Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556296/Gau-27039.inp" -scrdir="/scratch/webmo-13362/556296/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 27040. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 24-Dec-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 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; --------------------------- C8H9O2N phenacetin isomer 1 --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 8 B8 7 A7 6 D6 0 H 9 B9 8 A8 7 D7 0 H 8 B10 7 A9 6 D8 0 O 7 B11 6 A10 5 D9 0 H 12 B12 7 A11 6 D10 0 H 6 B13 5 A12 4 D11 0 H 5 B14 4 A13 9 D12 0 H 3 B15 4 A14 5 D13 0 O 2 B16 1 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.54 B2 1.52 B3 1.52 B4 1.4245 B5 1.4245 B6 1.4245 B7 1.4245 B8 1.4245 B9 1.09 B10 1.09 B11 1.5 B12 1.05 B13 1.09 B14 1.09 B15 1.07 B16 1.275 B17 1.09 B18 1.09 B19 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 120. A13 120. A14 120. A15 120. A16 109.47122 A17 109.47122 A18 109.47122 D1 180. D2 0. D3 -180. D4 0. D5 0. D6 0. D7 180. D8 180. D9 -180. D10 -180. D11 180. D12 180. D13 180. D14 180. D15 -180. D16 -60. D17 60. 3 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,18) 1.09 estimate D2E/DX2 ! ! R3 R(1,19) 1.09 estimate D2E/DX2 ! ! R4 R(1,20) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.52 estimate D2E/DX2 ! ! R6 R(2,17) 1.275 estimate D2E/DX2 ! ! R7 R(3,4) 1.52 estimate D2E/DX2 ! ! R8 R(3,16) 1.07 estimate D2E/DX2 ! ! R9 R(4,5) 1.4245 estimate D2E/DX2 ! ! R10 R(4,9) 1.4245 estimate D2E/DX2 ! ! R11 R(5,6) 1.4245 estimate D2E/DX2 ! ! R12 R(5,15) 1.09 estimate D2E/DX2 ! ! R13 R(6,7) 1.4245 estimate D2E/DX2 ! ! R14 R(6,14) 1.09 estimate D2E/DX2 ! ! R15 R(7,8) 1.4245 estimate D2E/DX2 ! ! R16 R(7,12) 1.5 estimate D2E/DX2 ! ! R17 R(8,9) 1.4245 estimate D2E/DX2 ! ! R18 R(8,11) 1.09 estimate D2E/DX2 ! ! R19 R(9,10) 1.09 estimate D2E/DX2 ! ! R20 R(12,13) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,18) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,19) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,20) 109.4712 estimate D2E/DX2 ! ! A4 A(18,1,19) 109.4712 estimate D2E/DX2 ! ! A5 A(18,1,20) 109.4712 estimate D2E/DX2 ! ! A6 A(19,1,20) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,17) 120.0 estimate D2E/DX2 ! ! A9 A(3,2,17) 120.0 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A11 A(2,3,16) 120.0 estimate D2E/DX2 ! ! A12 A(4,3,16) 120.0 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A14 A(3,4,9) 120.0 estimate D2E/DX2 ! ! A15 A(5,4,9) 120.0 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A17 A(4,5,15) 120.0 estimate D2E/DX2 ! ! A18 A(6,5,15) 120.0 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A20 A(5,6,14) 120.0 estimate D2E/DX2 ! ! A21 A(7,6,14) 120.0 estimate D2E/DX2 ! ! A22 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A23 A(6,7,12) 120.0 estimate D2E/DX2 ! ! A24 A(8,7,12) 120.0 estimate D2E/DX2 ! ! A25 A(7,8,9) 120.0 estimate D2E/DX2 ! ! A26 A(7,8,11) 120.0 estimate D2E/DX2 ! ! A27 A(9,8,11) 120.0 estimate D2E/DX2 ! ! A28 A(4,9,8) 120.0 estimate D2E/DX2 ! ! A29 A(4,9,10) 120.0 estimate D2E/DX2 ! ! A30 A(8,9,10) 120.0 estimate D2E/DX2 ! ! A31 A(7,12,13) 120.0 estimate D2E/DX2 ! ! D1 D(18,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(18,1,2,17) 0.0 estimate D2E/DX2 ! ! D3 D(19,1,2,3) -60.0 estimate D2E/DX2 ! ! D4 D(19,1,2,17) 120.0 estimate D2E/DX2 ! ! D5 D(20,1,2,3) 60.0 estimate D2E/DX2 ! ! D6 D(20,1,2,17) -120.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,16) 0.0 estimate D2E/DX2 ! ! D9 D(17,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(17,2,3,16) 180.0 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D12 D(2,3,4,9) 180.0 estimate D2E/DX2 ! ! D13 D(16,3,4,5) 180.0 estimate D2E/DX2 ! ! D14 D(16,3,4,9) 0.0 estimate D2E/DX2 ! ! D15 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D16 D(3,4,5,15) 0.0 estimate D2E/DX2 ! ! D17 D(9,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(9,4,5,15) 180.0 estimate D2E/DX2 ! ! D19 D(3,4,9,8) 180.0 estimate D2E/DX2 ! ! D20 D(3,4,9,10) 0.0 estimate D2E/DX2 ! ! D21 D(5,4,9,8) 0.0 estimate D2E/DX2 ! ! D22 D(5,4,9,10) 180.0 estimate D2E/DX2 ! ! D23 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D24 D(4,5,6,14) 180.0 estimate D2E/DX2 ! ! D25 D(15,5,6,7) 180.0 estimate D2E/DX2 ! ! D26 D(15,5,6,14) 0.0 estimate D2E/DX2 ! ! D27 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D28 D(5,6,7,12) 180.0 estimate D2E/DX2 ! ! D29 D(14,6,7,8) 180.0 estimate D2E/DX2 ! ! D30 D(14,6,7,12) 0.0 estimate D2E/DX2 ! ! D31 D(6,7,8,9) 0.0 estimate D2E/DX2 ! ! D32 D(6,7,8,11) 180.0 estimate D2E/DX2 ! ! D33 D(12,7,8,9) 180.0 estimate D2E/DX2 ! ! D34 D(12,7,8,11) 0.0 estimate D2E/DX2 ! ! D35 D(6,7,12,13) 180.0 estimate D2E/DX2 ! ! D36 D(8,7,12,13) 0.0 estimate D2E/DX2 ! ! D37 D(7,8,9,4) 0.0 estimate D2E/DX2 ! ! D38 D(7,8,9,10) 180.0 estimate D2E/DX2 ! ! D39 D(11,8,9,4) 180.0 estimate D2E/DX2 ! ! D40 D(11,8,9,10) 0.0 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= 101 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 7 0 1.316359 0.000000 2.300000 4 6 0 1.316359 0.000000 3.820000 5 6 0 0.082705 0.000000 4.532250 6 6 0 0.082705 0.000000 5.956750 7 6 0 1.316359 0.000000 6.669000 8 6 0 2.550012 0.000000 5.956750 9 6 0 2.550012 0.000000 4.532250 10 1 0 3.493979 0.000000 3.987250 11 1 0 3.493979 0.000000 6.501750 12 8 0 1.316359 0.000000 8.169000 13 1 0 2.225685 0.000000 8.694000 14 1 0 -0.861262 0.000000 6.501750 15 1 0 -0.861262 0.000000 3.987250 16 1 0 2.243006 0.000000 1.765000 17 8 0 -1.104182 0.000000 2.177500 18 1 0 -1.027662 0.000000 -0.363333 19 1 0 0.513831 0.889981 -0.363333 20 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 N 2.650057 1.520000 0.000000 4 C 4.040446 2.632717 1.520000 0.000000 5 C 4.533005 2.993393 2.550459 1.424500 0.000000 6 C 5.957324 4.417524 3.859238 2.467306 1.424500 7 C 6.797673 5.295228 4.369000 2.849000 2.467306 8 C 6.479617 5.100024 3.859238 2.467306 2.849000 9 C 5.200370 3.931427 2.550459 1.424500 2.467306 10 H 5.301514 4.265785 2.754786 2.184034 3.454536 11 H 7.381101 6.068513 4.732519 3.454536 3.939000 12 O 8.274380 6.758435 5.869000 4.349000 3.840293 13 H 8.974370 7.492222 6.458337 4.958100 4.681082 14 H 6.558546 5.035944 4.732519 3.454536 2.184034 15 H 4.079208 2.594380 2.754786 2.184034 1.090000 16 H 2.854172 2.254263 1.070000 2.254263 3.510637 17 O 2.441460 1.275000 2.423639 2.925205 2.636959 18 H 1.090000 2.163046 3.547926 4.795280 5.019925 19 H 1.090000 2.163046 2.920524 4.351597 4.994464 20 H 1.090000 2.163046 2.920524 4.351597 4.994464 6 7 8 9 10 6 C 0.000000 7 C 1.424500 0.000000 8 C 2.467306 1.424500 0.000000 9 C 2.849000 2.467306 1.424500 0.000000 10 H 3.939000 3.454536 2.184034 1.090000 0.000000 11 H 3.454536 2.184034 1.090000 2.184034 2.514500 12 O 2.532973 1.500000 2.532973 3.840293 4.714771 13 H 3.476334 2.219797 2.756397 4.174368 4.874635 14 H 1.090000 2.184034 3.454536 3.939000 5.029000 15 H 2.184034 3.454536 3.939000 3.454536 4.355242 16 H 4.715683 4.990781 4.202978 2.784228 2.550163 17 O 3.961241 5.102214 5.256983 4.347181 4.941486 18 H 6.416882 7.412702 7.262452 6.063537 6.274776 19 H 6.396983 7.133711 6.699370 5.376322 5.347983 20 H 6.396983 7.133711 6.699370 5.376322 5.347983 11 12 13 14 15 11 H 0.000000 12 O 2.742582 0.000000 13 H 2.532692 1.050000 0.000000 14 H 4.355242 2.742582 3.786186 0.000000 15 H 5.029000 4.714771 5.628742 2.514500 0.000000 16 H 4.899157 6.470695 6.929022 5.663328 3.817705 17 O 6.312070 6.461973 7.317977 4.331068 1.825981 18 H 8.220378 8.848454 9.623905 6.867100 4.353764 19 H 7.536758 8.616080 9.260551 7.057784 4.648712 20 H 7.536758 8.616080 9.260551 7.057784 4.648712 16 17 18 19 20 16 H 0.000000 17 O 3.372510 0.000000 18 H 3.902188 2.541985 0.000000 19 H 2.883039 3.140998 1.779963 0.000000 20 H 2.883039 3.140998 1.779963 1.779963 0.000000 Stoichiometry C8H9NO2 Framework group CS[SG(C8H7NO2),X(H2)] Deg. of freedom 36 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.850437 4.090762 0.000000 2 6 0 -0.850437 2.550762 0.000000 3 7 0 0.465922 1.790762 0.000000 4 6 0 0.465922 0.270762 0.000000 5 6 0 -0.767732 -0.441488 0.000000 6 6 0 -0.767732 -1.865988 0.000000 7 6 0 0.465922 -2.578238 0.000000 8 6 0 1.699575 -1.865987 0.000000 9 6 0 1.699575 -0.441487 0.000000 10 1 0 2.643543 0.103513 0.000000 11 1 0 2.643543 -2.410987 0.000000 12 8 0 0.465922 -4.078238 0.000000 13 1 0 1.375248 -4.603238 0.000000 14 1 0 -1.711699 -2.410988 0.000000 15 1 0 -1.711699 0.103512 0.000000 16 1 0 1.392569 2.325762 0.000000 17 8 0 -1.954619 1.913262 0.000000 18 1 0 -1.878099 4.454096 0.000000 19 1 0 -0.336606 4.454096 0.889981 20 1 0 -0.336606 4.454096 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3741940 0.5209001 0.4525290 Standard basis: 6-31G(d) (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 137 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 553.7080733925 Hartrees. NAtoms= 20 NActive= 20 NUniq= 19 SFac= 1.11D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 183 RedAO= T EigKep= 4.98D-04 NBF= 137 46 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 137 46 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=217120852. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -515.418107738 A.U. after 15 cycles NFock= 15 Conv=0.89D-08 -V/T= 2.0121 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.16287 -19.13253 -14.38426 -10.31860 -10.25425 Alpha occ. eigenvalues -- -10.24152 -10.20882 -10.20276 -10.19890 -10.19260 Alpha occ. eigenvalues -- -10.18287 -1.01477 -0.98369 -0.89004 -0.82533 Alpha occ. eigenvalues -- -0.75360 -0.73759 -0.71346 -0.61252 -0.59398 Alpha occ. eigenvalues -- -0.56421 -0.52422 -0.50212 -0.48180 -0.45150 Alpha occ. eigenvalues -- -0.44992 -0.43862 -0.42352 -0.41753 -0.39786 Alpha occ. eigenvalues -- -0.38624 -0.38394 -0.36177 -0.35722 -0.32688 Alpha occ. eigenvalues -- -0.32391 -0.27450 -0.25125 -0.24420 -0.20298 Alpha virt. eigenvalues -- -0.01617 -0.00405 0.02643 0.04413 0.05515 Alpha virt. eigenvalues -- 0.08656 0.11454 0.13218 0.15251 0.15495 Alpha virt. eigenvalues -- 0.15762 0.16510 0.16681 0.19697 0.20769 Alpha virt. eigenvalues -- 0.22500 0.26749 0.30762 0.31087 0.32207 Alpha virt. eigenvalues -- 0.33607 0.37008 0.49128 0.50992 0.52090 Alpha virt. eigenvalues -- 0.53041 0.53547 0.54088 0.54759 0.56092 Alpha virt. eigenvalues -- 0.58161 0.58605 0.58727 0.60320 0.60341 Alpha virt. eigenvalues -- 0.61196 0.62491 0.63413 0.63629 0.67633 Alpha virt. eigenvalues -- 0.70544 0.72981 0.76465 0.76890 0.80300 Alpha virt. eigenvalues -- 0.80522 0.81245 0.83845 0.85549 0.86005 Alpha virt. eigenvalues -- 0.86621 0.88336 0.88511 0.90141 0.93392 Alpha virt. eigenvalues -- 0.95128 0.96508 0.96833 0.98866 1.01371 Alpha virt. eigenvalues -- 1.01967 1.05769 1.06885 1.12365 1.15585 Alpha virt. eigenvalues -- 1.16177 1.21646 1.25000 1.25003 1.31843 Alpha virt. eigenvalues -- 1.32761 1.33380 1.37679 1.38444 1.39035 Alpha virt. eigenvalues -- 1.44353 1.45565 1.45801 1.47558 1.50972 Alpha virt. eigenvalues -- 1.51110 1.56706 1.62549 1.62699 1.69588 Alpha virt. eigenvalues -- 1.73714 1.76769 1.77551 1.77585 1.79269 Alpha virt. eigenvalues -- 1.80228 1.81521 1.86980 1.91027 1.91498 Alpha virt. eigenvalues -- 1.92091 1.94168 1.96779 1.99567 2.00460 Alpha virt. eigenvalues -- 2.01022 2.05799 2.10760 2.11799 2.11885 Alpha virt. eigenvalues -- 2.13018 2.17236 2.24544 2.27557 2.27980 Alpha virt. eigenvalues -- 2.30078 2.31283 2.33855 2.34949 2.37364 Alpha virt. eigenvalues -- 2.39895 2.44399 2.53955 2.54250 2.59239 Alpha virt. eigenvalues -- 2.60395 2.61319 2.67374 2.73138 2.74336 Alpha virt. eigenvalues -- 2.80646 2.86121 2.91413 2.94211 2.96200 Alpha virt. eigenvalues -- 3.12389 3.33783 3.86335 3.93261 4.03293 Alpha virt. eigenvalues -- 4.06406 4.11050 4.12920 4.17318 4.32798 Alpha virt. eigenvalues -- 4.36754 4.44020 4.71040 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.263809 0.340370 -0.085767 0.001987 -0.000042 0.000005 2 C 0.340370 4.414063 0.243331 -0.021578 -0.000150 0.000353 3 N -0.085767 0.243331 7.227249 0.229663 -0.047143 0.003854 4 C 0.001987 -0.021578 0.229663 4.568470 0.546980 -0.025215 5 C -0.000042 -0.000150 -0.047143 0.546980 5.042955 0.466899 6 C 0.000005 0.000353 0.003854 -0.025215 0.466899 5.017406 7 C 0.000000 -0.000013 0.000129 -0.030407 -0.015585 0.516089 8 C 0.000000 -0.000030 0.003921 -0.017610 -0.037390 -0.055430 9 C -0.000101 0.001978 -0.049045 0.517857 -0.050383 -0.035511 10 H 0.000004 0.000068 -0.006725 -0.040781 0.005271 0.000313 11 H -0.000000 0.000000 -0.000068 0.003273 0.000383 0.004635 12 O 0.000000 0.000000 0.000000 0.000026 0.002088 -0.036260 13 H -0.000000 -0.000000 -0.000000 -0.000011 -0.000085 0.002708 14 H -0.000000 0.000004 -0.000062 0.003356 -0.040394 0.352597 15 H 0.000699 -0.004974 -0.008265 -0.026865 0.336442 -0.034392 16 H 0.002994 -0.014426 0.286571 -0.022516 0.002948 -0.000018 17 O -0.065121 0.514338 -0.070302 -0.003761 -0.036365 0.001746 18 H 0.361799 -0.019267 0.003241 -0.000033 -0.000001 -0.000000 19 H 0.354260 -0.024127 0.002919 -0.000014 0.000002 -0.000000 20 H 0.354260 -0.024127 0.002919 -0.000014 0.000002 -0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 -0.000101 0.000004 -0.000000 0.000000 2 C -0.000013 -0.000030 0.001978 0.000068 0.000000 0.000000 3 N 0.000129 0.003921 -0.049045 -0.006725 -0.000068 0.000000 4 C -0.030407 -0.017610 0.517857 -0.040781 0.003273 0.000026 5 C -0.015585 -0.037390 -0.050383 0.005271 0.000383 0.002088 6 C 0.516089 -0.055430 -0.035511 0.000313 0.004635 -0.036260 7 C 4.543183 0.492254 -0.013481 0.003038 -0.039180 0.233270 8 C 0.492254 5.052268 0.471860 -0.034184 0.350547 -0.042357 9 C -0.013481 0.471860 5.031261 0.344673 -0.037576 0.003770 10 H 0.003038 -0.034184 0.344673 0.603500 -0.005404 -0.000033 11 H -0.039180 0.350547 -0.037576 -0.005404 0.598642 -0.004982 12 O 0.233270 -0.042357 0.003770 -0.000033 -0.004982 8.318446 13 H -0.018108 -0.001260 0.000342 -0.000005 0.003780 0.218677 14 H -0.036075 0.005559 0.000174 0.000012 -0.000148 -0.000464 15 H 0.003116 0.000122 0.004674 -0.000130 0.000006 -0.000021 16 H -0.000011 -0.000033 -0.001839 0.004704 -0.000003 -0.000000 17 O -0.000022 -0.000001 0.000255 0.000004 -0.000000 0.000000 18 H 0.000000 -0.000000 0.000001 0.000000 0.000000 -0.000000 19 H 0.000000 -0.000000 0.000002 -0.000001 0.000000 -0.000000 20 H 0.000000 -0.000000 0.000002 -0.000001 0.000000 -0.000000 13 14 15 16 17 18 1 C -0.000000 -0.000000 0.000699 0.002994 -0.065121 0.361799 2 C -0.000000 0.000004 -0.004974 -0.014426 0.514338 -0.019267 3 N -0.000000 -0.000062 -0.008265 0.286571 -0.070302 0.003241 4 C -0.000011 0.003356 -0.026865 -0.022516 -0.003761 -0.000033 5 C -0.000085 -0.040394 0.336442 0.002948 -0.036365 -0.000001 6 C 0.002708 0.352597 -0.034392 -0.000018 0.001746 -0.000000 7 C -0.018108 -0.036075 0.003116 -0.000011 -0.000022 0.000000 8 C -0.001260 0.005559 0.000122 -0.000033 -0.000001 -0.000000 9 C 0.000342 0.000174 0.004674 -0.001839 0.000255 0.000001 10 H -0.000005 0.000012 -0.000130 0.004704 0.000004 0.000000 11 H 0.003780 -0.000148 0.000006 -0.000003 -0.000000 0.000000 12 O 0.218677 -0.000464 -0.000021 -0.000000 0.000000 -0.000000 13 H 0.399785 -0.000195 0.000001 0.000000 -0.000000 0.000000 14 H -0.000195 0.568663 -0.004728 0.000002 0.000021 0.000000 15 H 0.000001 -0.004728 0.478811 -0.000148 0.032142 0.000021 16 H 0.000000 0.000002 -0.000148 0.414554 0.002202 -0.000151 17 O -0.000000 0.000021 0.032142 0.002202 8.103786 0.004616 18 H 0.000000 0.000000 0.000021 -0.000151 0.004616 0.490875 19 H 0.000000 -0.000000 -0.000021 0.000149 0.001144 -0.021404 20 H 0.000000 -0.000000 -0.000021 0.000149 0.001144 -0.021404 19 20 1 C 0.354260 0.354260 2 C -0.024127 -0.024127 3 N 0.002919 0.002919 4 C -0.000014 -0.000014 5 C 0.000002 0.000002 6 C -0.000000 -0.000000 7 C 0.000000 0.000000 8 C -0.000000 -0.000000 9 C 0.000002 0.000002 10 H -0.000001 -0.000001 11 H 0.000000 0.000000 12 O -0.000000 -0.000000 13 H 0.000000 0.000000 14 H -0.000000 -0.000000 15 H -0.000021 -0.000021 16 H 0.000149 0.000149 17 O 0.001144 0.001144 18 H -0.021404 -0.021404 19 H 0.534877 -0.025690 20 H -0.025690 0.534877 Mulliken charges: 1 1 C -0.529157 2 C 0.594186 3 N -0.736421 4 C 0.317192 5 C -0.176433 6 C -0.179778 7 C 0.361803 8 C -0.188237 9 C -0.188910 10 H 0.125676 11 H 0.126095 12 O -0.692161 13 H 0.394371 14 H 0.151679 15 H 0.223529 16 H 0.324874 17 O -0.485826 18 H 0.201706 19 H 0.177905 20 H 0.177905 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028359 2 C 0.594186 3 N -0.411547 4 C 0.317192 5 C 0.047096 6 C -0.028099 7 C 0.361803 8 C -0.062142 9 C -0.063234 12 O -0.297790 17 O -0.485826 Electronic spatial extent (au): = 2352.7297 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9606 Y= 2.5098 Z= -0.0000 Tot= 4.6889 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.6002 YY= -48.8269 ZZ= -67.1051 XY= -2.3871 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0894 YY= 9.6838 ZZ= -8.5944 XY= -2.3871 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.4021 YYY= 34.3955 ZZZ= 0.0000 XYY= 36.8080 XXY= -22.7110 XXZ= 0.0000 XZZ= -4.0125 YZZ= 5.0800 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -562.5584 YYYY= -2020.4084 ZZZZ= -70.9124 XXXY= 248.7079 XXXZ= 0.0000 YYYX= 49.4959 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -397.9636 XXZZ= -115.7937 YYZZ= -411.3495 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 84.4630 N-N= 5.537080733925D+02 E-N=-2.307744238020D+03 KE= 5.092399480815D+02 Symmetry A' KE= 4.892374880406D+02 Symmetry A" KE= 2.000246004086D+01 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 0.011047816 0.000000000 0.020534130 2 6 -0.013966900 -0.000000000 0.061559153 3 7 -0.037844126 0.000000000 -0.006619554 4 6 0.002197254 0.000000000 -0.030523009 5 6 0.012466337 0.000000000 0.023134202 6 6 0.022282835 0.000000000 -0.000910701 7 6 0.024446083 0.000000000 0.037140518 8 6 -0.020170186 0.000000000 -0.012125279 9 6 -0.018306407 -0.000000000 0.008620274 10 1 -0.001432247 0.000000000 0.001940318 11 1 -0.002265576 -0.000000000 -0.001975625 12 8 0.017651395 0.000000000 -0.025505372 13 1 -0.041863478 0.000000000 -0.049432477 14 1 0.003642437 -0.000000000 -0.001409313 15 1 0.010626043 0.000000000 0.009211006 16 1 -0.037888417 -0.000000000 0.023068484 17 8 0.064017323 -0.000000000 -0.053527196 18 1 -0.000603735 -0.000000000 0.004073028 19 1 0.002981774 0.001685843 -0.003626293 20 1 0.002981774 -0.001685843 -0.003626293 ------------------------------------------------------------------- Cartesian Forces: Max 0.064017323 RMS 0.020596491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082204430 RMS 0.022244522 Search for a local minimum. Step number 1 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00234 0.00237 Eigenvalues --- 0.00369 0.01289 0.01517 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.07243 0.07243 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22000 0.22978 0.24000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.28519 Eigenvalues --- 0.30367 0.30367 0.32377 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.37230 0.38396 0.38761 0.39877 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.74643 RFO step: Lambda=-1.05527793D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.580 Iteration 1 RMS(Cart)= 0.18269895 RMS(Int)= 0.00776454 Iteration 2 RMS(Cart)= 0.01630302 RMS(Int)= 0.00001555 Iteration 3 RMS(Cart)= 0.00002047 RMS(Int)= 0.00001079 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001079 ClnCor: largest displacement from symmetrization is 3.55D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01735 0.00000 -0.02577 -0.02577 2.88441 R2 2.05980 -0.00079 0.00000 -0.00101 -0.00101 2.05879 R3 2.05980 0.00399 0.00000 0.00510 0.00510 2.06491 R4 2.05980 0.00399 0.00000 0.00510 0.00510 2.06491 R5 2.87238 -0.07025 0.00000 -0.09961 -0.09961 2.77277 R6 2.40940 -0.08220 0.00000 -0.05599 -0.05599 2.35341 R7 2.87238 -0.04184 0.00000 -0.05932 -0.05932 2.81306 R8 2.02201 -0.04435 0.00000 -0.05385 -0.05385 1.96816 R9 2.69191 -0.01593 0.00000 -0.01722 -0.01723 2.67468 R10 2.69191 -0.02254 0.00000 -0.02468 -0.02469 2.66723 R11 2.69191 -0.02526 0.00000 -0.02787 -0.02788 2.66404 R12 2.05980 -0.01381 0.00000 -0.01766 -0.01766 2.04214 R13 2.69191 -0.03445 0.00000 -0.03850 -0.03849 2.65343 R14 2.05980 -0.00386 0.00000 -0.00494 -0.00494 2.05487 R15 2.69191 -0.03061 0.00000 -0.03437 -0.03436 2.65756 R16 2.83459 -0.07494 0.00000 -0.10129 -0.10129 2.73330 R17 2.69191 -0.02896 0.00000 -0.03223 -0.03223 2.65969 R18 2.05980 -0.00295 0.00000 -0.00377 -0.00377 2.05603 R19 2.05980 -0.00221 0.00000 -0.00283 -0.00283 2.05697 R20 1.98421 -0.06097 0.00000 -0.07015 -0.07015 1.91406 A1 1.91063 -0.00701 0.00000 -0.01550 -0.01548 1.89516 A2 1.91063 0.00393 0.00000 0.00869 0.00868 1.91931 A3 1.91063 0.00393 0.00000 0.00869 0.00868 1.91931 A4 1.91063 0.00132 0.00000 0.00269 0.00271 1.91335 A5 1.91063 0.00132 0.00000 0.00269 0.00271 1.91335 A6 1.91063 -0.00349 0.00000 -0.00724 -0.00728 1.90335 A7 2.09440 -0.03584 0.00000 -0.05850 -0.05850 2.03590 A8 2.09440 0.00064 0.00000 0.00104 0.00104 2.09544 A9 2.09440 0.03521 0.00000 0.05746 0.05746 2.15185 A10 2.09440 0.06960 0.00000 0.12405 0.12405 2.21845 A11 2.09440 -0.03375 0.00000 -0.05974 -0.05974 2.03465 A12 2.09440 -0.03584 0.00000 -0.06431 -0.06431 2.03008 A13 2.09440 0.04300 0.00000 0.06964 0.06966 2.16405 A14 2.09440 -0.03580 0.00000 -0.05897 -0.05896 2.03543 A15 2.09440 -0.00720 0.00000 -0.01067 -0.01069 2.08370 A16 2.09440 -0.00045 0.00000 0.00007 0.00005 2.09445 A17 2.09440 0.00297 0.00000 0.00596 0.00597 2.10036 A18 2.09440 -0.00252 0.00000 -0.00603 -0.00602 2.08837 A19 2.09440 0.00069 0.00000 0.00087 0.00087 2.09527 A20 2.09440 0.00027 0.00000 0.00092 0.00092 2.09531 A21 2.09440 -0.00096 0.00000 -0.00179 -0.00179 2.09261 A22 2.09440 0.00454 0.00000 0.00621 0.00623 2.10062 A23 2.09440 -0.01488 0.00000 -0.02369 -0.02370 2.07070 A24 2.09440 0.01034 0.00000 0.01748 0.01747 2.11186 A25 2.09440 -0.00254 0.00000 -0.00555 -0.00553 2.08886 A26 2.09440 0.00187 0.00000 0.00408 0.00407 2.09846 A27 2.09440 0.00068 0.00000 0.00147 0.00147 2.09586 A28 2.09440 0.00496 0.00000 0.00908 0.00907 2.10347 A29 2.09440 -0.00149 0.00000 -0.00237 -0.00237 2.09203 A30 2.09440 -0.00348 0.00000 -0.00671 -0.00671 2.08769 A31 2.09440 -0.04341 0.00000 -0.09486 -0.09486 1.99953 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.04720 -0.00027 0.00000 -0.00089 -0.00091 -1.04811 D4 2.09440 -0.00027 0.00000 -0.00089 -0.00091 2.09348 D5 1.04720 0.00027 0.00000 0.00089 0.00091 1.04811 D6 -2.09440 0.00027 0.00000 0.00089 0.00091 -2.09348 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D38 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.082204 0.000450 NO RMS Force 0.022245 0.000300 NO Maximum Displacement 0.483804 0.001800 NO RMS Displacement 0.180710 0.001200 NO Predicted change in Energy=-4.821602D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.188463 0.000000 0.000873 2 6 0 -0.066619 0.000000 1.505769 3 7 0 1.116387 0.000000 2.373772 4 6 0 1.138192 0.000000 3.862220 5 6 0 -0.023621 0.000000 4.670612 6 6 0 0.095015 0.000000 6.075359 7 6 0 1.365276 0.000000 6.673710 8 6 0 2.525363 0.000000 5.878770 9 6 0 2.409122 0.000000 4.476132 10 1 0 3.307764 0.000000 3.861898 11 1 0 3.508631 0.000000 6.344535 12 8 0 1.451553 0.000000 8.117537 13 1 0 2.396232 0.000000 8.482914 14 1 0 -0.797027 0.000000 6.697190 15 1 0 -1.004395 0.000000 4.216855 16 1 0 2.043094 0.000000 1.898438 17 8 0 -1.233586 0.000000 1.940674 18 1 0 -0.771644 0.000000 -0.514036 19 1 0 0.756306 0.889885 -0.281360 20 1 0 0.756306 -0.889885 -0.281360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526362 0.000000 3 N 2.547880 1.467287 0.000000 4 C 3.976429 2.646588 1.488608 0.000000 5 C 4.674552 3.165134 2.564194 1.415382 0.000000 6 C 6.075205 4.572447 3.839915 2.446671 1.409748 7 C 6.775813 5.362643 4.307135 2.820646 2.437507 8 C 6.325408 5.083454 3.777596 2.447595 2.820810 9 C 4.995925 3.866826 2.468012 1.411436 2.440504 10 H 4.963623 4.115556 2.648896 2.169572 3.428139 11 H 7.159997 6.016316 4.635708 3.432327 3.908813 12 O 8.214355 6.783827 5.753535 4.266839 3.749324 13 H 8.764660 7.399066 6.241764 4.788891 4.515455 14 H 6.768445 5.242551 4.727906 3.432510 2.169142 15 H 4.381486 2.868695 2.809746 2.171738 1.080654 16 H 2.653377 2.145944 1.041503 2.162241 3.457782 17 O 2.405213 1.245373 2.389549 3.052486 2.986064 18 H 1.089466 2.139317 3.450231 4.774839 5.238331 19 H 1.092701 2.159383 2.823346 4.255231 5.091385 20 H 1.092701 2.159383 2.823346 4.255231 5.091385 6 7 8 9 10 6 C 0.000000 7 C 1.404132 0.000000 8 C 2.438286 1.406318 0.000000 9 C 2.812937 2.432892 1.407447 0.000000 10 H 3.901431 3.417535 2.163313 1.088504 0.000000 11 H 3.424212 2.168485 1.088003 2.167913 2.490749 12 O 2.451670 1.446402 2.482971 3.765205 4.642842 13 H 3.330453 2.082327 2.607343 4.006803 4.710061 14 H 1.087388 2.162431 3.421709 3.900319 4.988806 15 H 2.159338 3.413426 3.901430 3.423350 4.326743 16 H 4.608870 4.823138 4.009442 2.603552 2.335501 17 O 4.342903 5.399604 5.444107 4.438228 4.931020 18 H 6.646144 7.498675 7.192929 5.917690 5.982505 19 H 6.452680 7.038163 6.470600 5.114433 4.946556 20 H 6.452680 7.038163 6.470600 5.114433 4.946556 11 12 13 14 15 11 H 0.000000 12 O 2.715715 0.000000 13 H 2.410414 1.012876 0.000000 14 H 4.320076 2.659605 3.658649 0.000000 15 H 4.989431 4.609447 5.455595 2.488988 0.000000 16 H 4.681407 6.247168 6.593938 5.576227 3.829131 17 O 6.471678 6.735251 7.481743 4.776508 2.287691 18 H 8.084599 8.913285 9.538372 7.211271 4.736614 19 H 7.229777 8.474475 8.960678 7.204505 4.911813 20 H 7.229777 8.474475 8.960678 7.204505 4.911813 16 17 18 19 20 16 H 0.000000 17 O 3.276952 0.000000 18 H 3.707126 2.497797 0.000000 19 H 2.683140 3.112716 1.783441 0.000000 20 H 2.683140 3.112716 1.783441 1.779770 0.000000 Stoichiometry C8H9NO2 Framework group CS[SG(C8H7NO2),X(H2)] Deg. of freedom 36 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.725592 1.775914 0.000000 2 6 0 -2.625732 0.717572 0.000000 3 7 0 -1.242212 1.206248 0.000000 4 6 0 0.000000 0.385966 0.000000 5 6 0 0.013651 -1.029349 0.000000 6 6 0 1.241235 -1.722478 0.000000 7 6 0 2.451080 -1.009832 0.000000 8 6 0 2.447572 0.396483 0.000000 9 6 0 1.223079 1.090401 0.000000 10 1 0 1.221645 2.178904 0.000000 11 1 0 3.386222 0.946654 0.000000 12 8 0 3.692731 -1.751708 0.000000 13 1 0 4.526695 -1.176885 0.000000 14 1 0 1.252664 -2.809806 0.000000 15 1 0 -0.913672 -1.584223 0.000000 16 1 0 -1.113064 2.239713 0.000000 17 8 0 -2.923603 -0.491654 0.000000 18 1 0 -4.691806 1.272560 0.000000 19 1 0 -3.638995 2.404088 0.889885 20 1 0 -3.638995 2.404088 -0.889885 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5153580 0.5139713 0.4496841 Standard basis: 6-31G(d) (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 137 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 557.3838045543 Hartrees. NAtoms= 20 NActive= 20 NUniq= 19 SFac= 1.11D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 183 RedAO= T EigKep= 4.56D-04 NBF= 137 46 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 137 46 Initial guess from the checkpoint file: "/scratch/webmo-13362/556296/Gau-27040.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.882735 0.000000 -0.000000 -0.469872 Ang= -56.05 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Keep R1 ints in memory in symmetry-blocked form, NReq=217120852. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -515.459749677 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0110 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 0.007452446 -0.000000000 0.011736402 2 6 -0.005701379 -0.000000000 0.038993163 3 7 -0.027898975 0.000000000 -0.004666851 4 6 0.002553384 0.000000000 -0.029815110 5 6 0.009564554 -0.000000000 0.004793772 6 6 0.007891290 0.000000000 -0.005339252 7 6 0.017743635 0.000000000 0.035902069 8 6 -0.009936510 0.000000000 -0.007751969 9 6 -0.008477413 0.000000000 0.006780566 10 1 -0.000327524 -0.000000000 0.000939456 11 1 -0.000628951 -0.000000000 -0.000734943 12 8 0.012286767 0.000000000 -0.023745968 13 1 -0.030191714 0.000000000 -0.025798103 14 1 0.001967147 -0.000000000 -0.000581547 15 1 0.000560678 0.000000000 -0.002023263 16 1 -0.021485682 0.000000000 0.012545708 17 8 0.040910869 -0.000000000 -0.007077077 18 1 -0.000481897 -0.000000000 0.001488028 19 1 0.002099638 0.000749592 -0.002822541 20 1 0.002099638 -0.000749592 -0.002822541 ------------------------------------------------------------------- Cartesian Forces: Max 0.040910869 RMS 0.013039137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060757908 RMS 0.012641591 Search for a local minimum. Step number 2 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.16D-02 DEPred=-4.82D-02 R= 8.64D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0002D-01 Trust test= 8.64D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.564 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.88051. Iteration 1 RMS(Cart)= 0.31681258 RMS(Int)= 0.02411533 Iteration 2 RMS(Cart)= 0.05165721 RMS(Int)= 0.00021389 Iteration 3 RMS(Cart)= 0.00067059 RMS(Int)= 0.00005880 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00005880 ClnCor: largest displacement from symmetrization is 3.05D-08 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88441 -0.00561 -0.04846 0.00000 -0.04846 2.83594 R2 2.05879 -0.00028 -0.00190 0.00000 -0.00190 2.05690 R3 2.06491 0.00243 0.00960 0.00000 0.00960 2.07451 R4 2.06491 0.00243 0.00960 0.00000 0.00960 2.07451 R5 2.77277 -0.06076 -0.18732 0.00000 -0.18732 2.58545 R6 2.35341 -0.04081 -0.10528 0.00000 -0.10528 2.24813 R7 2.81306 -0.04733 -0.11156 0.00000 -0.11156 2.70150 R8 1.96816 -0.02484 -0.10127 0.00000 -0.10127 1.86689 R9 2.67468 -0.01509 -0.03240 0.00000 -0.03248 2.64220 R10 2.66723 -0.01145 -0.04643 0.00000 -0.04647 2.62076 R11 2.66404 -0.01432 -0.05242 0.00000 -0.05245 2.61158 R12 2.04214 0.00034 -0.03321 0.00000 -0.03321 2.00893 R13 2.65343 -0.01237 -0.07238 0.00000 -0.07233 2.58109 R14 2.05487 -0.00195 -0.00928 0.00000 -0.00928 2.04558 R15 2.65756 -0.01079 -0.06461 0.00000 -0.06453 2.59302 R16 2.73330 -0.05052 -0.19047 0.00000 -0.19047 2.54284 R17 2.65969 -0.01371 -0.06060 0.00000 -0.06057 2.59912 R18 2.05603 -0.00088 -0.00710 0.00000 -0.00710 2.04893 R19 2.05697 -0.00080 -0.00532 0.00000 -0.00532 2.05166 R20 1.91406 -0.03747 -0.13192 0.00000 -0.13192 1.78213 A1 1.89516 -0.00333 -0.02910 0.00000 -0.02894 1.86622 A2 1.91931 0.00339 0.01632 0.00000 0.01628 1.93559 A3 1.91931 0.00339 0.01632 0.00000 0.01628 1.93559 A4 1.91335 -0.00016 0.00510 0.00000 0.00526 1.91861 A5 1.91335 -0.00016 0.00510 0.00000 0.00526 1.91861 A6 1.90335 -0.00312 -0.01369 0.00000 -0.01390 1.88945 A7 2.03590 -0.01295 -0.11001 0.00000 -0.11001 1.92589 A8 2.09544 0.01548 0.00196 0.00000 0.00196 2.09739 A9 2.15185 -0.00253 0.10805 0.00000 0.10805 2.25991 A10 2.21845 -0.00031 0.23329 0.00000 0.23329 2.45173 A11 2.03465 0.00149 -0.11235 0.00000 -0.11235 1.92230 A12 2.03008 -0.00118 -0.12094 0.00000 -0.12094 1.90915 A13 2.16405 -0.00636 0.13099 0.00000 0.13105 2.29510 A14 2.03543 0.00317 -0.11088 0.00000 -0.11081 1.92462 A15 2.08370 0.00319 -0.02011 0.00000 -0.02024 2.06347 A16 2.09445 -0.00155 0.00010 0.00000 -0.00001 2.09443 A17 2.10036 -0.00134 0.01123 0.00000 0.01128 2.11165 A18 2.08837 0.00289 -0.01132 0.00000 -0.01127 2.07711 A19 2.09527 -0.00006 0.00164 0.00000 0.00165 2.09692 A20 2.09531 0.00070 0.00172 0.00000 0.00171 2.09703 A21 2.09261 -0.00063 -0.00336 0.00000 -0.00337 2.08924 A22 2.10062 0.00143 0.01171 0.00000 0.01183 2.11246 A23 2.07070 -0.00850 -0.04456 0.00000 -0.04462 2.02607 A24 2.11186 0.00707 0.03285 0.00000 0.03279 2.14465 A25 2.08886 -0.00152 -0.01040 0.00000 -0.01029 2.07857 A26 2.09846 0.00117 0.00765 0.00000 0.00759 2.10605 A27 2.09586 0.00035 0.00276 0.00000 0.00270 2.09856 A28 2.10347 -0.00149 0.01707 0.00000 0.01705 2.12052 A29 2.09203 0.00135 -0.00445 0.00000 -0.00444 2.08758 A30 2.08769 0.00014 -0.01261 0.00000 -0.01261 2.07508 A31 1.99953 -0.02521 -0.17839 0.00000 -0.17839 1.82115 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04811 -0.00021 -0.00172 0.00000 -0.00187 -1.04998 D4 2.09348 -0.00021 -0.00172 0.00000 -0.00187 2.09161 D5 1.04811 0.00021 0.00172 0.00000 0.00187 1.04998 D6 -2.09348 0.00021 0.00172 0.00000 0.00187 -2.09161 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 D33 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.060758 0.000450 NO RMS Force 0.012642 0.000300 NO Maximum Displacement 1.000953 0.001800 NO RMS Displacement 0.335473 0.001200 NO Predicted change in Energy=-1.566719D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.532696 0.000000 0.143273 2 6 0 -0.164909 0.000000 1.471993 3 7 0 0.749760 0.000000 2.489460 4 6 0 0.810336 0.000000 3.917751 5 6 0 -0.196658 0.000000 4.887755 6 6 0 0.135945 0.000000 6.229125 7 6 0 1.447442 0.000000 6.610613 8 6 0 2.455115 0.000000 5.679247 9 6 0 2.130466 0.000000 4.342717 10 1 0 2.930328 0.000000 3.608589 11 1 0 3.494252 0.000000 5.988744 12 8 0 1.678024 0.000000 7.936320 13 1 0 2.618211 0.000000 8.009937 14 1 0 -0.641716 0.000000 6.982118 15 1 0 -1.223112 0.000000 4.611114 16 1 0 1.666932 0.000000 2.122348 17 8 0 -1.353462 0.000000 1.523292 18 1 0 -0.241962 0.000000 -0.621354 19 1 0 1.166562 0.889571 0.033729 20 1 0 1.166562 -0.889571 0.033729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500715 0.000000 3 N 2.356206 1.368159 0.000000 4 C 3.784675 2.633027 1.429575 0.000000 5 C 4.800215 3.415910 2.578280 1.398193 0.000000 6 C 6.098770 4.766636 3.789705 2.407749 1.381991 7 C 6.531711 5.385638 4.179793 2.767203 2.381450 8 C 5.860265 4.956361 3.617040 2.410014 2.767374 9 C 4.493128 3.675568 2.311041 1.386845 2.390099 10 H 4.213912 3.761055 2.450985 2.142416 3.378506 11 H 6.552889 5.812960 4.447160 3.390048 3.851622 12 O 7.876761 6.721900 5.525393 4.111178 3.578853 13 H 8.138414 7.105665 5.828103 4.473747 4.203750 14 H 6.938951 5.530717 4.703210 3.390989 2.141129 15 H 4.800465 3.312684 2.897178 2.148409 1.063080 16 H 2.281058 1.943862 0.987915 1.989278 3.334733 17 O 2.337101 1.189660 2.314524 3.227297 3.557781 18 H 1.088462 2.094764 3.265069 4.659485 5.509295 19 H 1.097781 2.152383 2.644934 4.000482 5.119695 20 H 1.097781 2.152383 2.644934 4.000482 5.119695 6 7 8 9 10 6 C 0.000000 7 C 1.365855 0.000000 8 C 2.383467 1.372169 0.000000 9 C 2.745296 2.368518 1.375395 0.000000 10 H 3.830899 3.348298 2.124489 1.085690 0.000000 11 H 3.366900 2.139194 1.084249 2.137597 2.446048 12 O 2.300549 1.345611 2.387101 3.621973 4.505277 13 H 3.054986 1.824502 2.336390 3.699514 4.412401 14 H 1.082476 2.121933 3.359737 3.827719 4.913267 15 H 2.113053 3.336144 3.830178 3.364301 4.272718 16 H 4.382869 4.493629 3.643181 2.268238 1.950663 17 O 4.935908 5.807400 5.637128 4.481842 4.764380 18 H 6.860895 7.426671 6.853598 5.501856 5.287329 19 H 6.343220 6.642713 5.858633 4.504201 4.084340 20 H 6.343220 6.642713 5.858633 4.504201 4.084340 11 12 13 14 15 11 H 0.000000 12 O 2.663031 0.000000 13 H 2.202877 0.943065 0.000000 14 H 4.253590 2.508326 3.418119 0.000000 15 H 4.914407 4.412889 5.129110 2.441246 0.000000 16 H 4.276462 5.813984 5.963946 5.380263 3.813963 17 O 6.590948 7.093436 7.605968 5.505031 3.090572 18 H 7.592938 8.770413 9.092843 7.613974 5.323662 19 H 6.455361 7.968933 8.155889 7.234730 5.239688 20 H 6.455361 7.968933 8.155889 7.234730 5.239688 16 17 18 19 20 16 H 0.000000 17 O 3.079228 0.000000 18 H 3.342421 2.415562 0.000000 19 H 2.324658 3.059519 1.790087 0.000000 20 H 2.324658 3.059519 1.790087 1.779142 0.000000 Stoichiometry C8H9NO2 Framework group CS[SG(C8H7NO2),X(H2)] Deg. of freedom 36 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.382128 3.656060 0.000000 2 6 0 -1.655303 2.180417 0.000000 3 7 0 -0.480514 1.479181 0.000000 4 6 0 0.000000 0.132783 0.000000 5 6 0 -0.674857 -1.091763 0.000000 6 6 0 0.039781 -2.274638 -0.000000 7 6 0 1.405430 -2.250950 -0.000000 8 6 0 2.092369 -1.063111 -0.000000 9 6 0 1.386761 0.117494 -0.000000 10 1 0 1.933562 1.055434 -0.000000 11 1 0 3.176553 -1.051251 -0.000000 12 8 0 2.017982 -3.449052 -0.000000 13 1 0 2.937846 -3.241157 -0.000000 14 1 0 -0.480230 -3.224029 -0.000000 15 1 0 -1.737203 -1.131255 0.000000 16 1 0 0.286947 2.101257 0.000000 17 8 0 -2.775445 1.779705 0.000000 18 1 0 -2.348357 4.157211 0.000000 19 1 0 -0.809066 3.948269 0.889571 20 1 0 -0.809066 3.948269 -0.889571 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7146810 0.5210515 0.4582771 Standard basis: 6-31G(d) (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 137 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 570.3110295301 Hartrees. NAtoms= 20 NActive= 20 NUniq= 19 SFac= 1.11D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 183 RedAO= T EigKep= 3.83D-04 NBF= 137 46 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 137 46 Initial guess from the checkpoint file: "/scratch/webmo-13362/556296/Gau-27040.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.945586 -0.000000 0.000000 0.325373 Ang= 37.98 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Keep R1 ints in memory in symmetry-blocked form, NReq=217120852. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -515.455792703 A.U. after 15 cycles NFock= 15 Conv=0.28D-08 -V/T= 2.0080 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 0.008157952 0.000000000 -0.013393299 2 6 0.031536419 -0.000000000 -0.004503937 3 7 -0.014467156 0.000000000 0.019540824 4 6 0.000665171 0.000000000 -0.017574336 5 6 0.000363066 -0.000000000 -0.013990209 6 6 -0.022384488 0.000000000 -0.009323830 7 6 -0.004697627 0.000000000 0.012062734 8 6 0.015350769 0.000000000 -0.004663458 9 6 0.011582734 0.000000000 0.002256001 10 1 0.002019825 -0.000000000 -0.000203545 11 1 0.003181558 -0.000000000 0.000904057 12 8 -0.010678249 -0.000000000 0.014585390 13 1 0.028435547 -0.000000000 0.014269445 14 1 -0.000692265 0.000000000 0.001710494 15 1 -0.014956034 0.000000000 -0.007702652 16 1 0.019665760 0.000000000 -0.006395291 17 8 -0.054980580 0.000000000 0.020758828 18 1 0.001946416 0.000000000 -0.003351350 19 1 -0.000024408 -0.000797942 -0.002492932 20 1 -0.000024408 0.000797942 -0.002492932 ------------------------------------------------------------------- Cartesian Forces: Max 0.054980580 RMS 0.012288123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055824461 RMS 0.013502891 Search for a local minimum. Step number 3 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00234 0.00237 Eigenvalues --- 0.00369 0.01269 0.01522 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.07015 0.07412 0.15914 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16599 0.19118 0.22002 0.22968 0.23872 Eigenvalues --- 0.24905 0.25000 0.25000 0.25357 0.28624 Eigenvalues --- 0.30350 0.31085 0.34236 0.34804 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.35072 Eigenvalues --- 0.37520 0.38203 0.38696 0.40422 0.41696 Eigenvalues --- 0.41790 0.41790 0.47058 0.77355 RFO step: Lambda=-1.35633551D-02 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.52563. Iteration 1 RMS(Cart)= 0.21627393 RMS(Int)= 0.01355143 Iteration 2 RMS(Cart)= 0.08074702 RMS(Int)= 0.00155314 Iteration 3 RMS(Cart)= 0.00287007 RMS(Int)= 0.00003222 Iteration 4 RMS(Cart)= 0.00000171 RMS(Int)= 0.00003221 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003221 ClnCor: largest displacement from symmetrization is 1.27D-09 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83594 0.02391 0.02547 0.02773 0.05321 2.88915 R2 2.05690 0.00097 0.00100 0.00086 0.00186 2.05876 R3 2.07451 -0.00041 -0.00505 0.00303 -0.00202 2.07249 R4 2.07451 -0.00041 -0.00505 0.00303 -0.00202 2.07249 R5 2.58545 0.01302 0.09846 -0.08254 0.01592 2.60137 R6 2.24813 0.05582 0.05534 0.00811 0.06345 2.31158 R7 2.70150 -0.00732 0.05864 -0.09018 -0.03154 2.66996 R8 1.86689 0.02063 0.05323 -0.00856 0.04467 1.91156 R9 2.64220 0.00037 0.01707 -0.01888 -0.00185 2.64036 R10 2.62076 0.02229 0.02443 0.01027 0.03468 2.65544 R11 2.61158 0.01304 0.02757 -0.00348 0.02406 2.63565 R12 2.00893 0.01645 0.01746 0.02198 0.03944 2.04837 R13 2.58109 0.03244 0.03802 0.02128 0.05932 2.64041 R14 2.04558 0.00169 0.00488 -0.00064 0.00424 2.04982 R15 2.59302 0.02530 0.03392 0.01583 0.04980 2.64282 R16 2.54284 0.03147 0.10012 -0.03541 0.06471 2.60755 R17 2.59912 0.01769 0.03184 0.00341 0.03527 2.63439 R18 2.04893 0.00331 0.00373 0.00304 0.00677 2.05570 R19 2.05166 0.00163 0.00279 0.00095 0.00375 2.05541 R20 1.78213 0.02946 0.06934 -0.01370 0.05564 1.83778 A1 1.86622 0.00428 0.01521 -0.00025 0.01484 1.88106 A2 1.93559 0.00238 -0.00856 0.01786 0.00925 1.94484 A3 1.93559 0.00238 -0.00856 0.01786 0.00925 1.94484 A4 1.91861 -0.00339 -0.00276 -0.01036 -0.01325 1.90536 A5 1.91861 -0.00339 -0.00276 -0.01036 -0.01325 1.90536 A6 1.88945 -0.00232 0.00731 -0.01483 -0.00750 1.88195 A7 1.92589 0.01487 0.05782 -0.00073 0.05709 1.98298 A8 2.09739 0.01321 -0.00103 0.05467 0.05364 2.15104 A9 2.25991 -0.02808 -0.05680 -0.05394 -0.11073 2.14917 A10 2.45173 -0.03863 -0.12262 -0.07417 -0.19680 2.25494 A11 1.92230 0.02060 0.05905 0.04480 0.10385 2.02616 A12 1.90915 0.01804 0.06357 0.02937 0.09294 2.00209 A13 2.29510 -0.04107 -0.06888 -0.08335 -0.15221 2.14290 A14 1.92462 0.03858 0.05825 0.07542 0.13369 2.05831 A15 2.06347 0.00249 0.01064 0.00793 0.01851 2.08198 A16 2.09443 0.00284 0.00001 -0.00062 -0.00069 2.09374 A17 2.11165 -0.00498 -0.00593 -0.01539 -0.02129 2.09036 A18 2.07711 0.00214 0.00592 0.01602 0.02198 2.09908 A19 2.09692 0.00421 -0.00087 0.00827 0.00739 2.10431 A20 2.09703 -0.00134 -0.00090 0.00007 -0.00082 2.09620 A21 2.08924 -0.00287 0.00177 -0.00834 -0.00657 2.08267 A22 2.11246 -0.01106 -0.00622 -0.01470 -0.02086 2.09160 A23 2.02607 0.01079 0.02346 0.00073 0.02415 2.05023 A24 2.14465 0.00027 -0.01724 0.01397 -0.00329 2.14136 A25 2.07857 0.00170 0.00541 0.00248 0.00797 2.08654 A26 2.10605 -0.00081 -0.00399 0.00020 -0.00383 2.10222 A27 2.09856 -0.00089 -0.00142 -0.00268 -0.00414 2.09442 A28 2.12052 -0.00017 -0.00896 -0.00337 -0.01232 2.10821 A29 2.08758 0.00133 0.00234 0.00710 0.00943 2.09702 A30 2.07508 -0.00116 0.00663 -0.00374 0.00288 2.07796 A31 1.82115 0.02140 0.09377 -0.02445 0.06931 1.89046 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04998 -0.00013 0.00098 -0.00254 -0.00150 -1.05149 D4 2.09161 -0.00013 0.00098 -0.00254 -0.00150 2.09011 D5 1.04998 0.00013 -0.00098 0.00254 0.00150 1.05149 D6 -2.09161 0.00013 -0.00098 0.00254 0.00150 -2.09011 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D35 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D36 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D37 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D40 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.055824 0.000450 NO RMS Force 0.013503 0.000300 NO Maximum Displacement 0.972739 0.001800 NO RMS Displacement 0.289461 0.001200 NO Predicted change in Energy=-2.016420D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.259579 0.000000 0.117520 2 6 0 -0.076774 0.000000 1.608933 3 7 0 1.032294 -0.000000 2.424379 4 6 0 1.103115 -0.000000 3.835487 5 6 0 -0.032224 0.000000 4.649869 6 6 0 0.106043 0.000000 6.037722 7 6 0 1.373624 -0.000000 6.625541 8 6 0 2.515266 -0.000000 5.817761 9 6 0 2.376038 -0.000000 4.430670 10 1 0 3.269286 -0.000000 3.810070 11 1 0 3.506955 -0.000000 6.264896 12 8 0 1.435993 -0.000000 8.003984 13 1 0 2.372107 -0.000000 8.267551 14 1 0 -0.773811 0.000000 6.672127 15 1 0 -1.017954 0.000000 4.198999 16 1 0 1.928864 -0.000000 1.955974 17 8 0 -1.222272 0.000000 2.038043 18 1 0 -0.679258 0.000000 -0.435182 19 1 0 0.841971 0.886290 -0.161922 20 1 0 0.841971 -0.886290 -0.161922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528871 0.000000 3 N 2.432836 1.376584 0.000000 4 C 3.812457 2.519857 1.412883 0.000000 5 C 4.541733 3.041263 2.466983 1.397216 0.000000 6 C 5.922193 4.432561 3.730173 2.417436 1.394723 7 C 6.602684 5.222069 4.215005 2.803137 2.424806 8 C 6.130324 4.942965 3.703275 2.433841 2.802441 9 C 4.804442 3.738781 2.414715 1.405196 2.418217 10 H 4.763745 4.005137 2.631401 2.166320 3.406645 11 H 6.952387 5.875466 4.568754 3.417671 3.890257 12 O 7.973724 6.571541 5.594190 4.181768 3.661386 13 H 8.419369 7.094661 5.994810 4.610156 4.343781 14 H 6.635569 5.110949 4.615775 3.401379 2.153945 15 H 4.276747 2.755769 2.711603 2.151993 1.083950 16 H 2.483229 2.035441 1.011554 2.052907 3.332107 17 O 2.425756 1.223234 2.287427 2.939086 2.870165 18 H 1.089447 2.131054 3.332642 4.627684 5.126051 19 H 1.096712 2.183010 2.740564 4.102802 4.970218 20 H 1.096712 2.183010 2.740564 4.102802 4.970218 6 7 8 9 10 6 C 0.000000 7 C 1.397245 0.000000 8 C 2.419244 1.398519 0.000000 9 C 2.781276 2.412943 1.394061 0.000000 10 H 3.868920 3.394173 2.144613 1.087674 0.000000 11 H 3.408492 2.163601 1.087831 2.154845 2.466304 12 O 2.373806 1.379854 2.438115 3.694896 4.577103 13 H 3.179180 1.921761 2.453970 3.836883 4.546874 14 H 1.084718 2.147940 3.398231 3.865964 4.953585 15 H 2.155057 3.407014 3.886390 3.401889 4.304844 16 H 4.470274 4.702462 3.906055 2.514773 2.287882 17 O 4.214481 5.271035 5.315586 4.321168 4.828474 18 H 6.520367 7.353103 7.021700 5.745550 5.797686 19 H 6.305767 6.865699 6.272323 4.922477 4.738575 20 H 6.305767 6.865699 6.272323 4.922477 4.738575 11 12 13 14 15 11 H 0.000000 12 O 2.704314 0.000000 13 H 2.301848 0.972511 0.000000 14 H 4.300093 2.580132 3.527348 0.000000 15 H 4.974206 4.527667 5.295812 2.485149 0.000000 16 H 4.588810 6.068060 6.327121 5.435674 3.703363 17 O 6.342860 6.531372 7.192101 4.655733 2.170593 18 H 7.900343 8.700219 9.222168 7.107938 4.646542 19 H 7.013676 8.235315 8.612947 7.078170 4.823118 20 H 7.013676 8.235315 8.612947 7.078170 4.823118 16 17 18 19 20 16 H 0.000000 17 O 3.152204 0.000000 18 H 3.538351 2.532135 0.000000 19 H 2.540144 3.144274 1.781661 0.000000 20 H 2.540144 3.144274 1.781661 1.772580 0.000000 Stoichiometry C8H9NO2 Framework group CS[SG(C8H7NO2),X(H2)] Deg. of freedom 36 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.386415 2.131807 0.000000 2 6 0 -2.462866 0.913405 0.000000 3 7 0 -1.124574 1.235834 0.000000 4 6 0 0.000000 0.380514 0.000000 5 6 0 -0.109059 -1.012439 -0.000000 6 6 0 1.041204 -1.801203 -0.000000 7 6 0 2.307614 -1.210867 -0.000000 8 6 0 2.425785 0.182651 0.000000 9 6 0 1.275484 0.970188 0.000000 10 1 0 1.376680 2.053145 0.000000 11 1 0 3.406815 0.652713 0.000000 12 8 0 3.401767 -2.051596 -0.000000 13 1 0 4.206622 -1.505716 -0.000000 14 1 0 0.959196 -2.882816 -0.000000 15 1 0 -1.089104 -1.475537 -0.000000 16 1 0 -0.904870 2.223241 0.000000 17 8 0 -2.873051 -0.239005 -0.000000 18 1 0 -4.414097 1.770194 0.000000 19 1 0 -3.224720 2.757205 0.886290 20 1 0 -3.224720 2.757205 -0.886290 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5782984 0.5455005 0.4747491 Standard basis: 6-31G(d) (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 137 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 570.1343475221 Hartrees. NAtoms= 20 NActive= 20 NUniq= 19 SFac= 1.11D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 183 RedAO= T EigKep= 4.23D-04 NBF= 137 46 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 137 46 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556296/Gau-27040.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.998803 0.000000 0.000000 0.048907 Ang= 5.61 deg. B after Tr= -0.000000 0.000000 0.000000 Rot= 0.960382 -0.000000 -0.000000 -0.278686 Ang= -32.36 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=217120852. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -515.479032655 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0094 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 -0.001671759 0.000000000 0.002376493 2 6 0.001051725 -0.000000000 0.002765643 3 7 0.004434970 -0.000000000 -0.002612991 4 6 0.004523656 0.000000000 -0.002235989 5 6 -0.005890828 -0.000000000 0.006859721 6 6 0.001729883 0.000000000 -0.003022743 7 6 -0.000279188 -0.000000000 0.007365527 8 6 -0.003075087 -0.000000000 -0.001719467 9 6 -0.002265318 0.000000000 0.000588319 10 1 0.000048987 0.000000000 -0.000709293 11 1 0.000250547 0.000000000 -0.000040104 12 8 0.003062685 -0.000000000 -0.005544230 13 1 -0.002751551 -0.000000000 -0.000130736 14 1 0.000224802 0.000000000 0.000870249 15 1 0.002817217 0.000000000 0.000600161 16 1 -0.000045336 0.000000000 -0.000077291 17 8 -0.001318355 -0.000000000 -0.004901141 18 1 -0.000209239 0.000000000 -0.001165673 19 1 -0.000318906 0.000091682 0.000366773 20 1 -0.000318906 -0.000091682 0.000366773 ------------------------------------------------------------------- Cartesian Forces: Max 0.007365527 RMS 0.002310498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006606734 RMS 0.001717326 Search for a local minimum. Step number 4 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 DE= -1.93D-02 DEPred=-2.02D-02 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 3.24D-01 DXNew= 8.4853D-01 9.7127D-01 Trust test= 9.56D-01 RLast= 3.24D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00234 0.00237 Eigenvalues --- 0.00369 0.01282 0.01516 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.06897 0.07276 0.15754 0.15898 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16023 Eigenvalues --- 0.16647 0.17934 0.22009 0.22934 0.23504 Eigenvalues --- 0.24838 0.24964 0.25151 0.26393 0.29259 Eigenvalues --- 0.30446 0.33100 0.33986 0.34801 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34897 0.35549 Eigenvalues --- 0.37640 0.38387 0.39349 0.40106 0.41712 Eigenvalues --- 0.41790 0.43936 0.46070 0.77002 RFO step: Lambda=-8.20592335D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.00862. Iteration 1 RMS(Cart)= 0.03033038 RMS(Int)= 0.00028316 Iteration 2 RMS(Cart)= 0.00040886 RMS(Int)= 0.00000240 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000240 ClnCor: largest displacement from symmetrization is 1.58D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88915 -0.00245 -0.00004 -0.00480 -0.00484 2.88431 R2 2.05876 0.00077 0.00000 0.00204 0.00204 2.06079 R3 2.07249 -0.00019 -0.00007 -0.00001 -0.00007 2.07241 R4 2.07249 -0.00019 -0.00007 -0.00001 -0.00007 2.07241 R5 2.60137 0.00236 0.00148 0.00023 0.00171 2.60307 R6 2.31158 -0.00048 0.00036 -0.00159 -0.00123 2.31035 R7 2.66996 0.00280 0.00123 0.00141 0.00264 2.67261 R8 1.91156 -0.00000 0.00049 -0.00205 -0.00156 1.91000 R9 2.64036 0.00603 0.00030 0.01148 0.01178 2.65213 R10 2.65544 -0.00331 0.00010 -0.00602 -0.00591 2.64952 R11 2.63565 -0.00125 0.00024 -0.00330 -0.00306 2.63259 R12 2.04837 -0.00281 -0.00005 -0.00624 -0.00629 2.04208 R13 2.64041 -0.00131 0.00011 -0.00190 -0.00179 2.63862 R14 2.04982 0.00033 0.00004 0.00061 0.00066 2.05048 R15 2.64282 -0.00108 0.00013 -0.00234 -0.00221 2.64061 R16 2.60755 -0.00565 0.00108 -0.01930 -0.01821 2.58933 R17 2.63439 -0.00104 0.00022 -0.00312 -0.00290 2.63149 R18 2.05570 0.00021 0.00000 0.00075 0.00075 2.05646 R19 2.05541 0.00044 0.00001 0.00112 0.00114 2.05654 R20 1.83778 -0.00268 0.00066 -0.00832 -0.00766 1.83012 A1 1.88106 0.00149 0.00012 0.00879 0.00891 1.88997 A2 1.94484 -0.00068 -0.00022 -0.00205 -0.00227 1.94258 A3 1.94484 -0.00068 -0.00022 -0.00205 -0.00227 1.94258 A4 1.90536 -0.00035 0.00007 -0.00256 -0.00249 1.90286 A5 1.90536 -0.00035 0.00007 -0.00256 -0.00249 1.90286 A6 1.88195 0.00054 0.00018 0.00028 0.00046 1.88242 A7 1.98298 -0.00153 0.00046 -0.00834 -0.00789 1.97509 A8 2.15104 -0.00507 -0.00048 -0.01526 -0.01574 2.13530 A9 2.14917 0.00661 0.00002 0.02360 0.02362 2.17280 A10 2.25494 0.00278 -0.00031 0.01617 0.01586 2.27080 A11 2.02616 -0.00147 0.00007 -0.00780 -0.00772 2.01843 A12 2.00209 -0.00130 0.00024 -0.00838 -0.00813 1.99396 A13 2.14290 0.00552 0.00018 0.01801 0.01819 2.16109 A14 2.05831 -0.00324 -0.00020 -0.00895 -0.00915 2.04917 A15 2.08198 -0.00228 0.00001 -0.00906 -0.00905 2.07293 A16 2.09374 0.00018 0.00001 0.00225 0.00225 2.09599 A17 2.09036 -0.00073 0.00009 -0.00516 -0.00507 2.08529 A18 2.09908 0.00055 -0.00009 0.00291 0.00282 2.10190 A19 2.10431 0.00071 -0.00008 0.00440 0.00431 2.10862 A20 2.09620 0.00050 -0.00001 0.00301 0.00300 2.09920 A21 2.08267 -0.00121 0.00009 -0.00740 -0.00731 2.07536 A22 2.09160 -0.00139 0.00008 -0.00806 -0.00799 2.08361 A23 2.05023 0.00087 0.00018 0.00387 0.00405 2.05427 A24 2.14136 0.00053 -0.00025 0.00419 0.00394 2.14530 A25 2.08654 0.00189 0.00002 0.00629 0.00632 2.09286 A26 2.10222 -0.00080 -0.00003 -0.00219 -0.00223 2.09999 A27 2.09442 -0.00109 0.00001 -0.00410 -0.00409 2.09033 A28 2.10821 0.00090 -0.00004 0.00419 0.00415 2.11236 A29 2.09702 -0.00102 -0.00004 -0.00442 -0.00447 2.09255 A30 2.07796 0.00012 0.00008 0.00024 0.00032 2.07828 A31 1.89046 0.00114 0.00094 0.00505 0.00599 1.89645 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 -1.05149 0.00012 0.00003 0.00123 0.00125 -1.05023 D4 2.09011 0.00012 0.00003 0.00123 0.00125 2.09136 D5 1.05149 -0.00012 -0.00003 -0.00123 -0.00125 1.05023 D6 -2.09011 -0.00012 -0.00003 -0.00123 -0.00125 -2.09136 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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D27 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D37 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D38 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.006607 0.000450 NO RMS Force 0.001717 0.000300 NO Maximum Displacement 0.118262 0.001800 NO RMS Displacement 0.030276 0.001200 NO Predicted change in Energy=-4.120470D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.283972 0.000000 0.113127 2 6 0 -0.088569 -0.000000 1.593276 3 7 0 1.007306 0.000000 2.427858 4 6 0 1.076771 0.000000 3.840434 5 6 0 -0.049408 -0.000000 4.677922 6 6 0 0.109380 -0.000000 6.061948 7 6 0 1.382272 -0.000000 6.635881 8 6 0 2.507741 0.000000 5.807689 9 6 0 2.351648 0.000000 4.423938 10 1 0 3.237491 0.000000 3.791778 11 1 0 3.506987 0.000000 6.238678 12 8 0 1.464279 -0.000000 8.003640 13 1 0 2.398733 0.000000 8.258008 14 1 0 -0.759234 -0.000000 6.712239 15 1 0 -1.037483 -0.000000 4.240372 16 1 0 1.907386 0.000000 1.968047 17 8 0 -1.249881 -0.000000 1.975462 18 1 0 -0.636639 -0.000000 -0.471441 19 1 0 0.874030 0.886409 -0.149178 20 1 0 0.874030 -0.886409 -0.149178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526311 0.000000 3 N 2.425117 1.377487 0.000000 4 C 3.810688 2.531350 1.414282 0.000000 5 C 4.576952 3.084894 2.485846 1.403448 0.000000 6 C 5.951382 4.473055 3.743379 2.423009 1.393106 7 C 6.614573 5.252736 4.224696 2.812091 2.425554 8 C 6.113361 4.949960 3.697913 2.432647 2.795601 9 C 4.781043 3.737286 2.406572 1.402066 2.414452 10 H 4.717599 3.986989 2.614192 2.161268 3.404256 11 H 6.921719 5.874332 4.557494 3.414312 3.883800 12 O 7.978302 6.595764 5.594476 4.181201 3.653991 13 H 8.414944 7.113742 5.993890 4.611133 4.337097 14 H 6.681059 5.162710 4.634283 3.408544 2.154599 15 H 4.333635 2.812038 2.732466 2.151748 1.080621 16 H 2.464994 2.030834 1.010727 2.048354 3.342524 17 O 2.412674 1.222584 2.302077 2.981850 2.957097 18 H 1.090526 2.136221 3.332941 4.639832 5.182739 19 H 1.096674 2.179097 2.728480 4.091922 4.993932 20 H 1.096674 2.179097 2.728480 4.091922 4.993932 6 7 8 9 10 6 C 0.000000 7 C 1.396299 0.000000 8 C 2.411801 1.397348 0.000000 9 C 2.776840 2.415032 1.392527 0.000000 10 H 3.865068 3.395697 2.143929 1.088276 0.000000 11 H 3.402200 2.161523 1.088229 2.151299 2.461697 12 O 2.367681 1.370215 2.431257 3.688046 4.569908 13 H 3.172351 1.914286 2.452742 3.834359 4.544307 14 H 1.085066 2.142866 3.389887 3.861852 4.950040 15 H 2.152541 3.404948 3.876222 3.394098 4.298446 16 H 4.471337 4.697278 3.886294 2.495751 2.257249 17 O 4.306618 5.352357 5.367093 4.355002 4.841023 18 H 6.575844 7.388506 7.022436 5.735381 5.760549 19 H 6.320483 6.861564 6.240112 4.886969 4.680043 20 H 6.320483 6.861564 6.240112 4.886969 4.680043 11 12 13 14 15 11 H 0.000000 12 O 2.699582 0.000000 13 H 2.303458 0.968457 0.000000 14 H 4.292423 2.571327 3.515986 0.000000 15 H 4.964416 4.518959 5.286679 2.487478 0.000000 16 H 4.560375 6.051836 6.309123 5.442262 3.719639 17 O 6.387707 6.611020 7.265175 4.762120 2.274848 18 H 7.886402 8.731601 9.242119 7.184726 4.728833 19 H 6.965838 8.222077 8.590181 7.108608 4.869061 20 H 6.965838 8.222077 8.590181 7.108608 4.869061 16 17 18 19 20 16 H 0.000000 17 O 3.157275 0.000000 18 H 3.524651 2.522578 0.000000 19 H 2.517178 3.132222 1.780926 0.000000 20 H 2.517178 3.132222 1.780926 1.772818 0.000000 Stoichiometry C8H9NO2 Framework group CS[SG(C8H7NO2),X(H2)] Deg. of freedom 36 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.322928 2.224275 0.000000 2 6 0 -2.457168 0.967260 0.000000 3 7 0 -1.106822 1.239355 0.000000 4 6 0 -0.000000 0.358935 0.000000 5 6 0 -0.114490 -1.039835 -0.000000 6 6 0 1.029863 -1.834317 -0.000000 7 6 0 2.301306 -1.257185 -0.000000 8 6 0 2.422310 0.134915 -0.000000 9 6 0 1.279944 0.931239 -0.000000 10 1 0 1.389980 2.013938 0.000000 11 1 0 3.405728 0.600888 -0.000000 12 8 0 3.382748 -2.098596 -0.000000 13 1 0 4.190734 -1.564679 -0.000000 14 1 0 0.944819 -2.916045 -0.000000 15 1 0 -1.095460 -1.493087 -0.000000 16 1 0 -0.857939 2.218960 0.000000 17 8 0 -2.936822 -0.157304 0.000000 18 1 0 -4.369782 1.918756 0.000000 19 1 0 -3.130380 2.840634 0.886409 20 1 0 -3.130380 2.840634 -0.886409 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5897306 0.5405377 0.4711836 Standard basis: 6-31G(d) (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 137 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 569.3479202684 Hartrees. NAtoms= 20 NActive= 20 NUniq= 19 SFac= 1.11D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 183 RedAO= T EigKep= 4.20D-04 NBF= 137 46 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 137 46 Initial guess from the checkpoint file: "/scratch/webmo-13362/556296/Gau-27040.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 -0.000000 0.000000 0.009994 Ang= 1.15 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Keep R1 ints in memory in symmetry-blocked form, NReq=217120852. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -515.479262027 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0094 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 -0.000474580 0.000000000 0.000074665 2 6 -0.000279956 -0.000000000 -0.000518864 3 7 0.000783797 0.000000000 0.000096928 4 6 0.000705047 0.000000000 0.000389211 5 6 -0.000840433 0.000000000 0.000653412 6 6 -0.000526060 0.000000000 -0.001951216 7 6 0.000263277 0.000000000 0.000393832 8 6 -0.000437281 0.000000000 -0.000105822 9 6 -0.000413196 -0.000000000 -0.000200496 10 1 0.000102885 0.000000000 -0.000139876 11 1 0.000174090 -0.000000000 0.000012772 12 8 -0.000454600 0.000000000 -0.000216395 13 1 0.000922198 -0.000000000 0.000787429 14 1 -0.000153324 -0.000000000 0.000206372 15 1 -0.000375981 0.000000000 -0.000757864 16 1 0.000431950 0.000000000 -0.000439334 17 8 0.000542199 0.000000000 0.001692763 18 1 0.000132620 -0.000000000 -0.000031423 19 1 -0.000051327 0.000057123 0.000026952 20 1 -0.000051327 -0.000057123 0.000026952 ------------------------------------------------------------------- Cartesian Forces: Max 0.001951216 RMS 0.000480330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005443548 RMS 0.000971403 Search for a local minimum. Step number 5 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 2 4 5 DE= -2.29D-04 DEPred=-4.12D-04 R= 5.57D-01 TightC=F SS= 1.41D+00 RLast= 5.36D-02 DXNew= 1.4270D+00 1.6083D-01 Trust test= 5.57D-01 RLast= 5.36D-02 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00234 0.00237 Eigenvalues --- 0.00369 0.01277 0.01513 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.06914 0.07227 0.14768 0.15969 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16010 0.16021 Eigenvalues --- 0.16485 0.20348 0.21984 0.22625 0.23341 Eigenvalues --- 0.24766 0.25021 0.25090 0.28139 0.29690 Eigenvalues --- 0.30342 0.32659 0.34419 0.34801 0.34812 Eigenvalues --- 0.34813 0.34813 0.34815 0.34891 0.37070 Eigenvalues --- 0.37621 0.38387 0.39634 0.40974 0.41300 Eigenvalues --- 0.41786 0.45084 0.51238 0.76088 RFO step: Lambda=-1.34877139D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.30509. Iteration 1 RMS(Cart)= 0.02096933 RMS(Int)= 0.00011418 Iteration 2 RMS(Cart)= 0.00023562 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 ClnCor: largest displacement from symmetrization is 4.03D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88431 -0.00020 0.00148 -0.00406 -0.00258 2.88173 R2 2.06079 -0.00010 -0.00062 0.00082 0.00020 2.06099 R3 2.07241 0.00001 0.00002 -0.00021 -0.00019 2.07223 R4 2.07241 0.00001 0.00002 -0.00021 -0.00019 2.07223 R5 2.60307 -0.00063 -0.00052 0.00100 0.00048 2.60355 R6 2.31035 0.00001 0.00037 0.00011 0.00049 2.31084 R7 2.67261 -0.00098 -0.00081 0.00066 -0.00015 2.67246 R8 1.91000 0.00058 0.00048 0.00119 0.00167 1.91166 R9 2.65213 0.00007 -0.00359 0.00661 0.00302 2.65515 R10 2.64952 -0.00073 0.00180 -0.00468 -0.00288 2.64664 R11 2.63259 -0.00107 0.00093 -0.00303 -0.00210 2.63049 R12 2.04208 0.00065 0.00192 -0.00194 -0.00002 2.04206 R13 2.63862 0.00109 0.00055 0.00083 0.00137 2.64000 R14 2.05048 0.00025 -0.00020 0.00094 0.00074 2.05122 R15 2.64061 0.00034 0.00068 -0.00037 0.00031 2.64091 R16 2.58933 0.00060 0.00556 -0.00688 -0.00132 2.58801 R17 2.63149 0.00018 0.00088 -0.00076 0.00012 2.63162 R18 2.05646 0.00016 -0.00023 0.00066 0.00043 2.05689 R19 2.05654 0.00016 -0.00035 0.00094 0.00059 2.05714 R20 1.83012 0.00110 0.00234 -0.00108 0.00126 1.83137 A1 1.88997 0.00015 -0.00272 0.00484 0.00213 1.89210 A2 1.94258 -0.00007 0.00069 -0.00208 -0.00139 1.94119 A3 1.94258 -0.00007 0.00069 -0.00208 -0.00139 1.94119 A4 1.90286 -0.00005 0.00076 -0.00106 -0.00029 1.90257 A5 1.90286 -0.00005 0.00076 -0.00106 -0.00029 1.90257 A6 1.88242 0.00009 -0.00014 0.00137 0.00123 1.88365 A7 1.97509 0.00201 0.00241 0.00325 0.00566 1.98074 A8 2.13530 0.00105 0.00480 -0.00519 -0.00039 2.13491 A9 2.17280 -0.00306 -0.00721 0.00195 -0.00526 2.16753 A10 2.27080 -0.00544 -0.00484 -0.01403 -0.01887 2.25193 A11 2.01843 0.00254 0.00236 0.00604 0.00840 2.02683 A12 1.99396 0.00291 0.00248 0.00799 0.01047 2.00443 A13 2.16109 -0.00333 -0.00555 -0.00131 -0.00686 2.15423 A14 2.04917 0.00238 0.00279 0.00222 0.00501 2.05418 A15 2.07293 0.00095 0.00276 -0.00091 0.00185 2.07478 A16 2.09599 -0.00028 -0.00069 -0.00028 -0.00096 2.09503 A17 2.08529 -0.00041 0.00155 -0.00432 -0.00277 2.08252 A18 2.10190 0.00069 -0.00086 0.00460 0.00374 2.10564 A19 2.10862 0.00002 -0.00131 0.00162 0.00031 2.10893 A20 2.09920 0.00006 -0.00092 0.00188 0.00096 2.10017 A21 2.07536 -0.00009 0.00223 -0.00351 -0.00128 2.07408 A22 2.08361 -0.00024 0.00244 -0.00356 -0.00112 2.08249 A23 2.05427 0.00020 -0.00123 0.00225 0.00102 2.05529 A24 2.14530 0.00003 -0.00120 0.00130 0.00010 2.14540 A25 2.09286 0.00014 -0.00193 0.00375 0.00182 2.09468 A26 2.09999 -0.00001 0.00068 -0.00121 -0.00053 2.09946 A27 2.09033 -0.00013 0.00125 -0.00254 -0.00129 2.08904 A28 2.11236 -0.00060 -0.00127 -0.00063 -0.00190 2.11046 A29 2.09255 0.00025 0.00136 -0.00145 -0.00008 2.09246 A30 2.07828 0.00036 -0.00010 0.00208 0.00198 2.08026 A31 1.89645 0.00095 -0.00183 0.00666 0.00483 1.90129 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.05023 -0.00001 -0.00038 0.00054 0.00016 -1.05007 D4 2.09136 -0.00001 -0.00038 0.00054 0.00016 2.09152 D5 1.05023 0.00001 0.00038 -0.00054 -0.00016 1.05007 D6 -2.09136 0.00001 0.00038 -0.00054 -0.00016 -2.09152 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 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D12 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D35 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D36 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D37 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D40 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.005444 0.000450 NO RMS Force 0.000971 0.000300 NO Maximum Displacement 0.067881 0.001800 NO RMS Displacement 0.021002 0.001200 NO Predicted change in Energy=-1.173501D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.264029 0.000000 0.118519 2 6 0 -0.076613 0.000000 1.604929 3 7 0 1.032378 -0.000000 2.422427 4 6 0 1.097268 -0.000000 3.835141 5 6 0 -0.038599 0.000000 4.662157 6 6 0 0.107428 0.000000 6.046472 7 6 0 1.375502 -0.000000 6.632706 8 6 0 2.507959 -0.000000 5.813820 9 6 0 2.365910 -0.000000 4.428492 10 1 0 3.257141 -0.000000 3.803404 11 1 0 3.503556 -0.000000 6.253737 12 8 0 1.445944 -0.000000 8.000408 13 1 0 2.377582 -0.000000 8.267327 14 1 0 -0.766784 0.000000 6.689879 15 1 0 -1.020951 0.000000 4.211934 16 1 0 1.929888 -0.000000 1.955706 17 8 0 -1.229930 0.000000 2.011383 18 1 0 -0.667705 0.000000 -0.448357 19 1 0 0.848404 0.886728 -0.154792 20 1 0 0.848404 -0.886728 -0.154792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524944 0.000000 3 N 2.428652 1.377738 0.000000 4 C 3.808880 2.520286 1.414204 0.000000 5 C 4.553705 3.057464 2.482616 1.405044 0.000000 6 C 5.930022 4.445354 3.740219 2.422761 1.391996 7 C 6.608329 5.233276 4.224238 2.811367 2.425437 8 C 6.121412 4.939107 3.698498 2.430066 2.794867 9 C 4.795182 3.733420 2.408860 1.400542 2.415835 10 H 4.747325 3.993395 2.618524 2.160106 3.405783 11 H 6.937970 5.867625 4.559129 3.411719 3.883295 12 O 7.970012 6.574216 5.593291 4.179835 3.653462 13 H 8.418443 7.100043 5.997703 4.613402 4.339951 14 H 6.651718 5.131573 4.631213 3.409431 2.154509 15 H 4.290364 2.772769 2.723692 2.151471 1.080609 16 H 2.479988 2.036931 1.011609 2.055610 3.346613 17 O 2.411399 1.222842 2.299346 2.956678 2.906178 18 H 1.090631 2.136673 3.336417 4.632870 5.149090 19 H 1.096576 2.176824 2.731701 4.094848 4.977555 20 H 1.096576 2.176824 2.731701 4.094848 4.977555 6 7 8 9 10 6 C 0.000000 7 C 1.397025 0.000000 8 C 2.411778 1.397510 0.000000 9 C 2.778237 2.416499 1.392592 0.000000 10 H 3.866787 3.397869 2.145471 1.088590 0.000000 11 H 3.402446 2.161535 1.088457 2.150757 2.462692 12 O 2.368436 1.369514 2.430852 3.688485 4.571135 13 H 3.175814 1.917329 2.456969 3.838853 4.549751 14 H 1.085458 2.143048 3.389900 3.863630 4.952142 15 H 2.153781 3.406336 3.875467 3.393777 4.297553 16 H 4.478362 4.709743 3.901181 2.510934 2.274993 17 O 4.250938 5.305177 5.332011 4.332722 4.831681 18 H 6.540920 7.369949 7.021375 5.743385 5.786353 19 H 6.308012 6.865439 6.258174 4.908727 4.717586 20 H 6.308012 6.865439 6.258174 4.908727 4.717586 11 12 13 14 15 11 H 0.000000 12 O 2.699005 0.000000 13 H 2.307025 0.969121 0.000000 14 H 4.292554 2.571702 3.517866 0.000000 15 H 4.963881 4.520852 5.291147 2.490946 0.000000 16 H 4.577063 6.064044 6.327479 5.448342 3.714568 17 O 6.356371 6.559628 7.221563 4.701364 2.210452 18 H 7.894142 8.709141 9.232384 7.138923 4.673659 19 H 6.993236 8.225000 8.605624 7.088345 4.832088 20 H 6.993236 8.225000 8.605624 7.088345 4.832088 16 17 18 19 20 16 H 0.000000 17 O 3.160308 0.000000 18 H 3.539351 2.523176 0.000000 19 H 2.531816 3.130187 1.780745 0.000000 20 H 2.531816 3.130187 1.780745 1.773456 0.000000 Stoichiometry C8H9NO2 Framework group CS[SG(C8H7NO2),X(H2)] Deg. of freedom 36 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.369122 2.152788 -0.000000 2 6 0 -2.458813 0.929354 -0.000000 3 7 0 -1.117274 1.243100 -0.000000 4 6 0 0.000000 0.376110 -0.000000 5 6 0 -0.107373 -1.024825 0.000000 6 6 0 1.040918 -1.811642 0.000000 7 6 0 2.309638 -1.226811 0.000000 8 6 0 2.420988 0.166256 0.000000 9 6 0 1.274506 0.956757 0.000000 10 1 0 1.376876 2.040523 -0.000000 11 1 0 3.401604 0.638623 0.000000 12 8 0 3.396256 -2.060377 0.000000 13 1 0 4.203721 -1.524471 0.000000 14 1 0 0.963529 -2.894338 0.000000 15 1 0 -1.087243 -1.480426 0.000000 16 1 0 -0.890303 2.228917 -0.000000 17 8 0 -2.897585 -0.212058 -0.000000 18 1 0 -4.404938 1.811380 -0.000000 19 1 0 -3.198069 2.774829 0.886728 20 1 0 -3.198069 2.774829 -0.886728 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5878758 0.5438754 0.4736865 Standard basis: 6-31G(d) (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 137 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 570.0484810951 Hartrees. NAtoms= 20 NActive= 20 NUniq= 19 SFac= 1.11D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 183 RedAO= T EigKep= 4.20D-04 NBF= 137 46 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 137 46 Initial guess from the checkpoint file: "/scratch/webmo-13362/556296/Gau-27040.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999974 0.000000 -0.000000 -0.007248 Ang= -0.83 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Keep R1 ints in memory in symmetry-blocked form, NReq=217120852. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -515.479369948 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0094 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 -0.000044411 -0.000000000 -0.000069781 2 6 0.000059115 0.000000000 -0.000536135 3 7 -0.000289241 -0.000000000 -0.000198314 4 6 -0.000269594 -0.000000000 0.000412739 5 6 0.000028309 0.000000000 0.000354689 6 6 -0.000248412 -0.000000000 -0.000702259 7 6 0.000700136 0.000000000 -0.000571530 8 6 0.000063807 0.000000000 0.000442319 9 6 0.000011454 0.000000000 -0.000286863 10 1 0.000000830 0.000000000 0.000111173 11 1 0.000039776 -0.000000000 0.000043959 12 8 -0.000363134 0.000000000 0.000694862 13 1 0.000354529 -0.000000000 0.000105289 14 1 -0.000032793 -0.000000000 0.000001510 15 1 -0.000048046 -0.000000000 -0.000066684 16 1 -0.000289958 0.000000000 0.000103626 17 8 0.000027657 -0.000000000 0.000211912 18 1 0.000118268 -0.000000000 0.000175198 19 1 0.000090854 0.000015540 -0.000112855 20 1 0.000090854 -0.000015540 -0.000112855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702259 RMS 0.000239690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000833948 RMS 0.000204525 Search for a local minimum. Step number 6 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= -1.08D-04 DEPred=-1.17D-04 R= 9.20D-01 TightC=F SS= 1.41D+00 RLast= 2.80D-02 DXNew= 1.4270D+00 8.3988D-02 Trust test= 9.20D-01 RLast= 2.80D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00234 0.00237 Eigenvalues --- 0.00369 0.01278 0.01513 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.06932 0.07219 0.15135 0.15992 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16006 0.16167 Eigenvalues --- 0.16560 0.21361 0.22399 0.23158 0.23791 Eigenvalues --- 0.24970 0.25031 0.25511 0.28226 0.29571 Eigenvalues --- 0.31189 0.33040 0.34535 0.34806 0.34811 Eigenvalues --- 0.34813 0.34813 0.34876 0.34933 0.37485 Eigenvalues --- 0.37807 0.38390 0.39442 0.40564 0.41516 Eigenvalues --- 0.42318 0.46689 0.50176 0.77459 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-1.09192092D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.88242 0.11758 Iteration 1 RMS(Cart)= 0.00253885 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000349 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 4.19D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88173 0.00017 0.00030 0.00016 0.00047 2.88219 R2 2.06099 -0.00019 -0.00002 -0.00049 -0.00052 2.06048 R3 2.07223 0.00009 0.00002 0.00020 0.00022 2.07245 R4 2.07223 0.00009 0.00002 0.00020 0.00022 2.07245 R5 2.60355 -0.00001 -0.00006 -0.00022 -0.00028 2.60327 R6 2.31084 0.00004 -0.00006 -0.00006 -0.00012 2.31072 R7 2.67246 0.00055 0.00002 0.00133 0.00134 2.67380 R8 1.91166 -0.00030 -0.00020 -0.00055 -0.00075 1.91091 R9 2.65515 -0.00015 -0.00035 -0.00025 -0.00060 2.65455 R10 2.64664 0.00034 0.00034 0.00034 0.00068 2.64732 R11 2.63049 -0.00027 0.00025 -0.00087 -0.00062 2.62987 R12 2.04206 0.00007 0.00000 0.00026 0.00027 2.04232 R13 2.64000 0.00062 -0.00016 0.00132 0.00116 2.64116 R14 2.05122 0.00003 -0.00009 0.00014 0.00005 2.05127 R15 2.64091 -0.00027 -0.00004 -0.00055 -0.00058 2.64033 R16 2.58801 0.00080 0.00016 0.00210 0.00226 2.59026 R17 2.63162 0.00033 -0.00001 0.00067 0.00066 2.63227 R18 2.05689 0.00005 -0.00005 0.00016 0.00011 2.05699 R19 2.05714 -0.00006 -0.00007 -0.00010 -0.00017 2.05696 R20 1.83137 0.00037 -0.00015 0.00097 0.00082 1.83219 A1 1.89210 -0.00017 -0.00025 -0.00089 -0.00114 1.89096 A2 1.94119 0.00015 0.00016 0.00065 0.00082 1.94201 A3 1.94119 0.00015 0.00016 0.00065 0.00082 1.94201 A4 1.90257 0.00001 0.00003 0.00002 0.00006 1.90263 A5 1.90257 0.00001 0.00003 0.00002 0.00006 1.90263 A6 1.88365 -0.00014 -0.00014 -0.00047 -0.00062 1.88303 A7 1.98074 -0.00004 -0.00066 0.00073 0.00006 1.98081 A8 2.13491 0.00026 0.00005 0.00119 0.00123 2.13614 A9 2.16753 -0.00022 0.00062 -0.00191 -0.00130 2.16624 A10 2.25193 0.00083 0.00222 0.00040 0.00262 2.25455 A11 2.02683 -0.00046 -0.00099 -0.00057 -0.00156 2.02527 A12 2.00443 -0.00038 -0.00123 0.00017 -0.00107 2.00336 A13 2.15423 0.00035 0.00081 -0.00002 0.00079 2.15502 A14 2.05418 -0.00030 -0.00059 -0.00024 -0.00083 2.05335 A15 2.07478 -0.00005 -0.00022 0.00025 0.00004 2.07482 A16 2.09503 -0.00011 0.00011 -0.00069 -0.00058 2.09445 A17 2.08252 0.00001 0.00033 -0.00023 0.00010 2.08262 A18 2.10564 0.00009 -0.00044 0.00092 0.00048 2.10611 A19 2.10893 0.00027 -0.00004 0.00087 0.00083 2.10977 A20 2.10017 -0.00015 -0.00011 -0.00049 -0.00061 2.09956 A21 2.07408 -0.00011 0.00015 -0.00037 -0.00022 2.07386 A22 2.08249 -0.00009 0.00013 -0.00022 -0.00009 2.08240 A23 2.05529 -0.00002 -0.00012 -0.00011 -0.00023 2.05507 A24 2.14540 0.00011 -0.00001 0.00032 0.00031 2.14572 A25 2.09468 -0.00021 -0.00021 -0.00063 -0.00084 2.09384 A26 2.09946 0.00008 0.00006 0.00022 0.00028 2.09974 A27 2.08904 0.00013 0.00015 0.00041 0.00056 2.08960 A28 2.11046 0.00019 0.00022 0.00041 0.00064 2.11110 A29 2.09246 -0.00000 0.00001 0.00019 0.00020 2.09267 A30 2.08026 -0.00019 -0.00023 -0.00061 -0.00084 2.07942 A31 1.90129 0.00001 -0.00057 0.00042 -0.00014 1.90114 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.05007 -0.00001 -0.00002 -0.00014 -0.00016 -1.05023 D4 2.09152 -0.00001 -0.00002 -0.00014 -0.00016 2.09136 D5 1.05007 0.00001 0.00002 0.00014 0.00016 1.05023 D6 -2.09152 0.00001 0.00002 0.00014 0.00016 -2.09136 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D27 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D38 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D39 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000834 0.000450 NO RMS Force 0.000205 0.000300 YES Maximum Displacement 0.006641 0.001800 NO RMS Displacement 0.002538 0.001200 NO Predicted change in Energy=-5.459777D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.266322 -0.000000 0.116824 2 6 0 -0.077814 -0.000000 1.602683 3 7 0 1.029113 -0.000000 2.422728 4 6 0 1.094383 -0.000000 3.836137 5 6 0 -0.040369 -0.000000 4.664141 6 6 0 0.107855 -0.000000 6.047891 7 6 0 1.376943 -0.000000 6.633393 8 6 0 2.508440 0.000000 5.813706 9 6 0 2.363985 0.000000 4.428278 10 1 0 3.254596 0.000000 3.802468 11 1 0 3.504594 0.000000 6.252499 12 8 0 1.448206 -0.000000 8.002248 13 1 0 2.380448 0.000000 8.268636 14 1 0 -0.765734 -0.000000 6.692192 15 1 0 -1.023360 -0.000000 4.214976 16 1 0 1.926653 -0.000000 1.956926 17 8 0 -1.231510 -0.000000 2.007869 18 1 0 -0.664511 -0.000000 -0.451006 19 1 0 0.851285 0.886624 -0.156044 20 1 0 0.851285 -0.886624 -0.156044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525191 0.000000 3 N 2.428794 1.377592 0.000000 4 C 3.810377 2.522372 1.414915 0.000000 5 C 4.557648 3.061687 2.483491 1.404725 0.000000 6 C 5.933183 4.449083 3.740391 2.421796 1.391666 7 C 6.610534 5.236827 4.225008 2.811492 2.426258 8 C 6.122218 4.941803 3.699613 2.431118 2.796055 9 C 4.794666 3.734483 2.409172 1.400899 2.415895 10 H 4.744866 3.992995 2.618484 2.160476 3.405771 11 H 6.937788 5.869789 4.560170 3.412905 3.884538 12 O 7.973503 6.578994 5.595238 4.181109 3.654971 13 H 8.421494 7.104785 6.000062 4.615302 4.341974 14 H 6.655870 5.135790 4.631393 3.408385 2.153868 15 H 4.296293 2.778152 2.724849 2.151361 1.080750 16 H 2.478442 2.035528 1.011211 2.055263 3.346369 17 O 2.412375 1.222780 2.298375 2.958436 2.911117 18 H 1.090358 2.135850 3.335672 4.633929 5.153085 19 H 1.096695 2.177716 2.732725 4.096670 4.981499 20 H 1.096695 2.177716 2.732725 4.096670 4.981499 6 7 8 9 10 6 C 0.000000 7 C 1.397640 0.000000 8 C 2.411980 1.397201 0.000000 9 C 2.777277 2.415944 1.392939 0.000000 10 H 3.865734 3.397016 2.145187 1.088497 0.000000 11 H 3.402895 2.161475 1.088513 2.151458 2.462752 12 O 2.369821 1.370708 2.431833 3.689433 4.571782 13 H 3.177481 1.918603 2.458264 3.840393 4.550910 14 H 1.085487 2.143484 3.389978 3.862700 4.951117 15 H 2.153886 3.407374 3.876796 3.394054 4.297799 16 H 4.477055 4.708665 3.900413 2.509748 2.273644 17 O 4.256252 5.310321 5.335881 4.334278 4.831743 18 H 6.544632 7.372669 7.022409 5.742751 5.783722 19 H 6.310911 6.867232 6.258608 4.908194 4.715064 20 H 6.310911 6.867232 6.258608 4.908194 4.715064 11 12 13 14 15 11 H 0.000000 12 O 2.700065 0.000000 13 H 2.308356 0.969555 0.000000 14 H 4.292904 2.572504 3.519039 0.000000 15 H 4.965266 4.522396 5.293210 2.490577 0.000000 16 H 4.576226 6.064225 6.328002 5.447173 3.715019 17 O 6.359840 6.566084 7.227963 4.707424 2.216901 18 H 7.894201 8.713270 9.236012 7.143915 4.679761 19 H 6.992536 8.228009 8.608116 7.092192 4.837996 20 H 6.992536 8.228009 8.608116 7.092192 4.837996 16 17 18 19 20 16 H 0.000000 17 O 3.158574 0.000000 18 H 3.537268 2.523401 0.000000 19 H 2.531237 3.131558 1.780657 0.000000 20 H 2.531237 3.131558 1.780657 1.773247 0.000000 Stoichiometry C8H9NO2 Framework group CS[SG(C8H7NO2),X(H2)] Deg. of freedom 36 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.363934 2.163183 0.000000 2 6 0 -2.458974 0.935480 0.000000 3 7 0 -1.116164 1.243088 0.000000 4 6 0 0.000000 0.373512 0.000000 5 6 0 -0.108938 -1.026983 -0.000000 6 6 0 1.038641 -1.814253 -0.000000 7 6 0 2.308733 -1.230931 -0.000000 8 6 0 2.421872 0.161682 -0.000000 9 6 0 1.275469 0.952908 -0.000000 10 1 0 1.379240 2.036447 0.000000 11 1 0 3.403021 0.633073 -0.000000 12 8 0 3.394948 -2.066980 -0.000000 13 1 0 4.203563 -1.532023 -0.000000 14 1 0 0.959988 -2.896887 -0.000000 15 1 0 -1.089406 -1.481629 -0.000000 16 1 0 -0.886335 2.227836 0.000000 17 8 0 -2.901433 -0.204441 0.000000 18 1 0 -4.400628 1.825329 0.000000 19 1 0 -3.190813 2.785009 0.886624 20 1 0 -3.190813 2.785009 -0.886624 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5888852 0.5432568 0.4732345 Standard basis: 6-31G(d) (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 137 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 569.8914441135 Hartrees. NAtoms= 20 NActive= 20 NUniq= 19 SFac= 1.11D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 183 RedAO= T EigKep= 4.20D-04 NBF= 137 46 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 137 46 Initial guess from the checkpoint file: "/scratch/webmo-13362/556296/Gau-27040.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001045 Ang= 0.12 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=217120852. