 A1 A1 Frequencies -- 1554.5759 1581.4903 1645.6875 Red. masses -- 6.2448 3.4254 6.0680 Frc consts -- 8.8919 5.0477 9.6826 IR Inten -- 8.0778 8.1485 329.5080 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.05 0.35 -0.00 0.02 0.03 0.00 -0.04 0.32 2 6 0.00 -0.02 -0.33 0.00 -0.04 -0.13 0.00 -0.05 -0.29 3 6 -0.00 -0.02 0.00 -0.00 0.00 0.12 0.00 -0.00 0.07 4 6 0.00 -0.02 0.33 -0.00 0.04 -0.13 -0.00 0.05 -0.29 5 6 -0.00 -0.05 -0.35 0.00 -0.02 0.03 -0.00 0.04 0.32 6 6 -0.00 0.01 0.00 -0.00 -0.00 0.29 -0.00 0.00 -0.23 7 6 -0.00 0.03 -0.00 0.00 0.00 -0.29 0.00 -0.00 0.09 8 1 -0.00 0.00 -0.05 -0.00 0.42 0.37 0.00 -0.10 -0.06 9 1 -0.00 0.00 0.05 0.00 -0.42 0.37 -0.00 0.10 -0.06 10 1 0.00 0.32 0.24 -0.00 0.04 0.16 0.00 -0.31 -0.25 11 1 -0.00 0.28 -0.14 0.00 -0.14 0.17 0.00 -0.25 0.19 12 7 0.00 0.04 -0.00 0.00 0.00 -0.03 -0.00 0.00 0.07 13 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.02 14 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.02 15 1 -0.00 0.28 0.14 -0.00 0.14 0.17 -0.00 0.25 0.19 16 1 0.00 0.32 -0.24 0.00 -0.04 0.16 -0.00 0.31 -0.25 37 38 39 A1 B2 A1 Frequencies -- 3130.5128 3152.7870 3154.9527 Red. masses -- 1.0562 1.0886 1.0886 Frc consts -- 6.0984 6.3751 6.3839 IR Inten -- 8.0217 33.1500 15.4593 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.00 0.00 -0.05 -0.03 -0.00 0.05 0.03 2 6 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 3 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 4 6 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 0.01 0.00 5 6 0.00 0.01 -0.00 -0.00 -0.05 0.03 0.00 -0.05 0.03 6 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 7 6 0.00 -0.00 0.07 -0.00 0.00 -0.00 -0.00 -0.00 0.01 8 1 -0.00 0.60 -0.36 -0.00 -0.01 0.00 -0.00 0.07 -0.04 9 1 0.00 -0.60 -0.36 -0.00 -0.01 -0.00 0.00 -0.07 -0.04 10 1 -0.00 -0.07 0.04 0.00 0.61 -0.34 0.00 0.60 -0.34 11 1 -0.00 0.01 0.01 -0.00 -0.09 -0.05 -0.00 -0.11 -0.06 12 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 13 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 14 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 15 1 0.00 -0.01 0.01 -0.00 -0.09 0.05 0.00 0.11 -0.06 16 1 0.00 0.07 0.04 -0.00 0.61 0.34 0.00 -0.60 -0.34 40 41 42 B2 A1 B2 Frequencies -- 3203.8216 3204.8525 3213.9897 Red. masses -- 1.0916 1.0923 1.1166 Frc consts -- 6.6014 6.6101 6.7957 IR Inten -- 12.7580 7.2658 25.2050 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 -0.00 0.01 0.01 0.00 -0.00 -0.00 2 6 0.00 -0.05 0.03 -0.00 0.05 -0.03 0.00 0.00 -0.00 3 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 6 -0.00 -0.05 -0.03 0.00 -0.05 -0.03 0.00 0.00 0.00 5 6 -0.00 -0.01 0.01 0.00 -0.01 0.01 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 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.10 -0.00 8 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.60 -0.37 9 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.60 0.37 10 1 0.00 0.09 -0.05 0.00 0.10 -0.06 0.00 0.01 -0.00 11 1 0.00 0.60 0.35 -0.00 0.60 0.35 -0.00 -0.00 -0.00 12 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 14 8 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 15 1 -0.00 0.60 -0.35 0.00 -0.60 0.35 -0.00 -0.00 0.00 16 1 0.00 0.09 0.05 -0.00 -0.10 -0.06 0.00 0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 7 and mass 14.00307 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 136.03985 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 471.101417 2122.663163 2593.764580 X 0.000000 -0.000000 1.000000 Y 0.000000 1.000000 -0.000000 Z 1.000000 0.