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -515.479374983 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0094 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 -0.000012223 0.000000000 0.000032072 2 6 0.000079917 0.000000000 -0.000053947 3 7 -0.000036165 0.000000000 0.000168211 4 6 0.000149460 0.000000000 -0.000115078 5 6 -0.000064509 0.000000000 0.000120696 6 6 -0.000054986 -0.000000000 -0.000086409 7 6 0.000222829 -0.000000000 0.000109944 8 6 -0.000021524 0.000000000 0.000146801 9 6 -0.000087346 -0.000000000 -0.000181231 10 1 0.000009961 0.000000000 0.000021839 11 1 0.000002239 -0.000000000 -0.000026364 12 8 -0.000104063 0.000000000 -0.000089310 13 1 -0.000025943 0.000000000 -0.000066708 14 1 0.000006530 0.000000000 0.000037439 15 1 -0.000013540 0.000000000 -0.000045196 16 1 0.000090197 -0.000000000 0.000008089 17 8 -0.000153436 -0.000000000 0.000044537 18 1 -0.000008804 0.000000000 -0.000001656 19 1 0.000010703 -0.000006366 -0.000011863 20 1 0.000010703 0.000006366 -0.000011863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222829 RMS 0.000069807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000172140 RMS 0.000044376 Search for a local minimum. Step number 7 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= -5.04D-06 DEPred=-5.46D-06 R= 9.22D-01 TightC=F SS= 1.41D+00 RLast= 5.87D-03 DXNew= 1.4270D+00 1.7606D-02 Trust test= 9.22D-01 RLast= 5.87D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00234 0.00237 Eigenvalues --- 0.00369 0.01278 0.01513 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.06926 0.07223 0.14924 0.15725 0.15997 Eigenvalues --- 0.16000 0.16000 0.16003 0.16041 0.16173 Eigenvalues --- 0.16517 0.21208 0.22018 0.22795 0.23821 Eigenvalues --- 0.24528 0.25130 0.25725 0.28290 0.29667 Eigenvalues --- 0.31753 0.33985 0.34538 0.34780 0.34807 Eigenvalues --- 0.34813 0.34813 0.34866 0.35432 0.37453 Eigenvalues --- 0.38166 0.38421 0.38794 0.40468 0.41537 Eigenvalues --- 0.42781 0.49394 0.50488 0.77820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-5.24430807D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97537 0.01757 0.00707 Iteration 1 RMS(Cart)= 0.00023600 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.09D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88219 -0.00001 0.00001 -0.00001 -0.00000 2.88219 R2 2.06048 0.00001 0.00001 -0.00001 -0.00000 2.06048 R3 2.07245 0.00000 -0.00000 0.00003 0.00002 2.07248 R4 2.07245 0.00000 -0.00000 0.00003 0.00002 2.07248 R5 2.60327 0.00006 0.00000 0.00020 0.00021 2.60348 R6 2.31072 0.00016 -0.00000 0.00021 0.00021 2.31093 R7 2.67380 -0.00017 -0.00003 -0.00038 -0.00041 2.67340 R8 1.91091 0.00008 0.00001 0.00015 0.00016 1.91107 R9 2.65455 0.00006 -0.00001 0.00017 0.00016 2.65471 R10 2.64732 -0.00008 0.00000 -0.00017 -0.00016 2.64715 R11 2.62987 -0.00007 0.00003 -0.00024 -0.00021 2.62966 R12 2.04232 0.00003 -0.00001 0.00009 0.00008 2.04240 R13 2.64116 0.00004 -0.00004 0.00023 0.00019 2.64135 R14 2.05127 0.00002 -0.00001 0.00006 0.00006 2.05133 R15 2.64033 -0.00004 0.00001 -0.00014 -0.00013 2.64020 R16 2.59026 -0.00016 -0.00005 -0.00032 -0.00036 2.58990 R17 2.63227 0.00010 -0.00002 0.00028 0.00026 2.63254 R18 2.05699 -0.00001 -0.00001 -0.00000 -0.00001 2.05698 R19 2.05696 -0.00000 0.00000 -0.00001 -0.00001 2.05695 R20 1.83219 -0.00004 -0.00003 -0.00002 -0.00005 1.83215 A1 1.89096 -0.00001 0.00001 -0.00007 -0.00005 1.89090 A2 1.94201 0.00002 -0.00001 0.00014 0.00013 1.94213 A3 1.94201 0.00002 -0.00001 0.00014 0.00013 1.94213 A4 1.90263 -0.00000 0.00000 -0.00001 -0.00001 1.90262 A5 1.90263 -0.00000 0.00000 -0.00001 -0.00001 1.90262 A6 1.88303 -0.00002 0.00001 -0.00019 -0.00018 1.88285 A7 1.98081 0.00000 -0.00004 0.00005 0.00001 1.98082 A8 2.13614 -0.00001 -0.00003 -0.00000 -0.00003 2.13611 A9 2.16624 0.00001 0.00007 -0.00005 0.00002 2.16626 A10 2.25455 -0.00003 0.00007 -0.00005 0.00002 2.25457 A11 2.02527 0.00006 -0.00002 0.00026 0.00024 2.02551 A12 2.00336 -0.00003 -0.00005 -0.00021 -0.00026 2.00310 A13 2.15502 -0.00005 0.00003 -0.00014 -0.00012 2.15490 A14 2.05335 0.00001 -0.00002 0.00000 -0.00001 2.05334 A15 2.07482 0.00004 -0.00001 0.00014 0.00013 2.07494 A16 2.09445 -0.00003 0.00002 -0.00016 -0.00014 2.09431 A17 2.08262 -0.00002 0.00002 -0.00020 -0.00019 2.08243 A18 2.10611 0.00005 -0.00004 0.00037 0.00033 2.10644 A19 2.10977 0.00000 -0.00002 0.00011 0.00008 2.10985 A20 2.09956 0.00003 0.00001 0.00017 0.00017 2.09974 A21 2.07386 -0.00003 0.00001 -0.00027 -0.00026 2.07360 A22 2.08240 0.00003 0.00001 0.00004 0.00005 2.08245 A23 2.05507 -0.00012 -0.00000 -0.00043 -0.00043 2.05464 A24 2.14572 0.00009 -0.00001 0.00039 0.00038 2.14610 A25 2.09384 -0.00003 0.00001 -0.00012 -0.00012 2.09372 A26 2.09974 0.00004 -0.00000 0.00021 0.00020 2.09995 A27 2.08960 -0.00001 -0.00000 -0.00008 -0.00009 2.08952 A28 2.11110 -0.00002 -0.00000 -0.00000 -0.00000 2.11109 A29 2.09267 0.00003 -0.00000 0.00017 0.00017 2.09283 A30 2.07942 -0.00002 0.00001 -0.00017 -0.00016 2.07926 A31 1.90114 -0.00010 -0.00003 -0.00049 -0.00052 1.90062 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.05023 0.00000 0.00000 0.00002 0.00003 -1.05021 D4 2.09136 0.00000 0.00000 0.00002 0.00003 2.09139 D5 1.05023 -0.00000 -0.00000 -0.00002 -0.00003 1.05021 D6 -2.09136 -0.00000 -0.00000 -0.00002 -0.00003 -2.09139 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 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D38 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.000909 0.001800 YES RMS Displacement 0.000236 0.001200 YES Predicted change in Energy=-2.621539D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5252 -DE/DX = 0.0 ! ! R2 R(1,18) 1.0904 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0967 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0967 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3776 -DE/DX = 0.0001 ! ! R6 R(2,17) 1.2228 -DE/DX = 0.0002 ! ! R7 R(3,4) 1.4149 -DE/DX = -0.0002 ! ! R8 R(3,16) 1.0112 -DE/DX = 0.0001 ! ! R9 R(4,5) 1.4047 -DE/DX = 0.0001 ! ! R10 R(4,9) 1.4009 -DE/DX = -0.0001 ! ! R11 R(5,6) 1.3917 -DE/DX = -0.0001 ! ! R12 R(5,15) 1.0808 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3976 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0855 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3972 -DE/DX = 0.0 ! ! R16 R(7,12) 1.3707 -DE/DX = -0.0002 ! ! R17 R(8,9) 1.3929 -DE/DX = 0.0001 ! ! R18 R(8,11) 1.0885 -DE/DX = 0.0 ! ! R19 R(9,10) 1.0885 -DE/DX = 0.0 ! ! R20 R(12,13) 0.9696 -DE/DX = 0.0 ! ! A1 A(2,1,18) 108.344 -DE/DX = 0.0 ! ! A2 A(2,1,19) 111.2688 -DE/DX = 0.0 ! ! A3 A(2,1,20) 111.2688 -DE/DX = 0.0 ! ! A4 A(18,1,19) 109.0126 -DE/DX = 0.0 ! ! A5 A(18,1,20) 109.0126 -DE/DX = 0.0 ! ! A6 A(19,1,20) 107.8897 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.4919 -DE/DX = 0.0 ! ! A8 A(1,2,17) 122.3918 -DE/DX = 0.0 ! ! A9 A(3,2,17) 124.1163 -DE/DX = 0.0 ! ! A10 A(2,3,4) 129.1761 -DE/DX = 0.0 ! ! A11 A(2,3,16) 116.0396 -DE/DX = 0.0001 ! ! A12 A(4,3,16) 114.7842 -DE/DX = 0.0 ! ! A13 A(3,4,5) 123.4735 -DE/DX = -0.0001 ! ! A14 A(3,4,9) 117.6483 -DE/DX = 0.0 ! ! A15 A(5,4,9) 118.8783 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.0034 -DE/DX = 0.0 ! ! A17 A(4,5,15) 119.3252 -DE/DX = 0.0 ! ! A18 A(6,5,15) 120.6715 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.8806 -DE/DX = 0.0 ! ! A20 A(5,6,14) 120.296 -DE/DX = 0.0 ! ! A21 A(7,6,14) 118.8234 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.3128 -DE/DX = 0.0 ! ! A23 A(6,7,12) 117.7467 -DE/DX = -0.0001 ! ! A24 A(8,7,12) 122.9405 -DE/DX = 0.0001 ! ! A25 A(7,8,9) 119.968 -DE/DX = 0.0 ! ! A26 A(7,8,11) 120.3065 -DE/DX = 0.0 ! ! A27 A(9,8,11) 119.7255 -DE/DX = 0.0 ! ! A28 A(4,9,8) 120.9569 -DE/DX = 0.0 ! ! A29 A(4,9,10) 119.901 -DE/DX = 0.0 ! ! A30 A(8,9,10) 119.1421 -DE/DX = 0.0 ! ! A31 A(7,12,13) 108.9274 -DE/DX = -0.0001 ! ! D1 D(18,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(18,1,2,17) 0.0 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) -60.174 -DE/DX = 0.0 ! ! D4 D(19,1,2,17) 119.826 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) 60.174 -DE/DX = 0.0 ! ! D6 D(20,1,2,17) -119.826 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,16) 0.0 -DE/DX = 0.0 ! ! D9 D(17,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(17,2,3,16) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D13 D(16,3,4,5) 180.0 -DE/DX = 0.0 ! ! D14 D(16,3,4,9) 0.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D16 D(3,4,5,15) 0.0 -DE/DX = 0.0 ! ! D17 D(9,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(9,4,5,15) 180.0 -DE/DX = 0.0 ! ! D19 D(3,4,9,8) 180.0 -DE/DX = 0.0 ! ! D20 D(3,4,9,10) 0.0 -DE/DX = 0.0 ! ! D21 D(5,4,9,8) 0.0 -DE/DX = 0.0 ! ! D22 D(5,4,9,10) 180.0 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,14) 180.0 -DE/DX = 0.0 ! ! D25 D(15,5,6,7) 180.0 -DE/DX = 0.0 ! ! D26 D(15,5,6,14) 0.0 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D28 D(5,6,7,12) 180.0 -DE/DX = 0.0 ! ! D29 D(14,6,7,8) 180.0 -DE/DX = 0.0 ! ! D30 D(14,6,7,12) 0.0 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) 0.0 -DE/DX = 0.0 ! ! D32 D(6,7,8,11) 180.0 -DE/DX = 0.0 ! ! D33 D(12,7,8,9) 180.0 -DE/DX = 0.0 ! ! D34 D(12,7,8,11) 0.0 -DE/DX = 0.0 ! ! D35 D(6,7,12,13) 180.0 -DE/DX = 0.0 ! ! D36 D(8,7,12,13) 0.0 -DE/DX = 0.0 ! ! D37 D(7,8,9,4) 0.0 -DE/DX = 0.0 ! ! D38 D(7,8,9,10) 180.0 -DE/DX = 0.0 ! ! D39 D(11,8,9,4) 180.0 -DE/DX = 0.0 ! ! D40 D(11,8,9,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.266322 0.000000 0.116824 2 6 0 -0.077814 0.000000 1.602683 3 7 0 1.029113 -0.000000 2.422728 4 6 0 1.094383 -0.000000 3.836137 5 6 0 -0.040369 0.000000 4.664141 6 6 0 0.107855 0.000000 6.047891 7 6 0 1.376943 -0.000000 6.633393 8 6 0 2.508440 -0.000000 5.813706 9 6 0 2.363985 -0.000000 4.428278 10 1 0 3.254596 -0.000000 3.802468 11 1 0 3.504594 -0.000000 6.252499 12 8 0 1.448206 -0.000000 8.002248 13 1 0 2.380448 -0.000000 8.268636 14 1 0 -0.765734 0.000000 6.692192 15 1 0 -1.023360 0.000000 4.214976 16 1 0 1.926653 -0.000000 1.956926 17 8 0 -1.231510 0.000000 2.007869 18 1 0 -0.664511 0.000000 -0.451006 19 1 0 0.851285 0.886624 -0.156044 20 1 0 0.851285 -0.886624 -0.156044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525191 0.000000 3 N 2.428794 1.377592 0.000000 4 C 3.810377 2.522372 1.414915 0.000000 5 C 4.557648 3.061687 2.483491 1.404725 0.000000 6 C 5.933183 4.449083 3.740391 2.421796 1.391666 7 C 6.610534 5.236827 4.225008 2.811492 2.426258 8 C 6.122218 4.941803 3.699613 2.431118 2.796055 9 C 4.794666 3.734483 2.409172 1.400899 2.415895 10 H 4.744866 3.992995 2.618484 2.160476 3.405771 11 H 6.937788 5.869789 4.560170 3.412905 3.884538 12 O 7.973503 6.578994 5.595238 4.181109 3.654971 13 H 8.421494 7.104785 6.000062 4.615302 4.341974 14 H 6.655870 5.135790 4.631393 3.408385 2.153868 15 H 4.296293 2.778152 2.724849 2.151361 1.080750 16 H 2.478442 2.035528 1.011211 2.055263 3.346369 17 O 2.412375 1.222780 2.298375 2.958436 2.911117 18 H 1.090358 2.135850 3.335672 4.633929 5.153085 19 H 1.096695 2.177716 2.732725 4.096670 4.981499 20 H 1.096695 2.177716 2.732725 4.096670 4.981499 6 7 8 9 10 6 C 0.000000 7 C 1.397640 0.000000 8 C 2.411980 1.397201 0.000000 9 C 2.777277 2.415944 1.392939 0.000000 10 H 3.865734 3.397016 2.145187 1.088497 0.000000 11 H 3.402895 2.161475 1.088513 2.151458 2.462752 12 O 2.369821 1.370708 2.431833 3.689433 4.571782 13 H 3.177481 1.918603 2.458264 3.840393 4.550910 14 H 1.085487 2.143484 3.389978 3.862700 4.951117 15 H 2.153886 3.407374 3.876796 3.394054 4.297799 16 H 4.477055 4.708665 3.900413 2.509748 2.273644 17 O 4.256252 5.310321 5.335881 4.334278 4.831743 18 H 6.544632 7.372669 7.022409 5.742751 5.783722 19 H 6.310911 6.867232 6.258608 4.908194 4.715064 20 H 6.310911 6.867232 6.258608 4.908194 4.715064 11 12 13 14 15 11 H 0.000000 12 O 2.700065 0.000000 13 H 2.308356 0.969555 0.000000 14 H 4.292904 2.572504 3.519039 0.000000 15 H 4.965266 4.522396 5.293210 2.490577 0.000000 16 H 4.576226 6.064225 6.328002 5.447173 3.715019 17 O 6.359840 6.566084 7.227963 4.707424 2.216901 18 H 7.894201 8.713270 9.236012 7.143915 4.679761 19 H 6.992536 8.228009 8.608116 7.092192 4.837996 20 H 6.992536 8.228009 8.608116 7.092192 4.837996 16 17 18 19 20 16 H 0.000000 17 O 3.158574 0.000000 18 H 3.537268 2.523401 0.000000 19 H 2.531237 3.131558 1.780657 0.000000 20 H 2.531237 3.131558 1.780657 1.773247 0.000000 Stoichiometry C8H9NO2 Framework group CS[SG(C8H7NO2),X(H2)] Deg. of freedom 36 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.363934 2.163183 0.000000 2 6 0 -2.458974 0.935480 0.000000 3 7 0 -1.116164 1.243088 0.000000 4 6 0 0.000000 0.373512 0.000000 5 6 0 -0.108938 -1.026983 -0.000000 6 6 0 1.038641 -1.814253 -0.000000 7 6 0 2.308733 -1.230931 -0.000000 8 6 0 2.421872 0.161682 0.000000 9 6 0 1.275469 0.952908 0.000000 10 1 0 1.379240 2.036447 0.000000 11 1 0 3.403021 0.633073 0.000000 12 8 0 3.394948 -2.066980 -0.000000 13 1 0 4.203563 -1.532023 -0.000000 14 1 0 0.959988 -2.896887 -0.000000 15 1 0 -1.089406 -1.481629 -0.000000 16 1 0 -0.886335 2.227836 0.000000 17 8 0 -2.901433 -0.204441 -0.000000 18 1 0 -4.400628 1.825329 0.000000 19 1 0 -3.190813 2.785009 0.886624 20 1 0 -3.190813 2.785009 -0.886624 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5888852 0.5432568 0.4732345 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17634 -19.11644 -14.37489 -10.29368 -10.24538 Alpha occ. eigenvalues -- -10.23057 -10.19685 -10.19562 -10.19341 -10.18346 Alpha occ. eigenvalues -- -10.18283 -1.05563 -1.03521 -0.93865 -0.84406 Alpha occ. eigenvalues -- -0.75968 -0.74913 -0.71758 -0.63959 -0.61275 Alpha occ. eigenvalues -- -0.58087 -0.54487 -0.52745 -0.48347 -0.46309 Alpha occ. eigenvalues -- -0.45379 -0.44100 -0.42513 -0.41721 -0.40714 Alpha occ. eigenvalues -- -0.40139 -0.39185 -0.38536 -0.37632 -0.34130 Alpha occ. eigenvalues -- -0.34011 -0.28518 -0.25183 -0.25016 -0.20034 Alpha virt. eigenvalues -- -0.00216 -0.00016 0.05094 0.06642 0.06819 Alpha virt. eigenvalues -- 0.09892 0.12354 0.15014 0.16081 0.16375 Alpha virt. eigenvalues -- 0.17558 0.18326 0.19770 0.22116 0.23764 Alpha virt. eigenvalues -- 0.26327 0.29822 0.32001 0.32730 0.35221 Alpha virt. eigenvalues -- 0.37240 0.39893 0.49836 0.51336 0.51464 Alpha virt. eigenvalues -- 0.53084 0.53471 0.54445 0.55752 0.57703 Alpha virt. eigenvalues -- 0.58783 0.58842 0.59696 0.60818 0.61622 Alpha virt. eigenvalues -- 0.63308 0.63764 0.64806 0.67325 0.67492 Alpha virt. eigenvalues -- 0.71128 0.73165 0.75662 0.77739 0.81334 Alpha virt. eigenvalues -- 0.81810 0.82658 0.84997 0.85558 0.86124 Alpha virt. eigenvalues -- 0.87573 0.88788 0.89828 0.90795 0.94317 Alpha virt. eigenvalues -- 0.95027 0.96061 0.96607 0.98816 1.00062 Alpha virt. eigenvalues -- 1.03266 1.03847 1.06088 1.14835 1.16301 Alpha virt. eigenvalues -- 1.17812 1.24096 1.24397 1.27660 1.29207 Alpha virt. eigenvalues -- 1.29509 1.35171 1.37009 1.37657 1.38145 Alpha virt. eigenvalues -- 1.44791 1.45616 1.46446 1.49498 1.51305 Alpha virt. eigenvalues -- 1.53071 1.57524 1.65100 1.70831 1.73463 Alpha virt. eigenvalues -- 1.74338 1.78945 1.80675 1.81238 1.82671 Alpha virt. eigenvalues -- 1.83270 1.87234 1.87454 1.91521 1.94575 Alpha virt. eigenvalues -- 1.94988 1.96675 1.98220 2.02864 2.06190 Alpha virt. eigenvalues -- 2.06861 2.11902 2.13327 2.13393 2.15284 Alpha virt. eigenvalues -- 2.19802 2.25735 2.29589 2.30979 2.33408 Alpha virt. eigenvalues -- 2.34712 2.35828 2.40872 2.43130 2.43137 Alpha virt. eigenvalues -- 2.50062 2.53702 2.58459 2.62886 2.64752 Alpha virt. eigenvalues -- 2.68880 2.69621 2.72873 2.75618 2.81586 Alpha virt. eigenvalues -- 2.88358 2.95291 2.96403 2.98169 3.07669 Alpha virt. eigenvalues -- 3.29355 3.43594 3.93895 4.03587 4.09145 Alpha virt. eigenvalues -- 4.10271 4.12121 4.19196 4.23991 4.33137 Alpha virt. eigenvalues -- 4.40021 4.52142 4.77548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.346298 0.340223 -0.129819 0.005406 0.000428 0.000006 2 C 0.340223 4.335895 0.238851 -0.024622 -0.003506 0.000460 3 N -0.129819 0.238851 7.281943 0.230355 -0.063153 0.005022 4 C 0.005406 -0.024622 0.230355 4.535510 0.557172 -0.019332 5 C 0.000428 -0.003506 -0.063153 0.557172 4.996409 0.494037 6 C 0.000006 0.000460 0.005022 -0.019332 0.494037 4.988073 7 C 0.000000 -0.000004 0.000256 -0.035386 -0.017692 0.537731 8 C 0.000001 -0.000087 0.005540 -0.016472 -0.041157 -0.064575 9 C -0.000415 0.004959 -0.056340 0.512249 -0.060355 -0.038902 10 H -0.000007 0.000112 -0.009717 -0.044863 0.006096 0.000475 11 H -0.000000 0.000001 -0.000100 0.003552 0.000557 0.005256 12 O 0.000000 -0.000000 -0.000000 0.000178 0.002835 -0.050353 13 H -0.000000 -0.000000 -0.000000 -0.000030 -0.000164 0.006224 14 H -0.000000 -0.000002 -0.000092 0.003568 -0.040065 0.348636 15 H 0.000523 0.002395 -0.012689 -0.027886 0.339589 -0.039000 16 H 0.002277 -0.022282 0.295740 -0.028316 0.005197 -0.000025 17 O -0.075102 0.600091 -0.091561 -0.003331 -0.008954 0.000809 18 H 0.358607 -0.020481 0.004786 -0.000083 -0.000004 -0.000000 19 H 0.352157 -0.023030 0.002968 -0.000074 -0.000013 -0.000000 20 H 0.352157 -0.023030 0.002968 -0.000074 -0.000013 -0.000000 7 8 9 10 11 12 1 C 0.000000 0.000001 -0.000415 -0.000007 -0.000000 0.000000 2 C -0.000004 -0.000087 0.004959 0.000112 0.000001 -0.000000 3 N 0.000256 0.005540 -0.056340 -0.009717 -0.000100 -0.000000 4 C -0.035386 -0.016472 0.512249 -0.044863 0.003552 0.000178 5 C -0.017692 -0.041157 -0.060355 0.006096 0.000557 0.002835 6 C 0.537731 -0.064575 -0.038902 0.000475 0.005256 -0.050353 7 C 4.490730 0.502202 -0.010306 0.003210 -0.043643 0.283133 8 C 0.502202 5.070998 0.488102 -0.032403 0.343849 -0.060075 9 C -0.010306 0.488102 5.049257 0.340580 -0.033968 0.004808 10 H 0.003210 -0.032403 0.340580 0.614331 -0.006505 -0.000054 11 H -0.043643 0.343849 -0.033968 -0.006505 0.610510 -0.005391 12 O 0.283133 -0.060075 0.004808 -0.000054 -0.005391 8.230012 13 H -0.031680 -0.004745 0.000583 -0.000016 0.006966 0.242394 14 H -0.036783 0.007003 0.000325 0.000015 -0.000188 -0.001332 15 H 0.004038 0.000118 0.006084 -0.000159 0.000010 -0.000043 16 H -0.000023 0.000042 -0.005701 0.008660 -0.000017 -0.000000 17 O -0.000004 -0.000003 0.000318 0.000004 -0.000000 0.000000 18 H -0.000000 -0.000000 0.000003 0.000000 0.000000 -0.000000 19 H -0.000000 -0.000000 0.000003 -0.000005 0.000000 0.000000 20 H -0.000000 -0.000000 0.000003 -0.000005 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000000 -0.000000 0.000523 0.002277 -0.075102 0.358607 2 C -0.000000 -0.000002 0.002395 -0.022282 0.600091 -0.020481 3 N -0.000000 -0.000092 -0.012689 0.295740 -0.091561 0.004786 4 C -0.000030 0.003568 -0.027886 -0.028316 -0.003331 -0.000083 5 C -0.000164 -0.040065 0.339589 0.005197 -0.008954 -0.000004 6 C 0.006224 0.348636 -0.039000 -0.000025 0.000809 -0.000000 7 C -0.031680 -0.036783 0.004038 -0.000023 -0.000004 -0.000000 8 C -0.004745 0.007003 0.000118 0.000042 -0.000003 -0.000000 9 C 0.000583 0.000325 0.006084 -0.005701 0.000318 0.000003 10 H -0.000016 0.000015 -0.000159 0.008660 0.000004 0.000000 11 H 0.006966 -0.000188 0.000010 -0.000017 -0.000000 0.000000 12 O 0.242394 -0.001332 -0.000043 -0.000000 0.000000 -0.000000 13 H 0.375431 -0.000327 0.000004 -0.000000 -0.000000 0.000000 14 H -0.000327 0.580435 -0.005651 0.000003 -0.000001 0.000000 15 H 0.000004 -0.005651 0.517844 -0.000190 0.026567 0.000001 16 H -0.000000 0.000003 -0.000190 0.414129 0.003431 -0.000177 17 O -0.000000 -0.000001 0.026567 0.003431 8.029332 0.005418 18 H 0.000000 0.000000 0.000001 -0.000177 0.005418 0.499982 19 H 0.000000 0.000000 -0.000015 0.000771 0.001169 -0.020323 20 H 0.000000 0.000000 -0.000015 0.000771 0.001169 -0.020323 19 20 1 C 0.352157 0.352157 2 C -0.023030 -0.023030 3 N 0.002968 0.002968 4 C -0.000074 -0.000074 5 C -0.000013 -0.000013 6 C -0.000000 -0.000000 7 C -0.000000 -0.000000 8 C -0.000000 -0.000000 9 C 0.000003 0.000003 10 H -0.000005 -0.000005 11 H 0.000000 0.000000 12 O 0.000000 0.000000 13 H 0.000000 0.000000 14 H 0.000000 0.000000 15 H -0.000015 -0.000015 16 H 0.000771 0.000771 17 O 0.001169 0.001169 18 H -0.020323 -0.020323 19 H 0.546570 -0.029115 20 H -0.029115 0.546570 Mulliken charges: 1 1 C -0.552740 2 C 0.594057 3 N -0.704958 4 C 0.352478 5 C -0.167247 6 C -0.174543 7 C 0.354222 8 C -0.198339 9 C -0.201290 10 H 0.120249 11 H 0.119111 12 O -0.646112 13 H 0.405360 14 H 0.144455 15 H 0.188473 16 H 0.325709 17 O -0.489351 18 H 0.192595 19 H 0.168935 20 H 0.168935 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022274 2 C 0.594057 3 N -0.379249 4 C 0.352478 5 C 0.021226 6 C -0.030088 7 C 0.354222 8 C -0.079228 9 C -0.081040 12 O -0.240751 17 O -0.489351 Electronic spatial extent (au): = 2251.7262 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1619 Y= 4.2181 Z= -0.0000 Tot= 4.7399 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.3726 YY= -57.6847 ZZ= -66.0979 XY= -3.8022 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0124 YY= 2.7004 ZZ= -5.7128 XY= -3.8022 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 69.2769 YYY= 17.6939 ZZZ= 0.0000 XYY= -22.6680 XXY= 23.7025 XXZ= -0.0000 XZZ= -5.2270 YZZ= 0.3567 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1699.5796 YYYY= -770.4735 ZZZZ= -69.4535 XXXY= 298.9088 XXXZ= -0.0000 YYYX= 403.2268 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -479.1452 XXZZ= -351.1165 YYZZ= -147.9850 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 125.1502 N-N= 5.698914441135D+02 E-N=-2.340806018664D+03 KE= 5.106907129874D+02 Symmetry A' KE= 4.905730551409D+02 Symmetry A" KE= 2.011765784643D+01 B after Tr= 0.153941 0.000000 0.006929 Rot= 0.999987 -0.000000 0.005102 -0.000000 Ang= 0.58 deg. Final structure in terms of initial Z-matrix: C C,1,B1 N,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 C,8,B8,7,A7,6,D6,0 H,9,B9,8,A8,7,D7,0 H,8,B10,7,A9,6,D8,0 O,7,B11,6,A10,5,D9,0 H,12,B12,7,A11,6,D10,0 H,6,B13,5,A12,4,D11,0 H,5,B14,4,A13,9,D12,0 H,3,B15,4,A14,5,D13,0 O,2,B16,1,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.52519096 B2=1.37759234 B3=1.41491525 B4=1.40472529 B5=1.39166591 B6=1.39764016 B7=1.39720148 B8=1.39293892 B9=1.08849733 B10=1.08851343 B11=1.37070816 B12=0.96955531 B13=1.08548698 B14=1.08075019 B15=1.01121143 B16=1.22277978 B17=1.09035828 B18=1.0966948 B19=1.0966948 A1=113.49192978 A2=129.17611407 A3=123.47345576 A4=120.00335987 A5=120.88063348 A6=119.31282508 A7=119.96803486 A8=119.14211934 A9=120.30650536 A10=117.7467088 A11=108.92741601 A12=120.29595742 A13=119.32515273 A14=114.78424729 A15=122.39179395 A16=108.34396602 A17=111.26877726 A18=111.26877726 D1=180. D2=0. D3=180. D4=0. D5=0. D6=0. D7=180. D8=180. D9=180. D10=180. D11=180. D12=180. D13=180. D14=180. D15=180. D16=-60.17397715 D17=60.17397715 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C8H9N1O2\BESSELMAN\24-Dec-20 20\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C8H9O2N phenacetin isomer 1\\0,1\C,0.2663223512,0.,0.1168240211\C,-0.0778137693,0.,1.602 6832974\N,1.0291134858,0.,2.4227276292\C,1.094383122,0.,3.8361366473\C ,-0.0403688354,0.,4.6641409505\C,0.1078551099,0.,6.047890809\C,1.37694 32967,0.,6.633393328\C,2.5084398472,0.,5.8137058666\C,2.3639846936,0., 4.4282775741\H,3.2545963926,0.,3.8024683032\H,3.5045935352,0.,6.252498 8983\O,1.4482063252,0.,8.0022477571\H,2.3804482648,0.,8.2686355546\H,- 0.7657338592,0.,6.6921922157\H,-1.0233600448,0.,4.214975882\H,1.926653 2132,0.,1.9569261666\O,-1.231510155,0.,2.007868502\H,-0.6645107077,0., -0.4510060584\H,0.8512849001,0.8866236674,-0.1560436761\H,0.8512849001 ,-0.8866236674,-0.1560436761\\Version=ES64L-G16RevC.01\State=1-A'\HF=- 515.479375\RMSD=3.231e-09\RMSF=6.981e-05\Dipole=1.8138231,0.,-0.433057 9\Quadrupole=-0.6872391,-4.2473595,4.9345986,0.,-0.3212379,0.