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.18385 0.04080 0.03339 Rotational constants (GHZ): 3.83090 0.85022 0.69580 Zero-point vibrational energy 304497.8 (Joules/Mol) 72.77673 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 120.28 124.16 313.20 348.88 532.93 (Kelvin) 533.17 612.77 621.02 781.74 906.57 911.82 928.66 984.62 1060.42 1109.69 1124.07 1150.05 1167.48 1196.09 1390.75 1410.72 1411.48 1414.19 1597.36 1634.31 1694.09 1821.39 1902.08 1940.12 1952.78 1972.35 2125.81 2145.99 2236.69 2275.41 2367.78 4504.11 4536.16 4539.27 4609.58 4611.07 4624.21 Zero-point correction= 0.115977 (Hartree/Particle) Thermal correction to Energy= 0.124135 Thermal correction to Enthalpy= 0.125079 Thermal correction to Gibbs Free Energy= 0.083318 Sum of electronic and zero-point Energies= -475.613062 Sum of electronic and thermal Energies= -475.604904 Sum of electronic and thermal Enthalpies= -475.603960 Sum of electronic and thermal Free Energies= -475.645721 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 77.896 31.598 87.894 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.635 Rotational 0.889 2.981 27.963 Vibrational 76.119 25.637 19.295 Vibration 1 0.600 1.960 3.805 Vibration 2 0.601 1.959 3.742 Vibration 3 0.646 1.814 1.978 Vibration 4 0.659 1.775 1.785 Vibration 5 0.742 1.533 1.078 Vibration 6 0.743 1.533 1.077 Vibration 7 0.788 1.414 0.872 Vibration 8 0.793 1.401 0.853 Vibration 9 0.898 1.154 0.558 Q Log10(Q) Ln(Q) Total Bot 0.474531D-38 -38.323736 -88.243662 Total V=0 0.105191D+16 15.021977 34.589381 Vib (Bot) 0.263957D-51 -51.578467 -118.763810 Vib (Bot) 1 0.246214D+01 0.391313 0.901033 Vib (Bot) 2 0.238402D+01 0.377311 0.868790 Vib (Bot) 3 0.909532D+00 -0.041182 -0.094825 Vib (Bot) 4 0.807723D+00 -0.092737 -0.213536 Vib (Bot) 5 0.491375D+00 -0.308587 -0.710547 Vib (Bot) 6 0.491097D+00 -0.308832 -0.711113 Vib (Bot) 7 0.410413D+00 -0.386779 -0.890591 Vib (Bot) 8 0.403159D+00 -0.394524 -0.908425 Vib (Bot) 9 0.290673D+00 -0.536596 -1.235557 Vib (V=0) 0.585121D+02 1.767246 4.069233 Vib (V=0) 1 0.301240D+01 0.478913 1.102737 Vib (V=0) 2 0.293589D+01 0.467740 1.077011 Vib (V=0) 3 0.153791D+01 0.186930 0.430421 Vib (V=0) 4 0.144996D+01 0.161355 0.371533 Vib (V=0) 5 0.120103D+01 0.079556 0.183184 Vib (V=0) 6 0.120084D+01 0.079485 0.183021 Vib (V=0) 7 0.114687D+01 0.059514 0.137035 Vib (V=0) 8 0.114229D+01 0.057776 0.133035 Vib (V=0) 9 0.107835D+01 0.032760 0.075434 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.623668D+08 7.794953 17.948543 Rotational 0.288256D+06 5.459779 12.571605 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014720 0.000000000 0.000008947 2 6 -0.000026559 0.000000000 -0.000051482 3 6 -0.000000048 -0.000000000 0.000025110 4 6 0.000026755 0.000000000 -0.000051380 5 6 -0.000014754 0.000000000 0.000008890 6 6 0.000000011 0.000000000 -0.000005760 7 6 -0.000000036 0.000000000 0.000018584 8 1 -0.000002698 0.000000000 -0.000007090 9 1 0.000002725 -0.000000000 -0.000007080 10 1 0.000002460 -0.000000000 -0.000001468 11 1 -0.000012057 -0.000000000 0.000029227 12 7 -0.000000158 -0.000000000 0.000082820 13 8 0.000049109 0.000000000 -0.000038463 14 8 -0.000048962 0.000000000 -0.000038651 15 1 0.000011945 -0.000000000 0.000029273 16 1 -0.000002454 -0.000000000 -0.000001478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082820 RMS 0.000022861 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061787 RMS 0.000013199 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 --- 0.00533 0.00662 0.01156 0.01744 0.01870 Eigenvalues --- 0.01895 0.02011 0.02330 0.02482 0.02627 Eigenvalues --- 0.02656 0.02954 0.10275 0.10284 0.10576 Eigenvalues --- 0.10780 0.11384 0.11891 0.12311 0.16392 Eigenvalues --- 0.18776 0.19381 0.20097 0.20892 0.26081 Eigenvalues --- 0.28299 0.30152 0.31739 0.35113 0.35320 Eigenvalues --- 0.35578 0.35581 0.35818 0.36173 0.36795 Eigenvalues --- 0.37636 0.42222 0.46123 0.46168 0.52441 Eigenvalues --- 0.54467 0.57650 Angle between quadratic step and forces= 35.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009138 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.60D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56400 -0.00001 0.00000 -0.00002 -0.00002 2.56398 R2 2.74869 0.00000 0.00000 0.00001 0.00001 2.74869 R3 2.05009 0.00000 0.00000 0.00001 0.00001 2.05010 R4 2.70152 0.00001 0.00000 0.00003 0.00003 2.70155 R5 2.04294 0.00000 0.00000 0.00002 0.00002 2.04295 R6 2.70152 0.00001 0.00000 0.00003 0.00003 2.70155 R7 2.58240 0.00001 0.00000 0.00006 0.00006 2.58246 R8 2.56400 -0.00001 0.00000 -0.00002 -0.00002 2.56398 R9 2.04294 0.00000 0.00000 0.00002 0.00002 2.04295 R10 2.74869 0.00000 0.00000 0.00001 0.00001 2.74869 R11 2.05009 0.00000 0.00000 0.00001 0.00001 2.05010 R12 2.57420 -0.00000 0.00000 -0.00001 -0.00001 2.57419 R13 2.04723 0.00000 0.00000 0.00001 0.00001 2.04723 R14 2.04723 0.00000 0.00000 0.00001 0.00001 2.04723 R15 2.41526 -0.00006 0.00000 -0.00013 -0.00013 2.41513 R16 2.41526 -0.00006 0.00000 -0.00013 -0.00013 2.41513 A1 2.13542 0.00000 0.00000 -0.00000 -0.00000 2.13542 A2 2.08703 -0.00000 0.00000 0.00001 0.00001 2.08704 A3 2.06074 -0.00000 0.00000 -0.00001 -0.00001 2.06072 A4 2.11050 -0.00000 0.00000 -0.00001 -0.00001 2.11049 A5 2.10472 0.00003 0.00000 0.00029 0.00029 2.10501 A6 2.06796 -0.00003 0.00000 -0.00028 -0.00028 2.06769 A7 2.06385 -0.00000 0.00000 0.00001 0.00001 2.06386 A8 2.10967 0.00000 0.00000 -0.00000 -0.00000 2.10966 A9 2.10967 0.00000 0.00000 -0.00000 -0.00000 2.10966 A10 2.11050 -0.00000 0.00000 -0.00001 -0.00001 2.11049 A11 2.06796 -0.00003 0.00000 -0.00028 -0.00028 2.06769 A12 2.10472 0.00003 0.00000 0.00029 0.00029 2.10501 A13 2.13542 0.00000 0.00000 -0.00000 -0.00000 2.13542 A14 2.08703 -0.00000 0.00000 0.00001 0.00001 2.08704 