\PG=CS [S G(C8H7N1O2),X(H2)]\\@ The archive entry for this job was punched. HE THAT WALD REACHE THE SWEITE ROSE SULD NOW AND THEN BE SCRATCHED WT THE SCHARPE BREERES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 16 minutes 48.7 seconds. Elapsed time: 0 days 0 hours 1 minutes 33.4 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 08:39:37 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=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-13362/556296/Gau-27040.chk" --------------------------- C8H9O2N phenacetin isomer 1 --------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.2663223512,0.,0.1168240211 C,0,-0.0778137693,0.,1.6026832974 N,0,1.0291134858,0.,2.4227276292 C,0,1.094383122,0.,3.8361366473 C,0,-0.0403688354,0.,4.6641409505 C,0,0.1078551099,0.,6.047890809 C,0,1.3769432967,0.,6.633393328 C,0,2.5084398472,0.,5.8137058666 C,0,2.3639846936,0.,4.4282775741 H,0,3.2545963926,0.,3.8024683032 H,0,3.5045935352,0.,6.2524988983 O,0,1.4482063252,0.,8.0022477571 H,0,2.3804482648,0.,8.2686355546 H,0,-0.7657338592,0.,6.6921922157 H,0,-1.0233600448,0.,4.214975882 H,0,1.9266532132,0.,1.9569261666 O,0,-1.231510155,0.,2.007868502 H,0,-0.6645107077,0.,-0.4510060584 H,0,0.8512849001,0.8866236674,-0.1560436761 H,0,0.8512849001,-0.8866236674,-0.1560436761 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5252 calculate D2E/DX2 analytically ! ! R2 R(1,18) 1.0904 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0967 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.0967 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3776 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.2228 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4149 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.0112 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4047 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.4009 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3917 calculate D2E/DX2 analytically ! ! R12 R(5,15) 1.0808 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3976 calculate D2E/DX2 analytically ! ! R14 R(6,14) 1.0855 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3972 calculate D2E/DX2 analytically ! ! R16 R(7,12) 1.3707 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.3929 calculate D2E/DX2 analytically ! ! R18 R(8,11) 1.0885 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.0885 calculate D2E/DX2 analytically ! ! R20 R(12,13) 0.9696 calculate D2E/DX2 analytically ! ! A1 A(2,1,18) 108.344 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 111.2688 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 111.2688 calculate D2E/DX2 analytically ! ! A4 A(18,1,19) 109.0126 calculate D2E/DX2 analytically ! ! A5 A(18,1,20) 109.0126 calculate D2E/DX2 analytically ! ! A6 A(19,1,20) 107.8897 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.4919 calculate D2E/DX2 analytically ! ! A8 A(1,2,17) 122.3918 calculate D2E/DX2 analytically ! ! A9 A(3,2,17) 124.1163 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 129.1761 calculate D2E/DX2 analytically ! ! A11 A(2,3,16) 116.0396 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 114.7842 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 123.4735 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 117.6483 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 118.8783 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.0034 calculate D2E/DX2 analytically ! ! A17 A(4,5,15) 119.3252 calculate D2E/DX2 analytically ! ! A18 A(6,5,15) 120.6715 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.8806 calculate D2E/DX2 analytically ! ! A20 A(5,6,14) 120.296 calculate D2E/DX2 analytically ! ! A21 A(7,6,14) 118.8234 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 119.3128 calculate D2E/DX2 analytically ! ! A23 A(6,7,12) 117.7467 calculate D2E/DX2 analytically ! ! A24 A(8,7,12) 122.9405 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 119.968 calculate D2E/DX2 analytically ! ! A26 A(7,8,11) 120.3065 calculate D2E/DX2 analytically ! ! A27 A(9,8,11) 119.7255 calculate D2E/DX2 analytically ! ! A28 A(4,9,8) 120.9569 calculate D2E/DX2 analytically ! ! A29 A(4,9,10) 119.901 calculate D2E/DX2 analytically ! ! A30 A(8,9,10) 119.1421 calculate D2E/DX2 analytically ! ! A31 A(7,12,13) 108.9274 calculate D2E/DX2 analytically ! ! D1 D(18,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(18,1,2,17) 0.0 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) -60.174 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,17) 119.826 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,3) 60.174 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,17) -119.826 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,16) 0.0 calculate D2E/DX2 analytically ! ! D9 D(17,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(17,2,3,16) 180.0 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,9) 180.0 calculate D2E/DX2 analytically ! ! D13 D(16,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D14 D(16,3,4,9) 0.0 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D16 D(3,4,5,15) 0.0 calculate D2E/DX2 analytically ! ! D17 D(9,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(9,4,5,15) 180.0 calculate D2E/DX2 analytically ! ! D19 D(3,4,9,8) 180.0 calculate D2E/DX2 analytically ! ! D20 D(3,4,9,10) 0.0 calculate D2E/DX2 analytically ! ! D21 D(5,4,9,8) 0.0 calculate D2E/DX2 analytically ! ! D22 D(5,4,9,10) 180.0 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,14) 180.0 calculate D2E/DX2 analytically ! ! D25 D(15,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D26 D(15,5,6,14) 0.0 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,12) 180.0 calculate D2E/DX2 analytically ! ! D29 D(14,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D30 D(14,6,7,12) 0.0 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,9) 0.0 calculate D2E/DX2 analytically ! ! D32 D(6,7,8,11) 180.0 calculate D2E/DX2 analytically ! ! D33 D(12,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D34 D(12,7,8,11) 0.0 calculate D2E/DX2 analytically ! ! D35 D(6,7,12,13) 180.0 calculate D2E/DX2 analytically ! ! D36 D(8,7,12,13) 0.0 calculate D2E/DX2 analytically ! ! D37 D(7,8,9,4) 0.0 calculate D2E/DX2 analytically ! ! D38 D(7,8,9,10) 180.0 calculate D2E/DX2 analytically ! ! D39 D(11,8,9,4) 180.0 calculate D2E/DX2 analytically ! ! D40 D(11,8,9,10) 0.0 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 0.266322 0.000000 0.116824 2 6 0 -0.077814 0.000000 1.602683 3 7 0 1.029113 -0.000000 2.422728 4 6 0 1.094383 -0.000000 3.836137 5 6 0 -0.040369 0.000000 4.664141 6 6 0 0.107855 0.000000 6.047891 7 6 0 1.376943 -0.000000 6.633393 8 6 0 2.508440 -0.000000 5.813706 9 6 0 2.363985 -0.000000 4.428278 10 1 0 3.254596 -0.000000 3.802468 11 1 0 3.504594 -0.000000 6.252499 12 8 0 1.448206 -0.000000 8.002248 13 1 0 2.380448 -0.000000 8.268636 14 1 0 -0.765734 0.000000 6.692192 15 1 0 -1.023360 0.000000 4.214976 16 1 0 1.926653 -0.000000 1.956926 17 8 0 -1.231510 0.000000 2.007869 18 1 0 -0.664511 0.000000 -0.451006 19 1 0 0.851285 0.886624 -0.156044 20 1 0 0.851285 -0.886624 -0.156044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525191 0.000000 3 N 2.428794 1.377592 0.000000 4 C 3.810377 2.522372 1.414915 0.000000 5 C 4.557648 3.061687 2.483491 1.404725 0.000000 6 C 5.933183 4.449083 3.740391 2.421796 1.391666 7 C 6.610534 5.236827 4.225008 2.811492 2.426258 8 C 6.122218 4.941803 3.699613 2.431118 2.796055 9 C 4.794666 3.734483 2.409172 1.400899 2.415895 10 H 4.744866 3.992995 2.618484 2.160476 3.405771 11 H 6.937788 5.869789 4.560170 3.412905 3.884538 12 O 7.973503 6.578994 5.595238 4.181109 3.654971 13 H 8.421494 7.104785 6.000062 4.615302 4.341974 14 H 6.655870 5.135790 4.631393 3.408385 2.153868 15 H 4.296293 2.778152 2.724849 2.151361 1.080750 16 H 2.478442 2.035528 1.011211 2.055263 3.346369 17 O 2.412375 1.222780 2.298375 2.958436 2.911117 18 H 1.090358 2.135850 3.335672 4.633929 5.153085 19 H 1.096695 2.177716 2.732725 4.096670 4.981499 20 H 1.096695 2.177716 2.732725 4.096670 4.981499 6 7 8 9 10 6 C 0.000000 7 C 1.397640 0.000000 8 C 2.411980 1.397201 0.000000 9 C 2.777277 2.415944 1.392939 0.000000 10 H 3.865734 3.397016 2.145187 1.088497 0.000000 11 H 3.402895 2.161475 1.088513 2.151458 2.462752 12 O 2.369821 1.370708 2.431833 3.689433 4.571782 13 H 3.177481 1.918603 2.458264 3.840393 4.550910 14 H 1.085487 2.143484 3.389978 3.862700 4.951117 15 H 2.153886 3.407374 3.876796 3.394054 4.297799 16 H 4.477055 4.708665 3.900413 2.509748 2.273644 17 O 4.256252 5.310321 5.335881 4.334278 4.831743 18 H 6.544632 7.372669 7.022409 5.742751 5.783722 19 H 6.310911 6.867232 6.258608 4.908194 4.715064 20 H 6.310911 6.867232 6.258608 4.908194 4.715064 11 12 13 14 15 11 H 0.000000 12 O 2.700065 0.000000 13 H 2.308356 0.969555 0.000000 14 H 4.292904 2.572504 3.519039 0.000000 15 H 4.965266 4.522396 5.293210 2.490577 0.000000 16 H 4.576226 6.064225 6.328002 5.447173 3.715019 17 O 6.359840 6.566084 7.227963 4.707424 2.216901 18 H 7.894201 8.713270 9.236012 7.143915 4.679761 19 H 6.992536 8.228009 8.608116 7.092192 4.837996 20 H 6.992536 8.228009 8.608116 7.092192 4.837996 16 17 18 19 20 16 H 0.000000 17 O 3.158574 0.000000 18 H 3.537268 2.523401 0.000000 19 H 2.531237 3.131558 1.780657 0.000000 20 H 2.531237 3.131558 1.780657 1.773247 0.000000 Stoichiometry C8H9NO2 Framework group CS[SG(C8H7NO2),X(H2)] Deg. of freedom 36 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.363934 2.163183 0.000000 2 6 0 -2.458974 0.935480 0.000000 3 7 0 -1.116164 1.243088 0.000000 4 6 0 0.000000 0.373512 0.000000 5 6 0 -0.108938 -1.026983 0.000000 6 6 0 1.038641 -1.814253 0.000000 7 6 0 2.308733 -1.230931 0.000000 8 6 0 2.421872 0.161682 0.000000 9 6 0 1.275469 0.952908 0.000000 10 1 0 1.379240 2.036447 0.000000 11 1 0 3.403021 0.633073 0.000000 12 8 0 3.394948 -2.066980 0.000000 13 1 0 4.203563 -1.532023 0.000000 14 1 0 0.959988 -2.896887 0.000000 15 1 0 -1.089406 -1.481629 0.000000 16 1 0 -0.886335 2.227836 0.000000 17 8 0 -2.901433 -0.204441 0.000000 18 1 0 -4.400628 1.825329 0.000000 19 1 0 -3.190813 2.785009 0.886624 20 1 0 -3.190813 2.785009 -0.886624 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5888852 0.5432568 0.4732345 Standard basis: 6-31G(d) (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 137 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 569.8914441135 Hartrees. NAtoms= 20 NActive= 20 NUniq= 19 SFac= 1.11D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 183 RedAO= T EigKep= 4.20D-04 NBF= 137 46 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 137 46 Initial guess from the checkpoint file: "/scratch/webmo-13362/556296/Gau-27040.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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=217120852. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -515.479374983 A.U. after 1 cycles NFock= 1 Conv=0.24D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 183 NBasis= 183 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 183 NOA= 40 NOB= 40 NVA= 143 NVB= 143 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=217129294. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 60. 60 vectors produced by pass 0 Test12= 9.53D-15 1.67D-09 XBig12= 1.69D+02 8.19D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 9.53D-15 1.67D-09 XBig12= 2.86D+01 1.12D+00. 60 vectors produced by pass 2 Test12= 9.53D-15 1.67D-09 XBig12= 2.58D-01 7.01D-02. 60 vectors produced by pass 3 Test12= 9.53D-15 1.67D-09 XBig12= 8.89D-04 3.88D-03. 60 vectors produced by pass 4 Test12= 9.53D-15 1.67D-09 XBig12= 1.40D-06 1.30D-04. 47 vectors produced by pass 5 Test12= 9.53D-15 1.67D-09 XBig12= 1.20D-09 3.63D-06. 3 vectors produced by pass 6 Test12= 9.53D-15 1.67D-09 XBig12= 8.23D-13 1.12D-07. 1 vectors produced by pass 7 Test12= 9.53D-15 1.67D-09 XBig12= 6.67D-16 3.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 351 with 60 vectors. Isotropic polarizability for W= 0.000000 96.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17634 -19.11644 -14.37489 -10.29368 -10.24538 Alpha occ. eigenvalues -- -10.23057 -10.19685 -10.19562 -10.19341 -10.18346 Alpha occ. eigenvalues -- -10.18283 -1.05563 -1.03521 -0.93865 -0.84406 Alpha occ. eigenvalues -- -0.75968 -0.74913 -0.71758 -0.63959 -0.61275 Alpha occ. eigenvalues -- -0.58087 -0.54487 -0.52745 -0.48347 -0.46309 Alpha occ. eigenvalues -- -0.45379 -0.44100 -0.42513 -0.41721 -0.40714 Alpha occ. eigenvalues -- -0.40139 -0.39185 -0.38536 -0.37632 -0.34130 Alpha occ. eigenvalues -- -0.34011 -0.28518 -0.25183 -0.25016 -0.20034 Alpha virt. eigenvalues -- -0.00216 -0.00017 0.05094 0.06642 0.06819 Alpha virt. eigenvalues -- 0.09892 0.12354 0.15014 0.16081 0.16375 Alpha virt. eigenvalues -- 0.17558 0.18326 0.19770 0.22116 0.23764 Alpha virt. eigenvalues -- 0.26327 0.29822 0.32001 0.32730 0.35221 Alpha virt. eigenvalues -- 0.37240 0.39893 0.49836 0.51336 0.51464 Alpha virt. eigenvalues -- 0.53084 0.53471 0.54445 0.55752 0.57703 Alpha virt. eigenvalues -- 0.58783 0.58842 0.59696 0.60818 0.61622 Alpha virt. eigenvalues -- 0.63308 0.63764 0.64806 0.67325 0.67492 Alpha virt. eigenvalues -- 0.71128 0.73165 0.75662 0.77739 0.81334 Alpha virt. eigenvalues -- 0.81810 0.82658 0.84997 0.85558 0.86124 Alpha virt. eigenvalues -- 0.87573 0.88788 0.89828 0.90795 0.94317 Alpha virt. eigenvalues -- 0.95027 0.96061 0.96607 0.98816 1.00062 Alpha virt. eigenvalues -- 1.03266 1.03847 1.06088 1.14835 1.16301 Alpha virt. eigenvalues -- 1.17812 1.24096 1.24397 1.27660 1.29207 Alpha virt. eigenvalues -- 1.29509 1.35171 1.37009 1.37657 1.38145 Alpha virt. eigenvalues -- 1.44791 1.45616 1.46446 1.49498 1.51305 Alpha virt. eigenvalues -- 1.53071 1.57524 1.65100 1.70831 1.73463 Alpha virt. eigenvalues -- 1.74338 1.78945 1.80675 1.81238 1.82671 Alpha virt. eigenvalues -- 1.83270 1.87234 1.87454 1.91521 1.94575 Alpha virt. eigenvalues -- 1.94988 1.96675 1.98220 2.02864 2.06190 Alpha virt. eigenvalues -- 2.06861 2.11902 2.13327 2.13393 2.15284 Alpha virt. eigenvalues -- 2.19802 2.25735 2.29589 2.30979 2.33408 Alpha virt. eigenvalues -- 2.34712 2.35828 2.40872 2.43130 2.43137 Alpha virt. eigenvalues -- 2.50062 2.53702 2.58459 2.62886 2.64752 Alpha virt. eigenvalues -- 2.68880 2.69621 2.72873 2.75618 2.81586 Alpha virt. eigenvalues -- 2.88358 2.95291 2.96403 2.98169 3.07669 Alpha virt. eigenvalues -- 3.29355 3.43594 3.93895 4.03587 4.09145 Alpha virt. eigenvalues -- 4.10271 4.12120 4.19196 4.23991 4.33137 Alpha virt. eigenvalues -- 4.40021 4.52142 4.77548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.346298 0.340223 -0.129819 0.005406 0.000428 0.000006 2 C 0.340223 4.335895 0.238851 -0.024622 -0.003506 0.000460 3 N -0.129819 0.238851 7.281943 0.230355 -0.063153 0.005022 4 C 0.005406 -0.024622 0.230355 4.535510 0.557172 -0.019332 5 C 0.000428 -0.003506 -0.063153 0.557172 4.996410 0.494037 6 C 0.000006 0.000460 0.005022 -0.019332 0.494037 4.988073 7 C 0.000000 -0.000004 0.000256 -0.035386 -0.017692 0.537731 8 C 0.000001 -0.000087 0.005540 -0.016472 -0.041157 -0.064575 9 C -0.000415 0.004959 -0.056340 0.512249 -0.060355 -0.038902 10 H -0.000007 0.000112 -0.009717 -0.044863 0.006096 0.000475 11 H -0.000000 0.000001 -0.000100 0.003552 0.000557 0.005256 12 O 0.000000 -0.000000 -0.000000 0.000178 0.002835 -0.050353 13 H -0.000000 -0.000000 -0.000000 -0.000030 -0.000164 0.006224 14 H -0.000000 -0.000002 -0.000092 0.003568 -0.040065 0.348636 15 H 0.000523 0.002395 -0.012689 -0.027886 0.339589 -0.039000 16 H 0.002277 -0.022282 0.295740 -0.028316 0.005197 -0.000025 17 O -0.075102 0.600091 -0.091561 -0.003331 -0.008954 0.000809 18 H 0.358607 -0.020481 0.004786 -0.000083 -0.000004 -0.000000 19 H 0.352157 -0.023030 0.002968 -0.000074 -0.000013 -0.000000 20 H 0.352157 -0.023030 0.002968 -0.000074 -0.000013 -0.000000 7 8 9 10 11 12 1 C 0.000000 0.000001 -0.000415 -0.000007 -0.000000 0.000000 2 C -0.000004 -0.000087 0.004959 0.000112 0.000001 -0.000000 3 N 0.000256 0.005540 -0.056340 -0.009717 -0.000100 -0.000000 4 C -0.035386 -0.016472 0.512249 -0.044863 0.003552 0.000178 5 C -0.017692 -0.041157 -0.060355 0.006096 0.000557 0.002835 6 C 0.537731 -0.064575 -0.038902 0.000475 0.005256 -0.050353 7 C 4.490730 0.502202 -0.010306 0.003210 -0.043643 0.283133 8 C 0.502202 5.070997 0.488102 -0.032403 0.343849 -0.060075 9 C -0.010306 0.488102 5.049256 0.340580 -0.033968 0.004808 10 H 0.003210 -0.032403 0.340580 0.614331 -0.006505 -0.000054 11 H -0.043643 0.343849 -0.033968 -0.006505 0.610510 -0.005391 12 O 0.283133 -0.060075 0.004808 -0.000054 -0.005391 8.230012 13 H -0.031680 -0.004745 0.000583 -0.000016 0.006966 0.242394 14 H -0.036783 0.007003 0.000325 0.000015 -0.000188 -0.001332 15 H 0.004038 0.000118 0.006084 -0.000159 0.000010 -0.000043 16 H -0.000023 0.000042 -0.005701 0.008660 -0.000017 -0.000000 17 O -0.000004 -0.000003 0.000318 0.000004 -0.000000 0.000000 18 H -0.000000 -0.000000 0.000003 0.000000 0.000000 -0.000000 19 H -0.000000 -0.000000 0.000003 -0.000005 0.000000 0.000000 20 H -0.000000 -0.000000 0.000003 -0.000005 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000000 -0.000000 0.000523 0.002277 -0.075102 0.358607 2 C -0.000000 -0.000002 0.002395 -0.022282 0.600091 -0.020481 3 N -0.000000 -0.000092 -0.012689 0.295740 -0.091561 0.004786 4 C -0.000030 0.003568 -0.027886 -0.028316 -0.003331 -0.000083 5 C -0.000164 -0.040065 0.339589 0.005197 -0.008954 -0.000004 6 C 0.006224 0.348636 -0.039000 -0.000025 0.000809 -0.000000 7 C -0.031680 -0.036783 0.004038 -0.000023 -0.000004 -0.000000 8 C -0.004745 0.007003 0.000118 0.000042 -0.000003 -0.000000 9 C 0.000583 0.000325 0.006084 -0.005701 0.000318 0.000003 10 H -0.000016 0.000015 -0.000159 0.008660 0.000004 0.000000 11 H 0.006966 -0.000188 0.000010 -0.000017 -0.000000 0.000000 12 O 0.242394 -0.001332 -0.000043 -0.000000 0.000000 -0.000000 13 H 0.375431 -0.000327 0.000004 -0.000000 -0.000000 0.000000 14 H -0.000327 0.580435 -0.005651 0.000003 -0.000001 0.000000 15 H 0.000004 -0.005651 0.517844 -0.000190 0.026567 0.000001 16 H -0.000000 0.000003 -0.000190 0.414129 0.003431 -0.000177 17 O -0.000000 -0.000001 0.026567 0.003431 8.029332 0.005418 18 H 0.000000 0.000000 0.000001 -0.000177 0.005418 0.499982 19 H 0.000000 0.000000 -0.000015 0.000771 0.001169 -0.020323 20 H 0.000000 0.000000 -0.000015 0.000771 0.001169 -0.020323 19 20 1 C 0.352157 0.352157 2 C -0.023030 -0.023030 3 N 0.002968 0.002968 4 C -0.000074 -0.000074 5 C -0.000013 -0.000013 6 C -0.000000 -0.000000 7 C -0.000000 -0.000000 8 C -0.000000 -0.000000 9 C 0.000003 0.000003 10 H -0.000005 -0.000005 11 H 0.000000 0.000000 12 O 0.000000 0.000000 13 H 0.000000 0.000000 14 H 0.000000 0.000000 15 H -0.000015 -0.000015 16 H 0.000771 0.000771 17 O 0.001169 0.001169 18 H -0.020323 -0.020323 19 H 0.546570 -0.029115 20 H -0.029115 0.546570 Mulliken charges: 1 1 C -0.552740 2 C 0.594057 3 N -0.704958 4 C 0.352478 5 C -0.167248 6 C -0.174543 7 C 0.354222 8 C -0.198338 9 C -0.201289 10 H 0.120249 11 H 0.119111 12 O -0.646112 13 H 0.405360 14 H 0.144455 15 H 0.188473 16 H 0.325709 17 O -0.489351 18 H 0.192595 19 H 0.168935 20 H 0.168935 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022274 2 C 0.594057 3 N -0.379249 4 C 0.352478 5 C 0.021225 6 C -0.030088 7 C 0.354222 8 C -0.079228 9 C -0.081040 12 O -0.240752 17 O -0.489351 APT charges: 1 1 C -0.072583 2 C 1.134934 3 N -0.866577 4 C 0.349415 5 C -0.043905 6 C -0.077253 7 C 0.545823 8 C -0.096615 9 C -0.030385 10 H 0.014455 11 H 0.007403 12 O -0.757090 13 H 0.286203 14 H 0.039427 15 H 0.112297 16 H 0.166832 17 O -0.718037 18 H 0.021152 19 H -0.007749 20 H -0.007749 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.066928 2 C 1.134934 3 N -0.699745 4 C 0.349415 5 C 0.068392 6 C -0.037826 7 C 0.545823 8 C -0.089212 9 C -0.015930 12 O -0.470886 17 O -0.718037 Electronic spatial extent (au): = 2251.7261 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1620 Y= 4.2181 Z= 0.0000 Tot= 4.7399 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.3726 YY= -57.6847 ZZ= -66.0979 XY= -3.8022 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0125 YY= 2.7004 ZZ= -5.7128 XY= -3.8022 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 69.2769 YYY= 17.6939 ZZZ= 0.0000 XYY= -22.6680 XXY= 23.7025 XXZ= 0.0000 XZZ= -5.2270 YZZ= 0.3567 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1699.5794 YYYY= -770.4735 ZZZZ= -69.4535 XXXY= 298.9088 XXXZ= -0.0000 YYYX= 403.2267 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -479.1452 XXZZ= -351.1165 YYZZ= -147.9850 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 125.1502 N-N= 5.698914441135D+02 E-N=-2.340806024304D+03 KE= 5.106907150898D+02 Symmetry A' KE= 4.905730566529D+02 Symmetry A" KE= 2.011765843695D+01 Exact polarizability: 140.396 -17.902 107.303 0.000 -0.000 40.544 Approx polarizability: 206.258 -7.629 180.139 -0.000 0.000 60.652 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 --- -70.2091 -6.8258 0.0008 0.0010 0.0013 2.0541 Low frequencies --- 3.0687 48.1739 73.9936 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 24.9045690 6.6119097 77.2906219 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A" A" Frequencies -- -70.2090 48.1637 73.9934 Red. masses -- 1.0774 5.1774 3.7584 Frc consts -- 0.0031 0.0071 0.0121 IR Inten -- 0.0706 1.5890 3.6483 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.00 0.00 -0.01 -0.00 -0.00 0.32 2 6 -0.00 -0.00 0.01 -0.00 -0.00 0.06 0.00 0.00 -0.00 3 7 -0.00 -0.00 0.05 -0.00 -0.00 -0.22 0.00 0.00 -0.10 4 6 -0.00 -0.00 0.02 -0.00 -0.00 -0.13 0.00 0.00 -0.13 5 6 0.00 -0.00 0.00 0.00 -0.00 -0.27 -0.00 0.00 -0.08 6 6 0.00 -0.00 -0.01 0.00 -0.00 -0.19 -0.00 0.00 0.02 7 6 0.00 0.00 -0.01 0.00 0.00 0.03 -0.00 -0.00 0.05 8 6 -0.00 0.00 0.01 -0.00 0.00 0.15 0.00 -0.00 -0.06 9 6 -0.00 -0.00 0.02 -0.00 -0.00 0.08 0.00 0.00 -0.15 10 1 -0.00 -0.00 0.03 -0.00 -0.00 0.19 0.00 0.00 -0.21 11 1 -0.00 0.00 0.01 -0.00 0.00 0.32 0.00 -0.00 -0.06 12 8 0.00 0.00 -0.02 0.00 0.00 0.11 -0.00 -0.00 0.20 13 1 0.00 0.00 -0.01 0.00 0.00 0.27 -0.00 -0.00 0.20 14 1 0.00 -0.00 -0.02 0.00 -0.00 -0.29 -0.00 0.00 0.08 15 1 0.00 -0.00 -0.00 0.00 -0.00 -0.42 -0.00 0.00 -0.09 16 1 0.00 -0.00 0.08 -0.00 -0.00 -0.35 -0.00 0.00 0.05 17 8 -0.00 0.00 -0.02 -0.00 0.00 0.33 0.00 -0.00 -0.16 18 1 0.00 0.00 0.50 0.00 0.00 0.14 -0.00 -0.00 0.61 19 1 0.36 0.35 -0.35 0.09 0.11 -0.10 0.26 -0.02 0.28 20 1 -0.36 -0.35 -0.35 -0.09 -0.11 -0.10 -0.26 0.02 0.28 4 5 6 A' A" A' Frequencies -- 155.1259 179.3502 315.7085 Red. masses -- 5.0153 5.3000 6.8271 Frc consts -- 0.0711 0.1004 0.4009 IR Inten -- 3.7586 0.0026 4.5156 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 -0.21 -0.00 0.00 0.00 -0.12 0.19 0.00 0.00 2 6 0.08 -0.03 0.00 0.00 0.00 0.10 0.18 0.02 0.00 3 7 0.04 0.15 0.00 -0.00 -0.00 0.34 0.10 0.04 -0.00 4 6 0.06 0.16 0.00 -0.00 -0.00 0.02 -0.10 -0.12 -0.00 5 6 -0.03 0.17 -0.00 0.00 -0.00 -0.14 -0.16 -0.13 0.00 6 6 -0.11 0.08 -0.00 0.00 -0.00 -0.21 -0.12 -0.09 0.00 7 6 -0.07 -0.02 -0.00 0.00 -0.00 -0.07 -0.17 0.03 0.00 8 6 0.04 -0.03 0.00 -0.00 -0.00 -0.19 -0.19 0.01 -0.00 9 6 0.10 0.08 0.00 -0.00 -0.00 -0.14 -0.17 -0.05 0.00 10 1 0.18 0.07 0.00 -0.00 -0.00 -0.15 -0.26 -0.05 -0.00 11 1 0.08 -0.10 0.00 -0.00 0.00 -0.23 -0.19 0.01 -0.00 12 8 -0.16 -0.14 -0.00 0.00 0.00 0.27 -0.03 0.24 -0.00 13 1 -0.10 -0.23 -0.00 0.00 0.00 0.38 -0.15 0.43 0.00 14 1 -0.20 0.09 -0.00 0.00 -0.00 -0.24 -0.06 -0.09 0.00 15 1 -0.06 0.24 -0.00 0.00 -0.00 -0.13 -0.15 -0.13 0.00 16 1 -0.04 0.16 0.00 0.00 -0.00 0.37 0.21 0.01 0.00 17 8 0.25 -0.10 0.00 -0.00 0.00 0.03 0.36 -0.05 -0.00 18 1 -0.08 -0.44 0.00 0.00 -0.00 -0.35 0.17 0.06 -0.00 19 1 -0.29 -0.18 0.00 -0.21 0.03 -0.10 0.23 -0.00 -0.00 20 1 -0.29 -0.18 -0.00 0.21 -0.03 -0.10 0.23 -0.00 0.00 7 8 9 A' A" A" Frequencies -- 317.3739 332.2147 378.3977 Red. masses -- 4.0765 1.0965 5.9485 Frc consts -- 0.2419 0.0713 0.5018 IR Inten -- 2.2646 119.6048 0.6350 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.04 2 6 0.01 -0.19 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.11 3 7 -0.01 -0.11 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.20 4 6 0.06 0.06 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.28 5 6 -0.01 0.08 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.22 6 6 -0.05 0.09 0.00 0.00 -0.00 0.02 -0.00 -0.00 -0.20 7 6 -0.06 0.10 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.26 8 6 0.02 0.09 -0.00 0.00 -0.00 -0.02 -0.00 -0.00 -0.23 9 6 0.03 0.11 0.00 0.00 -0.00 0.00 0.00 -0.00 0.24 10 1 -0.00 0.12 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.33 11 1 0.04 0.05 -0.00 -0.00 -0.00 -0.08 -0.00 -0.00 -0.27 12 8 -0.17 -0.03 -0.00 0.00 -0.00 -0.07 0.00 0.00 0.18 13 1 -0.09 -0.16 0.00 0.00 0.00 0.99 0.00 0.00 0.15 14 1 -0.02 0.09 0.00 0.00 -0.00 0.06 -0.00 -0.00 -0.25 15 1 -0.04 0.14 0.00 0.00 -0.00 0.03 -0.00 -0.00 0.28 16 1 -0.14 -0.09 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.37 17 8 -0.09 -0.15 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 18 1 0.18 0.34 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.17 19 1 0.49 -0.06 -0.00 0.00 -0.00 0.00 0.14 -0.08 0.07 20 1 0.49 -0.06 0.00 -0.00 0.00 0.00 -0.14 0.08 0.07 10 11 12 A" A' A' Frequencies -- 422.0054 428.4750 507.4824 Red. masses -- 3.2686 3.9442 4.6904 Frc consts -- 0.3430 0.4266 0.7117 IR Inten -- 1.2720 9.7166 22.5575 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.04 -0.03 -0.00 0.04 0.15 0.00 2 6 0.00 -0.00 -0.02 -0.02 -0.06 -0.00 -0.14 -0.04 0.00 3 7 0.00 -0.00 -0.01 -0.01 0.02 0.00 -0.18 0.12 0.00 4 6 -0.00 -0.00 0.00 0.08 0.13 0.00 -0.16 0.11 -0.00 5 6 0.00 -0.00 0.23 -0.01 0.14 0.00 0.02 0.09 0.00 6 6 0.00 0.00 -0.23 -0.15 -0.09 -0.00 0.04 0.07 -0.00 7 6 0.00 0.00 -0.01 -0.10 -0.17 0.00 0.12 -0.09 -0.00 8 6 0.00 0.00 0.23 -0.04 -0.18 0.00 -0.08 -0.06 0.00 9 6 -0.00 0.00 -0.22 0.13 0.03 -0.00 -0.10 -0.03 0.00 10 1 -0.00 0.00 -0.45 0.31 0.01 -0.00 0.01 -0.04 0.00 11 1 -0.00 0.00 0.44 0.04 -0.35 0.00 -0.14 0.07 0.00 12 8 -0.00 -0.00 -0.01 0.17 0.18 -0.00 0.17 -0.13 0.00 13 1 -0.00 -0.00 0.14 -0.06 0.52 -0.00 0.16 -0.12 -0.00 14 1 0.00 0.00 -0.42 -0.37 -0.08 -0.00 -0.11 0.07 0.00 15 1 0.00 -0.00 0.45 -0.08 0.29 0.00 0.08 -0.05 0.00 16 1 0.00 -0.00 0.05 -0.12 0.04 -0.00 -0.22 0.13 -0.00 17 8 -0.00 0.00 0.01 -0.10 -0.04 -0.00 0.17 -0.16 -0.00 18 1 0.00 -0.00 0.02 0.02 0.03 0.00 -0.11 0.59 -0.00 19 1 0.02 -0.01 0.01 0.08 -0.04 -0.00 0.30 0.08 -0.01 20 1 -0.02 0.01 0.01 0.08 -0.04 0.00 0.30 0.08 0.01 13 14 15 A" A" A" Frequencies -- 521.8554 530.4538 612.0417 Red. masses -- 1.4027 2.3295 1.9827 Frc consts -- 0.2251 0.3862 0.4376 IR Inten -- 77.9185 2.5094 6.5888 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.03 2 6 0.00 0.00 0.12 -0.00 -0.00 -0.03 -0.00 0.00 0.26 3 7 0.00 -0.00 -0.13 -0.00 0.00 -0.07 0.00 -0.00 -0.05 4 6 0.00 0.00 -0.01 -0.00 0.00 0.23 0.00 -0.00 0.01 5 6 0.00 0.00 0.02 0.00 0.00 -0.05 -0.00 -0.00 0.03 6 6 -0.00 0.00 0.00 0.00 0.00 -0.04 -0.00 -0.00 -0.02 7 6 -0.00 -0.00 -0.04 0.00 -0.00 0.23 -0.00 0.00 0.03 8 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.04 0.00 0.00 -0.01 9 6 0.00 0.00 0.02 -0.00 -0.00 -0.04 0.00 -0.00 0.00 10 1 0.00 -0.00 0.00 -0.00 -0.00 -0.49 0.00 -0.00 -0.01 11 1 0.00 -0.00 0.02 -0.00 0.00 -0.48 0.00 -0.00 -0.06 12 8 -0.00 0.00 0.01 0.00 -0.00 -0.05 -0.00 0.00 -0.00 13 1 -0.00 0.00 0.02 0.00 -0.00 -0.06 -0.00 0.00 0.00 14 1 -0.00 0.00 0.06 -0.00 0.00 -0.45 0.00 -0.00 -0.13 15 1 0.00 -0.00 0.05 0.00 -0.00 -0.41 -0.00 0.00 -0.05 16 1 0.00 -0.00 0.93 -0.00 0.00 0.18 0.00 -0.00 -0.70 17 8 -0.00 0.00 -0.02 0.00 -0.00 0.01 0.00 0.00 -0.11 18 1 0.00 -0.00 -0.12 -0.00 0.00 0.03 -0.00 -0.00 -0.23 19 1 -0.14 0.13 -0.07 0.03 -0.03 0.01 -0.26 0.30 -0.14 20 1 0.14 -0.13 -0.07 -0.03 0.03 0.01 0.26 -0.30 -0.14 16 17 18 A' A' A" Frequencies -- 635.2041 661.1974 712.1604 Red. masses -- 5.4775 6.0595 4.3478 Frc consts -- 1.3021 1.5608 1.2992 IR Inten -- 0.7744 2.2993 0.1834 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.25 -0.00 -0.11 0.15 -0.00 -0.00 -0.00 0.01 2 6 -0.13 0.01 -0.00 -0.10 -0.03 -0.00 -0.00 0.00 0.02 3 7 -0.06 -0.11 -0.00 -0.03 -0.03 -0.00 -0.00 0.00 -0.03 4 6 0.14 -0.01 0.00 0.01 -0.09 0.00 0.00 -0.00 0.31 5 6 0.23 -0.07 -0.00 -0.25 -0.04 -0.00 0.00 -0.00 -0.17 6 6 0.06 -0.25 -0.00 -0.10 0.19 -0.00 0.00 -0.00 0.16 7 6 -0.11 0.00 0.00 -0.00 0.08 0.00 -0.00 0.00 -0.31 8 6 -0.02 0.01 -0.00 0.36 -0.02 0.00 -0.00 0.00 0.16 9 6 0.10 0.17 -0.00 0.19 -0.27 -0.00 -0.00 0.00 -0.16 10 1 0.13 0.17 -0.00 0.12 -0.27 -0.00 0.00 0.00 -0.43 11 1 0.08 -0.20 -0.00 0.37 -0.05 0.00 -0.00 -0.00 0.38 12 8 -0.16 0.07 -0.00 -0.03 0.13 -0.00 -0.00 0.00 0.03 13 1 -0.14 0.04 -0.00 -0.08 0.19 -0.00 -0.00 -0.00 0.07 14 1 0.13 -0.25 -0.00 0.04 0.18 0.00 0.00 -0.00 0.43 15 1 0.17 0.06 0.00 -0.23 -0.07 0.00 0.00 0.00 -0.39 16 1 -0.04 -0.11 0.00 -0.02 -0.03 0.00 0.00 0.00 -0.16 17 8 0.14 -0.10 0.00 0.06 -0.10 0.00 0.00 -0.00 -0.01 18 1 -0.25 0.44 0.00 -0.18 0.36 0.00 -0.00 0.00 -0.01 19 1 -0.08 0.23 -0.00 0.00 0.13 -0.00 -0.02 0.03 -0.01 20 1 -0.08 0.23 0.00 0.00 0.13 0.00 0.02 -0.03 -0.01 19 20 21 A' A" A" Frequencies -- 798.8324 801.1786 856.0568 Red. masses -- 4.8630 1.3959 1.4796 Frc consts -- 1.8284 0.5279 0.6388 IR Inten -- 16.6540 25.6003 34.4215 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.15 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 2 6 -0.06 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 3 7 -0.08 0.30 0.00 -0.00 0.00 -0.02 0.00 0.00 -0.02 4 6 -0.08 0.07 -0.00 -0.00 0.00 0.07 0.00 0.00 0.08 5 6 0.18 -0.05 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.09 6 6 0.15 -0.10 -0.00 0.00 -0.00 0.02 -0.00 -0.00 -0.13 7 6 -0.02 0.03 -0.00 -0.00 0.00 0.07 -0.00 0.00 0.10 8 6 0.07 -0.09 0.00 0.00 -0.00 -0.12 0.00 0.00 -0.03 9 6 0.03 -0.19 0.00 0.00 -0.00 -0.10 0.00 0.00 -0.01 10 1 0.18 -0.21 -0.00 0.00 -0.00 0.57 -0.00 0.00 0.01 11 1 0.08 -0.12 -0.00 0.00 -0.00 0.76 0.00 0.00 0.12 12 8 -0.19 0.13 0.00 -0.00 0.00 -0.02 0.00 -0.00 -0.02 13 1 -0.14 0.05 -0.00 -0.00 0.00 0.03 0.00 -0.00 -0.05 14 1 0.29 -0.11 0.00 0.00 -0.00 -0.20 0.00 -0.00 0.80 15 1 0.27 -0.25 0.00 0.00 -0.00 -0.16 -0.00 -0.00 0.55 16 1 -0.12 0.31 -0.00 -0.00 0.00 0.04 -0.00 0.00 -0.04 17 8 -0.07 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 18 1 0.00 0.11 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 19 1 0.27 -0.19 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.00 20 1 0.27 -0.19 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.00 22 23 24 A' A" A' Frequencies -- 866.7813 901.6359 967.5317 Red. masses -- 5.3703 1.2985 6.4219 Frc consts -- 2.3772 0.6220 3.5419 IR Inten -- 5.9697 0.7769 9.9559 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.08 -0.00 0.00 0.00 -0.00 -0.14 0.21 -0.00 2 6 0.06 -0.00 0.00 -0.00 -0.00 -0.00 0.17 -0.23 0.00 3 7 0.03 -0.22 -0.00 0.00 0.00 -0.01 0.32 0.26 -0.00 4 6 -0.03 0.01 0.00 -0.00 0.00 0.03 0.09 -0.00 -0.00 5 6 0.22 0.22 -0.00 0.00 -0.00 -0.00 -0.03 -0.04 -0.00 6 6 0.10 0.26 -0.00 0.00 0.00 -0.01 0.03 0.02 0.00 7 6 0.02 -0.03 0.00 0.00 0.00 -0.01 0.02 0.02 -0.00 8 6 -0.16 -0.19 -0.00 -0.00 -0.00 0.10 -0.14 -0.01 -0.00 9 6 -0.08 -0.23 -0.00 -0.00 -0.00 -0.12 -0.06 -0.06 0.00 10 1 0.12 -0.26 -0.00 0.00 -0.00 0.78 -0.11 -0.06 -0.00 11 1 -0.23 -0.07 0.00 -0.00 0.00 -0.61 -0.23 0.15 0.00 12 8 -0.13 0.09 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.00 13 1 -0.13 0.09 -0.00 -0.00 -0.00 -0.01 0.04 -0.06 0.00 14 1 -0.15 0.29 0.00 0.00 0.00 0.02 0.12 0.02 -0.00 15 1 0.31 0.05 0.00 0.00 -0.00 0.03 -0.01 -0.07 0.00 16 1 0.08 -0.23 -0.00 0.00 0.00 0.03 0.20 0.29 -0.00 17 8 0.03 0.01 -0.00 -0.00 -0.00 -0.00 -0.18 -0.22 -0.00 18 1 0.09 -0.22 0.00 0.00 -0.00 0.00 -0.15 0.22 0.00 19 1 -0.23 0.12 0.02 0.00 -0.00 0.00 -0.25 0.26 -0.01 20 1 -0.23 0.12 -0.02 -0.00 0.00 0.00 -0.25 0.26 0.01 25 26 27 A" A' A' Frequencies -- 978.6122 1013.8484 1033.6069 Red. masses -- 1.2753 1.7248 2.3522 Frc consts -- 0.7196 1.0446 1.4806 IR Inten -- 1.0666 29.6779 3.6733 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.12 -0.11 0.00 0.05 0.03 0.00 2 6 -0.00 0.00 0.01 -0.05 0.03 -0.00 0.00 -0.00 -0.00 3 7 0.00 -0.00 -0.01 0.09 -0.01 0.00 -0.05 0.01 0.00 4 6 0.00 -0.00 0.03 0.06 -0.05 -0.00 -0.01 0.01 0.00 5 6 0.00 0.00 -0.12 -0.01 -0.01 0.00 -0.11 -0.14 -0.00 6 6 0.00 0.00 0.09 0.02 0.09 -0.00 0.09 0.14 0.00 7 6 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.02 -0.01 -0.00 8 6 -0.00 -0.00 -0.00 -0.08 -0.04 -0.00 -0.10 -0.14 0.00 9 6 0.00 0.00 0.00 0.01 0.03 -0.00 0.08 0.15 0.00 10 1 0.00 -0.00 -0.01 0.05 0.02 0.00 0.40 0.12 -0.00 11 1 -0.00 -0.00 0.00 -0.06 -0.08 0.00 0.05 -0.44 -0.00 12 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.01 -0.00 13 1 -0.00 0.00 0.01 -0.01 0.02 -0.00 -0.02 0.01 0.00 14 1 -0.00 0.00 -0.56 0.05 0.09 0.00 0.46 0.11 -0.00 15 1 0.00 -0.00 0.81 -0.00 -0.03 -0.00 0.01 -0.41 0.00 16 1 0.00 -0.00 -0.01 0.25 -0.05 0.00 -0.12 0.03 -0.00 17 8 0.00 0.00 -0.00 0.01 0.05 0.00 0.00 -0.01 0.00 18 1 -0.00 0.00 0.00 -0.33 0.58 -0.00 0.13 -0.22 -0.00 19 1 0.00 -0.01 0.00 0.41 -0.17 -0.06 -0.14 0.05 0.02 20 1 -0.00 0.01 0.00 0.41 -0.17 0.06 -0.14 0.05 -0.02 28 29 30 A" A' A' Frequencies -- 1058.3514 1141.4294 1206.8770 Red. masses -- 1.6870 1.3213 1.1494 Frc consts -- 1.1134 1.0142 0.9864 IR Inten -- 4.4783 12.1380 17.7492 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.16 0.00 -0.00 -0.00 0.00 -0.00 0.00 2 6 -0.00 0.00 0.18 -0.01 0.01 0.00 -0.01 0.00 -0.00 3 7 0.00 -0.00 -0.02 -0.02 -0.02 -0.00 0.01 -0.01 0.00 4 6 0.00 -0.00 -0.00 0.04 0.03 -0.00 -0.02 0.00 -0.00 5 6 -0.00 -0.00 0.00 -0.07 0.02 0.00 0.01 -0.03 0.00 6 6 0.00 0.00 -0.00 0.03 -0.06 -0.00 -0.01 0.01 -0.00 7 6 0.00 -0.00 -0.00 0.03 0.04 -0.00 -0.02 -0.03 0.00 8 6 -0.00 -0.00 0.00 -0.08 -0.01 0.00 -0.02 0.06 -0.00 9 6 0.00 0.00 0.00 0.03 -0.07 0.00 0.07 -0.00 0.00 10 1 0.00 0.00 -0.01 0.39 -0.11 -0.00 0.52 -0.04 -0.00 11 1 0.00 -0.00 0.00 -0.24 0.32 -0.00 -0.26 0.56 0.00 12 8 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.03 -0.00 13 1 -0.00 0.00 0.00 0.12 -0.18 -0.00 -0.19 0.26 0.00 14 1 -0.00 0.00 0.01 0.50 -0.10 0.00 -0.24 0.02 0.00 15 1 0.00 -0.00 -0.02 -0.30 0.49 -0.00 0.17 -0.37 -0.00 16 1 0.00 -0.00 -0.03 -0.07 -0.01 0.00 0.06 -0.02 -0.00 17 8 0.00 0.00 -0.03 0.01 0.01 -0.00 -0.00 -0.00 0.00 18 1 -0.00 0.00 0.32 0.01 -0.01 0.00 0.01 -0.02 -0.00 19 1 0.33 -0.53 0.17 0.01 -0.01 0.00 -0.01 -0.00 0.00 20 1 -0.33 0.53 0.17 0.01 -0.01 -0.00 -0.01 -0.00 -0.00 31 32 33 A' A' A' Frequencies -- 1209.0339 1254.0167 1279.1459 Red. masses -- 1.3680 3.4603 1.8615 Frc consts -- 1.1782 3.2061 1.7946 IR Inten -- 185.3105 16.8642 143.3895 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.00 -0.12 -0.01 -0.00 0.02 0.01 0.00 2 6 -0.02 0.01 0.00 0.29 -0.11 0.00 -0.10 0.03 -0.00 3 7 0.00 0.01 -0.00 -0.00 -0.11 -0.00 0.10 -0.02 0.00 4 6 -0.00 -0.03 -0.00 -0.21 0.16 0.00 -0.16 0.01 -0.00 5 6 0.01 0.05 0.00 -0.04 0.04 -0.00 0.01 0.07 0.00 6 6 0.05 0.04 0.00 0.02 -0.08 0.00 0.00 -0.04 0.00 7 6 -0.10 -0.05 -0.00 -0.02 -0.01 0.00 -0.09 0.06 -0.00 8 6 0.02 0.03 0.00 0.09 0.01 -0.00 0.01 0.05 0.00 9 6 0.00 -0.01 0.00 -0.04 0.02 -0.00 0.01 -0.01 0.00 10 1 -0.26 0.02 -0.00 0.26 -0.00 0.00 0.41 -0.04 -0.00 11 1 0.03 0.03 -0.00 0.16 -0.11 0.00 0.21 -0.36 -0.00 12 8 0.03 -0.08 0.00 -0.00 -0.01 0.00 0.04 -0.02 -0.00 13 1 -0.42 0.62 -0.00 -0.06 0.08 -0.00 0.16 -0.19 0.00 14 1 0.56 0.00 -0.00 0.37 -0.12 0.00 0.16 -0.06 -0.00 15 1 -0.04 0.16 -0.00 0.10 -0.25 0.00 0.07 -0.03 -0.00 16 1 0.03 0.01 0.00 -0.31 -0.05 -0.00 0.66 -0.15 0.00 17 8 -0.00 -0.01 -0.00 -0.01 0.08 -0.00 -0.01 -0.05 0.00 18 1 0.03 -0.04 0.00 -0.27 0.45 -0.00 0.07 -0.14 0.00 19 1 -0.02 -0.00 0.01 0.10 0.10 -0.11 -0.02 -0.03 0.03 20 1 -0.02 -0.00 -0.01 0.10 0.10 0.11 -0.02 -0.03 -0.03 34 35 36 A' A' A' Frequencies -- 1310.1084 1348.4569 1383.5506 Red. masses -- 3.8593 1.9180 2.5561 Frc consts -- 3.9027 2.0549 2.8829 IR Inten -- 47.9741 40.9428 84.0707 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.01 -0.01 -0.00 2 6 0.01 -0.02 0.00 -0.10 0.02 -0.00 0.02 -0.01 0.00 3 7 -0.05 -0.00 -0.00 0.08 -0.05 0.00 -0.03 0.02 -0.00 4 6 0.16 0.05 -0.00 0.04 0.18 0.00 -0.02 -0.12 0.00 5 6 0.11 -0.05 0.00 -0.04 0.01 0.00 -0.07 0.16 0.00 6 6 -0.16 0.04 0.00 -0.08 -0.03 0.00 0.08 -0.01 0.00 7 6 -0.23 0.25 -0.00 0.05 -0.03 -0.00 -0.11 -0.13 0.00 8 6 -0.08 0.01 0.00 0.05 -0.09 0.00 -0.07 0.10 -0.00 9 6 -0.00 -0.14 -0.00 -0.03 0.01 0.00 0.19 -0.02 -0.00 10 1 0.06 -0.16 0.00 -0.46 0.05 -0.00 -0.41 0.03 0.00 11 1 0.01 -0.22 0.00 -0.17 0.36 -0.00 -0.09 0.11 0.00 12 8 0.15 -0.09 0.00 -0.02 0.03 -0.00 0.01 0.05 0.00 13 1 0.20 -0.16 -0.00 0.06 -0.09 0.00 0.36 -0.52 0.00 14 1 0.23 0.02 0.00 0.44 -0.08 -0.00 0.17 -0.02 0.00 15 1 0.31 -0.46 -0.00 0.19 -0.49 -0.00 0.20 -0.39 0.00 16 1 -0.49 0.10 -0.00 0.15 -0.07 -0.00 -0.16 0.04 -0.00 17 8 0.02 0.04 -0.00 0.01 -0.01 0.00 0.00 0.01 -0.00 18 1 -0.01 0.04 -0.00 0.05 -0.13 0.00 -0.02 0.08 0.00 19 1 0.00 -0.00 -0.00 0.03 -0.07 0.05 -0.05 0.04 -0.03 20 1 0.00 -0.00 0.00 0.03 -0.07 -0.05 -0.05 0.04 0.03 37 38 39 A' A' A' Frequencies -- 1414.1259 1472.7795 1502.2497 Red. masses -- 1.2930 2.5956 1.0977 Frc consts -- 1.5235 3.3172 1.4596 IR Inten -- 20.3029 198.6180 8.9996 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.12 -0.00 0.03 -0.01 