A15 2.06074 -0.00000 0.00000 -0.00001 -0.00001 2.06072 A16 2.01067 0.00000 0.00000 0.00002 0.00002 2.01069 A17 2.13626 -0.00000 0.00000 -0.00001 -0.00001 2.13625 A18 2.13626 -0.00000 0.00000 -0.00001 -0.00001 2.13625 A19 2.11604 0.00001 0.00000 0.00005 0.00005 2.11609 A20 2.11604 0.00001 0.00000 0.00005 0.00005 2.11609 A21 2.05111 -0.00001 0.00000 -0.00010 -0.00010 2.05101 A22 2.09926 -0.00001 0.00000 -0.00003 -0.00003 2.09923 A23 2.09926 -0.00001 0.00000 -0.00003 -0.00003 2.09923 A24 2.08466 0.00001 0.00000 0.00006 0.00006 2.08473 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000440 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-2.826038D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3568 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4545 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0849 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4296 -DE/DX = 0.0 ! ! R5 R(2,15) 1.0811 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4296 -DE/DX = 0.0 ! ! R7 R(3,12) 1.3665 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3568 -DE/DX = 0.0 ! ! R9 R(4,11) 1.0811 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4545 -DE/DX = 0.0 ! ! R11 R(5,10) 1.0849 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3622 -DE/DX = 0.0 ! ! R13 R(7,8) 1.0833 -DE/DX = 0.0 ! ! R14 R(7,9) 1.0833 -DE/DX = 0.0 ! ! R15 R(12,13) 1.2781 -DE/DX = -0.0001 ! ! R16 R(12,14) 1.2781 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 122.3505 -DE/DX = 0.0 ! ! A2 A(2,1,16) 119.578 -DE/DX = 0.0 ! ! A3 A(6,1,16) 118.0715 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.9229 -DE/DX = 0.0 ! ! A5 A(1,2,15) 120.5917 -DE/DX = 0.0 ! ! A6 A(3,2,15) 118.4855 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.2501 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.8749 -DE/DX = 0.0 ! ! A9 A(4,3,12) 120.8749 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9229 -DE/DX = 0.0 ! ! A11 A(3,4,11) 118.4855 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5917 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.3505 -DE/DX = 0.0 ! ! A14 A(4,5,10) 119.578 -DE/DX = 0.0 ! ! A15 A(6,5,10) 118.0715 -DE/DX = 0.0 ! ! A16 A(1,6,5) 115.2031 -DE/DX = 0.0 ! ! A17 A(1,6,7) 122.3985 -DE/DX = 0.0 ! ! A18 A(5,6,7) 122.3985 -DE/DX = 0.0 ! ! A19 A(6,7,8) 121.24 -DE/DX = 0.0 ! ! A20 A(6,7,9) 121.24 -DE/DX = 0.0 ! ! A21 A(8,7,9) 117.5201 -DE/DX = 0.0 ! ! A22 A(3,12,13) 120.2787 -DE/DX = 0.0 ! ! A23 A(3,12,14) 120.2787 -DE/DX = 0.0 ! ! A24 A(13,12,14) 119.4425 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 180.0 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(16,1,2,15) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(16,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(16,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 180.0 -DE/DX = 0.0 ! ! D11 D(15,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(15,2,3,12) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,12,13) 0.0 -DE/DX = 0.0 ! ! D18 D(2,3,12,14) 180.0 -DE/DX = 0.0 ! ! D19 D(4,3,12,13) 180.0 -DE/DX = 0.0 ! ! D20 D(4,3,12,14) 0.0 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D22 D(3,4,5,10) 180.0 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 180.0 -DE/DX = 0.0 ! ! D24 D(11,4,5,10) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D27 D(10,5,6,1) 180.0 -DE/DX = 0.0 ! ! D28 D(10,5,6,7) 0.0 -DE/DX = 0.0 ! ! D29 D(1,6,7,8) 180.0 -DE/DX = 0.0 ! ! D30 D(1,6,7,9) 0.0 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D32 D(5,6,7,9) 180.0 -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 0.322000D+01 0.818443D+01 0.273003D+02 x 0.615466D-02 0.156436D-01 0.521814D-01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.322000D+01 -0.818442D+01 -0.273003D+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 0.232352D+03 0.344310D+02 0.383097D+02 aniso 0.349102D+03 0.517316D+02 0.575592D+02 xx 0.144839D+03 0.214630D+02 0.238808D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.893469D+02 0.132398D+02 0.147313D+02 zx -0.607882D+00 -0.900788D-01 -0.100226D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.462870D+03 0.685903D+02 0.763170D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.01297159 -0.00000000 -0.00292593 6 -0.01082642 -0.00000000 -2.56692718 6 2.30786015 -0.00000000 -3.95325524 6 4.62654673 -0.00000000 -2.56692718 6 4.62869190 -0.00000000 -0.00292593 6 2.30786015 -0.00000000 1.46983066 6 2.30786015 -0.00000000 4.04402677 1 4.05824448 -0.00000000 5.10576631 1 0.55747583 -0.00000000 5.10576631 1 6.41247077 -0.00000000 1.00752422 1 6.38426963 -0.00000000 -3.60808228 7 2.30786015 -0.00000000 -6.53565360 8 0.22208398 -0.00000000 -7.75344518 8 4.39363633 -0.00000000 -7.75344518 1 -1.76854932 -0.00000000 -3.60808228 1 -1.79675047 -0.00000000 1.00752422 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.322000D+01 0.818443D+01 0.273003D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.322000D+01 0.818443D+01 0.273003D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.232352D+03 0.344310D+02 0.383097D+02 aniso 0.349102D+03 0.517316D+02 0.575592D+02 xx 0.144838D+03 0.214628D+02 0.238806D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.893469D+02 0.132398D+02 0.147313D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.462871D+03 0.685904D+02 0.763172D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-311+G(2d,p)\C7H6N1O2(1-)\ESSELMAN\0 4-Apr-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -311+G(2d,p) Freq\\C7H6O2N(-1) 4-nitrobenzyl anion C2v (H2O)\\-1,1\C,- 0.0068672172,0.,0.001535212\C,-0.0083254284,0.,1.358345934\C,1.2172662 079,0.,2.0943030711\C,2.4456622758,0.,1.3630364531\C,2.4493908359,0.,0 .0062300706\C,1.2227514442,0.,-0.7754651593\C,1.2253551415,0.,-2.13766 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WHERE THERE IS MUCH DESIRE TO LEARN, THERE OF NECESSITY WILL BE MUCH ARGUING, MUCH WRITING, MANY OPINIONS; FOR OPINION IN GOOD MEN IS BUT KNOWLEDGE IN THE MAKING. -- JOHN MILTON. Job cpu time: 0 days 0 hours 24 minutes 32.2 seconds. Elapsed time: 0 days 0 hours 1 minutes 33.3 seconds. File lengths (MBytes): RWF= 148 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 4 10:52:56 2025.