0.00 -0.04 -0.03 0.00 2 6 -0.04 0.01 0.00 -0.10 0.00 0.00 -0.01 0.02 0.00 3 7 0.01 0.00 -0.00 0.10 -0.05 0.00 -0.01 -0.00 -0.00 4 6 0.01 0.01 -0.00 0.03 0.13 -0.00 0.02 0.03 -0.00 5 6 0.01 -0.01 0.00 -0.14 0.03 0.00 -0.02 0.00 0.00 6 6 -0.02 0.00 0.00 0.16 -0.10 0.00 0.02 -0.02 0.00 7 6 0.01 0.01 0.00 0.07 0.07 -0.00 0.01 0.02 0.00 8 6 0.01 -0.02 -0.00 -0.11 0.10 0.00 -0.02 0.01 -0.00 9 6 -0.01 0.01 -0.00 0.04 -0.10 0.00 0.02 -0.02 -0.00 10 1 -0.01 0.01 -0.00 -0.14 -0.10 -0.00 -0.07 -0.01 0.00 11 1 -0.02 0.04 -0.00 0.14 -0.42 -0.00 0.01 -0.05 0.00 12 8 0.00 0.00 0.00 -0.02 -0.04 -0.00 -0.00 -0.01 0.00 13 1 -0.00 0.01 0.00 -0.24 0.31 0.00 -0.04 0.05 -0.00 14 1 0.04 -0.00 0.00 -0.42 -0.06 -0.00 -0.07 -0.01 0.00 15 1 0.00 0.01 0.00 -0.05 -0.18 -0.00 -0.00 -0.05 0.00 16 1 0.11 -0.02 -0.00 -0.39 0.06 0.00 0.04 -0.02 -0.00 17 8 0.00 -0.00 -0.00 0.02 0.02 0.00 -0.00 -0.02 -0.00 18 1 -0.12 0.52 -0.00 -0.02 0.13 -0.00 0.08 -0.38 -0.00 19 1 -0.41 0.35 -0.22 -0.14 -0.11 0.10 0.30 0.43 -0.37 20 1 -0.41 0.35 0.22 -0.14 -0.11 -0.10 0.30 0.43 0.37 40 41 42 A" A' A' Frequencies -- 1513.7666 1561.2626 1582.3424 Red. masses -- 1.0461 2.4396 2.1309 Frc consts -- 1.4123 3.5036 3.1436 IR Inten -- 8.5702 102.2808 342.1701 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.06 -0.01 0.01 0.00 -0.00 0.01 0.00 2 6 -0.00 0.00 -0.02 0.05 -0.01 0.00 0.11 -0.01 0.00 3 7 -0.00 -0.00 0.00 -0.03 -0.02 -0.00 -0.18 0.03 0.00 4 6 0.00 0.00 0.00 -0.11 0.10 0.00 0.10 -0.01 0.00 5 6 -0.00 0.00 -0.00 0.01 -0.10 -0.00 -0.05 0.08 -0.00 6 6 0.00 -0.00 -0.00 0.11 0.01 0.00 -0.04 -0.06 -0.00 7 6 0.00 0.00 0.00 -0.12 0.13 -0.00 0.11 0.07 -0.00 8 6 -0.00 0.00 -0.00 -0.01 -0.13 0.00 -0.06 0.01 0.00 9 6 0.00 -0.00 0.00 0.17 0.01 0.00 0.03 -0.03 0.00 10 1 -0.00 -0.00 -0.00 -0.53 0.09 -0.00 -0.09 -0.03 0.00 11 1 0.00 -0.00 -0.00 -0.25 0.32 -0.00 0.02 -0.16 0.00 12 8 -0.00 -0.00 0.00 0.03 -0.03 -0.00 -0.02 -0.02 -0.00 13 1 -0.00 0.00 0.00 0.03 -0.02 0.00 -0.15 0.20 0.00 14 1 -0.00 -0.00 0.00 -0.38 0.06 -0.00 0.05 -0.08 -0.00 15 1 -0.00 -0.00 0.00 -0.19 0.28 0.00 0.12 -0.29 -0.00 16 1 0.00 -0.00 -0.02 0.35 -0.10 0.00 0.79 -0.20 -0.00 17 8 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.02 -0.01 -0.00 18 1 0.00 -0.00 0.73 -0.02 0.06 -0.00 -0.04 0.10 -0.00 19 1 -0.48 0.00 0.06 -0.02 -0.05 0.04 -0.04 -0.08 0.07 20 1 0.48 -0.00 0.06 -0.02 -0.05 -0.04 -0.04 -0.08 -0.07 43 44 45 A' A' A' Frequencies -- 1655.9123 1683.5018 1793.3563 Red. masses -- 5.0491 5.9105 8.3245 Frc consts -- 8.1572 9.8696 15.7740 IR Inten -- 49.0273 1.3656 218.4061 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.05 -0.00 2 6 -0.05 -0.01 0.00 0.01 0.01 0.00 0.23 0.62 0.00 3 7 0.09 0.03 -0.00 -0.05 0.01 0.00 0.01 -0.08 -0.00 4 6 -0.13 -0.28 0.00 0.21 -0.03 0.00 -0.02 0.03 0.00 5 6 -0.02 0.23 0.00 -0.19 0.15 -0.00 0.00 0.01 -0.00 6 6 -0.08 -0.13 0.00 0.32 -0.06 0.00 -0.00 -0.01 0.00 7 6 0.14 0.28 -0.00 -0.25 0.04 -0.00 -0.00 0.01 0.00 8 6 0.02 -0.24 -0.00 0.20 -0.17 0.00 -0.00 0.00 0.00 9 6 0.07 0.12 -0.00 -0.31 0.07 0.00 0.01 -0.01 0.00 10 1 -0.05 0.14 0.00 0.39 -0.00 -0.00 -0.02 -0.01 -0.00 11 1 -0.21 0.20 -0.00 -0.04 0.32 -0.00 -0.00 -0.02 -0.00 12 8 -0.01 -0.04 0.00 0.03 -0.00 0.00 0.00 -0.00 -0.00 13 1 -0.19 0.27 -0.00 0.12 -0.15 -0.00 -0.01 0.02 0.00 14 1 0.05 -0.15 -0.00 -0.39 0.00 -0.00 0.01 -0.01 -0.00 15 1 0.19 -0.16 0.00 0.01 -0.31 -0.00 0.06 -0.12 -0.00 16 1 -0.54 0.17 -0.00 0.15 -0.04 -0.00 -0.49 0.05 0.00 17 8 0.01 0.01 0.00 -0.00 -0.01 -0.00 -0.14 -0.37 0.00 18 1 0.02 -0.05 0.00 -0.00 0.01 0.00 -0.09 0.26 -0.00 19 1 0.02 0.03 -0.02 -0.01 -0.00 0.00 0.03 -0.15 0.07 20 1 0.02 0.03 0.02 -0.01 -0.00 -0.00 0.03 -0.15 -0.07 46 47 48 A' A" A' Frequencies -- 3052.7916 3111.6945 3162.2031 Red. masses -- 1.0396 1.1014 1.0866 Frc consts -- 5.7083 6.2831 6.4017 IR Inten -- 7.3521 13.5944 22.4385 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.00 0.00 -0.00 -0.09 0.00 0.00 -0.00 2 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 7 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 5 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 6 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 7 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 8 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.05 0.03 0.00 9 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.06 0.00 10 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.07 0.73 -0.00 11 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.60 -0.30 0.00 12 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 13 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 14 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 15 1 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 16 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 17 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 18 1 -0.31 -0.11 0.00 -0.00 -0.00 -0.02 -0.01 -0.00 -0.00 19 1 0.11 0.37 0.55 0.12 0.40 0.56 -0.00 -0.00 -0.00 20 1 0.11 0.37 -0.55 -0.12 -0.40 0.56 -0.00 -0.00 0.00 49 50 51 A' A' A' Frequencies -- 3179.3906 3179.7857 3213.8712 Red. masses -- 1.0945 1.0994 1.0907 Frc consts -- 6.5186 6.5494 6.6379 IR Inten -- 17.7782 7.3260 6.3638 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.08 -0.04 -0.00 -0.00 -0.00 -0.00 2 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 7 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 4 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 5 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 6 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.09 -0.00 7 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.06 -0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 9 6 -0.00 -0.06 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 10 1 0.06 0.67 -0.00 0.01 0.06 0.00 -0.00 -0.02 0.00 11 1 0.66 0.32 -0.00 0.05 0.03 0.00 -0.01 -0.00 0.00 12 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 13 1 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 14 1 0.00 0.02 -0.00 -0.00 0.00 0.00 0.08 0.99 -0.00 15 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.08 -0.04 0.00 16 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 18 1 -0.08 -0.02 0.00 0.89 0.29 -0.00 0.00 0.00 -0.00 19 1 -0.00 -0.01 -0.01 0.03 0.12 0.18 0.00 -0.00 0.00 20 1 -0.00 -0.01 0.01 0.03 0.12 -0.18 0.00 -0.00 -0.00 52 53 54 A' A' A' Frequencies -- 3273.5525 3603.4818 3752.2535 Red. masses -- 1.0920 1.0766 1.0660 Frc consts -- 6.8949 8.2365 8.8428 IR Inten -- 4.1951 13.4949 46.2343 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 2 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 7 -0.00 -0.00 0.00 -0.02 -0.07 0.00 0.00 -0.00 -0.00 4 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 5 6 -0.08 -0.04 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 6 6 0.00 -0.01 -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 -0.00 -0.00 8 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 9 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 12 8 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.05 -0.03 -0.00 13 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.84 0.54 -0.00 14 1 0.00 0.09 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 15 1 0.90 0.43 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 16 1 0.00 0.00 -0.00 0.23 0.97 -0.00 0.00 0.00 0.00 17 8 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 18 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 19 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 20 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 151.06333 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 502.869578 3322.077310 3813.630143 X 0.905167 0.425057 0.000000 Y -0.425057 0.905167 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.17224 0.02607 0.02271 Rotational constants (GHZ): 3.58889 0.54326 0.47323 1 imaginary frequencies ignored. Zero-point vibrational energy 418385.4 (Joules/Mol) 99.99651 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 69.30 106.46 223.19 258.04 454.23 (Kelvin) 456.63 477.98 544.43 607.17 616.48 730.15 750.83 763.20 880.59 913.92 951.32 1024.64 1149.34 1152.72 1231.67 1247.10 1297.25 1392.06 1408.00 1458.70 1487.13 1522.73 1642.26 1736.43 1739.53 1804.25 1840.41 1884.95 1940.13 1990.62 2034.61 2119.00 2161.40 2177.97 2246.31 2276.64 2382.49 2422.18 2580.24 4392.29 4477.03 4549.71 4574.43 4575.00 4624.04 4709.91 5184.61 5398.66 Zero-point correction= 0.159355 (Hartree/Particle) Thermal correction to Energy= 0.168941 Thermal correction to Enthalpy= 0.169886 Thermal correction to Gibbs Free Energy= 0.123921 Sum of electronic and zero-point Energies= -515.320020 Sum of electronic and thermal Energies= -515.310434 Sum of electronic and thermal Enthalpies= -515.309489 Sum of electronic and thermal Free Energies= -515.355454 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 106.012 36.864 96.741 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.948 Rotational 0.889 2.981 30.233 Vibrational 104.235 30.902 25.560 Vibration 1 0.595 1.978 4.891 Vibration 2 0.599 1.966 4.044 Vibration 3 0.620 1.897 2.608 Vibration 4 0.629 1.868 2.335 Vibration 5 0.703 1.644 1.332 Vibration 6 0.704 1.640 1.324 Vibration 7 0.714 1.611 1.249 Vibration 8 0.749 1.516 1.046 Vibration 9 0.784 1.422 0.885 Vibration 10 0.790 1.408 0.864 Vibration 11 0.863 1.233 0.640 Vibration 12 0.877 1.202 0.606 Vibration 13 0.885 1.183 0.586 Vibration 14 0.971 1.006 0.429 Q Log10(Q) Ln(Q) Total Bot 0.100101D-56 -56.999563 -131.246344 Total V=0 0.198790D+17 16.298395 37.528442 Vib (Bot) 0.151809D-70 -70.818703 -163.066089 Vib (Bot) 1 0.429283D+01 0.632744 1.456947 Vib (Bot) 2 0.278576D+01 0.444943 1.024520 Vib (Bot) 3 0.130516D+01 0.115663 0.266325 Vib (Bot) 4 0.112013D+01 0.049268 0.113444 Vib (Bot) 5 0.596949D+00 -0.224063 -0.515923 Vib (Bot) 6 0.593232D+00 -0.226775 -0.522170 Vib (Bot) 7 0.561658D+00 -0.250528 -0.576863 Vib (Bot) 8 0.478353D+00 -0.320252 -0.737407 Vib (Bot) 9 0.415444D+00 -0.381487 -0.878407 Vib (Bot) 10 0.407131D+00 -0.390266 -0.898620 Vib (Bot) 11 0.321702D+00 -0.492546 -1.134129 Vib (Bot) 12 0.308781D+00 -0.510350 -1.175124 Vib (Bot) 13 0.301367D+00 -0.520905 -1.199428 Vib (Bot) 14 0.240943D+00 -0.618085 -1.423194 Vib (V=0) 0.301478D+03 2.479256 5.708697 Vib (V=0) 1 0.482185D+01 0.683214 1.573159 Vib (V=0) 2 0.333027D+01 0.522480 1.203054 Vib (V=0) 3 0.189766D+01 0.278217 0.640619 Vib (V=0) 4 0.172666D+01 0.237206 0.546188 Vib (V=0) 5 0.127868D+01 0.106763 0.245831 Vib (V=0) 6 0.127584D+01 0.105795 0.243603 Vib (V=0) 7 0.125197D+01 0.097594 0.224719 Vib (V=0) 8 0.119197D+01 0.076265 0.175607 Vib (V=0) 9 0.115007D+01 0.060725 0.139825 Vib (V=0) 10 0.114479D+01 0.058726 0.135222 Vib (V=0) 11 0.109455D+01 0.039236 0.090345 Vib (V=0) 12 0.108766D+01 0.036494 0.084029 Vib (V=0) 13 0.108380D+01 0.034949 0.080473 Vib (V=0) 14 0.105503D+01 0.023263 0.053565 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.729781D+08 7.863192 18.105670 Rotational 0.903540D+06 5.955947 13.714076 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012217 -0.000000000 0.000032057 2 6 0.000079984 0.000000000 -0.000053988 3 7 -0.000036145 -0.000000000 0.000168235 4 6 0.000149586 0.000000000 -0.000115136 5 6 -0.000064566 -0.000000000 0.000120705 6 6 -0.000054973 -0.000000000 -0.000086311 7 6 0.000222872 -0.000000000 0.000109895 8 6 -0.000021551 -0.000000000 0.000146798 9 6 -0.000087338 0.000000000 -0.000181197 10 1 0.000009937 0.000000000 0.000021847 11 1 0.000002210 0.000000000 -0.000026375 12 8 -0.000104038 0.000000000 -0.000089317 13 1 -0.000025967 -0.000000000 -0.000066705 14 1 0.000006519 -0.000000000 0.000037431 15 1 -0.000013573 0.000000000 -0.000045215 16 1 0.000090187 -0.000000000 0.000008089 17 8 -0.000153520 -0.000000000 0.000044561 18 1 -0.000008810 -0.000000000 -0.000001655 19 1 0.000010702 -0.000006365 -0.000011860 20 1 0.000010702 0.000006365 -0.000011860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222872 RMS 0.000069817 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000172142 RMS 0.000044380 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 --- -0.00036 0.00255 0.00550 0.00579 0.01382 Eigenvalues --- 0.01606 0.01685 0.01917 0.02185 0.02314 Eigenvalues --- 0.02426 0.02670 0.02767 0.02932 0.03890 Eigenvalues --- 0.05871 0.05885 0.10950 0.11616 0.11846 Eigenvalues --- 0.12477 0.12704 0.13100 0.13387 0.14077 Eigenvalues --- 0.16957 0.17371 0.18761 0.19153 0.20201 Eigenvalues --- 0.22196 0.22568 0.23203 0.28836 0.31845 Eigenvalues --- 0.33661 0.34187 0.34752 0.35408 0.35665 Eigenvalues --- 0.35806 0.36438 0.36647 0.39013 0.41486 Eigenvalues --- 0.41913 0.45005 0.46445 0.47040 0.47878 Eigenvalues --- 0.50817 0.51449 0.54479 0.82996 Eigenvalue 1 is -3.59D-04 should be greater than 0.000000 Eigenvector: D4 D6 D2 D3 D5 1 0.43128 0.43128 0.40261 0.39978 0.39978 D1 D7 D8 D9 A2 1 0.37111 0.06238 0.03914 0.03026 0.02626 Angle between quadratic step and forces= 34.37 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031856 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.90D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88219 -0.00001 0.00000 -0.00009 -0.00009 2.88211 R2 2.06048 0.00001 0.00000 0.00002 0.00002 2.06050 R3 2.07245 0.00000 0.00000 0.00002 0.00002 2.07247 R4 2.07245 0.00000 0.00000 0.00002 0.00002 2.07247 R5 2.60327 0.00006 0.00000 0.00010 0.00010 2.60337 R6 2.31072 0.00016 0.00000 0.00020 0.00020 2.31092 R7 2.67380 -0.00017 0.00000 -0.00038 -0.00038 2.67342 R8 1.91091 0.00008 0.00000 0.00017 0.00017 1.91108 R9 2.65455 0.00006 0.00000 0.00034 0.00034 2.65489 R10 2.64732 -0.00008 0.00000 -0.00033 -0.00033 2.64699 R11 2.62987 -0.00007 0.00000 -0.00032 -0.00032 2.62955 R12 2.04232 0.00003 0.00000 0.00008 0.00008 2.04240 R13 2.64116 0.00004 0.00000 0.00029 0.00029 2.64145 R14 2.05127 0.00002 0.00000 0.00005 0.00005 2.05133 R15 2.64033 -0.00004 0.00000 -0.00027 -0.00027 2.64006 R16 2.59026 -0.00016 0.00000 -0.00031 -0.00031 2.58995 R17 2.63227 0.00010 0.00000 0.00039 0.00039 2.63266 R18 2.05699 -0.00001 0.00000 -0.00003 -0.00003 2.05696 R19 2.05696 -0.00000 0.00000 -0.00001 -0.00001 2.05695 R20 1.83219 -0.00004 0.00000 -0.00006 -0.00006 1.83214 A1 1.89096 -0.00001 0.00000 -0.00003 -0.00003 1.89093 A2 1.94201 0.00002 0.00000 0.00011 0.00011 1.94212 A3 1.94201 0.00002 0.00000 0.00011 0.00011 1.94212 A4 1.90263 -0.00000 0.00000 0.00000 0.00000 1.90263 A5 1.90263 -0.00000 0.00000 0.00000 0.00000 1.90263 A6 1.88303 -0.00002 0.00000 -0.00020 -0.00020 1.88283 A7 1.98081 0.00000 0.00000 0.00004 0.00004 1.98085 A8 2.13614 -0.00001 0.00000 -0.00008 -0.00008 2.13606 A9 2.16624 0.00001 0.00000 0.00004 0.00004 2.16628 A10 2.25455 -0.00003 0.00000 0.00005 0.00005 2.25459 A11 2.02527 0.00006 0.00000 0.00023 0.00023 2.02550 A12 2.00336 -0.00003 0.00000 -0.00028 -0.00028 2.00309 A13 2.15502 -0.00005 0.00000 -0.00023 -0.00023 2.15479 A14 2.05335 0.00001 0.00000 0.00010 0.00010 2.05345 A15 2.07482 0.00004 0.00000 0.00013 0.00013 2.07495 A16 2.09445 -0.00003 0.00000 -0.00016 -0.00016 2.09429 A17 2.08262 -0.00002 0.00000 -0.00032 -0.00032 2.08230 A18 2.10611 0.00005 0.00000 0.00048 0.00048 2.10660 A19 2.10977 0.00000 0.00000 0.00007 0.00007 2.10984 A20 2.09956 0.00003 0.00000 0.00039 0.00039 2.09995 A21 2.07386 -0.00003 0.00000 -0.00046 -0.00046 2.07340 A22 2.08240 0.00003 0.00000 0.00009 0.00009 2.08249 A23 2.05507 -0.00012 0.00000 -0.00060 -0.00060 2.05447 A24 2.14572 0.00009 0.00000 0.00051 0.00051 2.14623 A25 2.09384 -0.00003 0.00000 -0.00014 -0.00014 2.09370 A26 2.09974 0.00004 0.00000 0.00035 0.00035 2.10010 A27 2.08960 -0.00001 0.00000 -0.00021 -0.00021 2.08939 A28 2.11110 -0.00002 0.00000 0.00001 0.00001 2.11111 A29 2.09267 0.00003 0.00000 0.00025 0.00025 2.09292 A30 2.07942 -0.00002 0.00000 -0.00027 -0.00027 2.07915 A31 1.90114 -0.00010 0.00000 -0.00039 -0.00039 1.90075 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.05023 0.00000 0.00000 0.00005 0.00005 -1.05018 D4 2.09136 0.00000 0.00000 0.00005 0.00005 2.09141 D5 1.05023 -0.00000 0.00000 -0.00005 -0.00005 1.05018 D6 -2.09136 -0.00000 0.00000 -0.00005 -0.00005 -2.09141 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D27 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.001431 0.001800 YES RMS Displacement 0.000319 0.001200 YES Predicted change in Energy=-3.086654D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5252 -DE/DX = 0.0 ! ! R2 R(1,18) 1.0904 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0967 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0967 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3776 -DE/DX = 0.0001 ! ! R6 R(2,17) 1.2228 -DE/DX = 0.0002 ! ! R7 R(3,4) 1.4149 -DE/DX = -0.0002 ! ! R8 R(3,16) 1.0112 -DE/DX = 0.0001 ! ! R9 R(4,5) 1.4047 -DE/DX = 0.0001 ! ! R10 R(4,9) 1.4009 -DE/DX = -0.0001 ! ! R11 R(5,6) 1.3917 -DE/DX = -0.0001 ! ! R12 R(5,15) 1.0808 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3976 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0855 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3972 -DE/DX = 0.0 ! ! R16 R(7,12) 1.3707 -DE/DX = -0.0002 ! ! R17 R(8,9) 1.3929 -DE/DX = 0.0001 ! ! R18 R(8,11) 1.0885 -DE/DX = 0.0 ! ! R19 R(9,10) 1.0885 -DE/DX = 0.0 ! ! R20 R(12,13) 0.9696 -DE/DX = 0.0 ! ! A1 A(2,1,18) 108.344 -DE/DX = 0.0 ! ! A2 A(2,1,19) 111.2688 -DE/DX = 0.0 ! ! A3 A(2,1,20) 111.2688 -DE/DX = 0.0 ! ! A4 A(18,1,19) 109.0126 -DE/DX = 0.0 ! ! A5 A(18,1,20) 109.0126 -DE/DX = 0.0 ! ! A6 A(19,1,20) 107.8897 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.4919 -DE/DX = 0.0 ! ! A8 A(1,2,17) 122.3918 -DE/DX = 0.0 ! ! A9 A(3,2,17) 124.1163 -DE/DX = 0.0 ! ! A10 A(2,3,4) 129.1761 -DE/DX = 0.0 ! ! A11 A(2,3,16) 116.0396 -DE/DX = 0.0001 ! ! A12 A(4,3,16) 114.7842 -DE/DX = 0.0 ! ! A13 A(3,4,5) 123.4735 -DE/DX = -0.0001 ! ! A14 A(3,4,9) 117.6483 -DE/DX = 0.0 ! ! A15 A(5,4,9) 118.8783 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.0034 -DE/DX = 0.0 ! ! A17 A(4,5,15) 119.3252 -DE/DX = 0.0 ! ! A18 A(6,5,15) 120.6715 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.8806 -DE/DX = 0.0 ! ! A20 A(5,6,14) 120.296 -DE/DX = 0.0 ! ! A21 A(7,6,14) 118.8234 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.3128 -DE/DX = 0.0 ! ! A23 A(6,7,12) 117.7467 -DE/DX = -0.0001 ! ! A24 A(8,7,12) 122.9405 -DE/DX = 0.0001 ! ! A25 A(7,8,9) 119.968 -DE/DX = 0.0 ! ! A26 A(7,8,11) 120.3065 -DE/DX = 0.0 ! ! A27 A(9,8,11) 119.7255 -DE/DX = 0.0 ! ! A28 A(4,9,8) 120.9569 -DE/DX = 0.0 ! ! A29 A(4,9,10) 119.901 -DE/DX = 0.0 ! ! A30 A(8,9,10) 119.1421 -DE/DX = 0.0 ! ! A31 A(7,12,13) 108.9274 -DE/DX = -0.0001 ! ! D1 D(18,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(18,1,2,17) 0.0 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) -60.174 -DE/DX = 0.0 ! ! D4 D(19,1,2,17) 119.826 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) 60.174 -DE/DX = 0.0 ! ! D6 D(20,1,2,17) -119.826 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,16) 0.0 -DE/DX = 0.0 ! ! D9 D(17,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(17,2,3,16) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D13 D(16,3,4,5) 180.0 -DE/DX = 0.0 ! ! D14 D(16,3,4,9) 0.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D16 D(3,4,5,15) 0.0 -DE/DX = 0.0 ! ! D17 D(9,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(9,4,5,15) 180.0 -DE/DX = 0.0 ! ! D19 D(3,4,9,8) 180.0 -DE/DX = 0.0 ! ! D20 D(3,4,9,10) 0.0 -DE/DX = 0.0 ! ! D21 D(5,4,9,8) 0.0 -DE/DX = 0.0 ! ! D22 D(5,4,9,10) 180.0 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,14) 180.0 -DE/DX = 0.0 ! ! D25 D(15,5,6,7) 180.0 -DE/DX = 0.0 ! ! D26 D(15,5,6,14) 0.0 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D28 D(5,6,7,12) 180.0 -DE/DX = 0.0 ! ! D29 D(14,6,7,8) 180.0 -DE/DX = 0.0 ! ! D30 D(14,6,7,12) 0.0 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) 0.0 -DE/DX = 0.0 ! ! D32 D(6,7,8,11) 180.0 -DE/DX = 0.0 ! ! D33 D(12,7,8,9) 180.0 -DE/DX = 0.0 ! ! D34 D(12,7,8,11) 0.0 -DE/DX = 0.0 ! ! D35 D(6,7,12,13) 180.0 -DE/DX = 0.0 ! ! D36 D(8,7,12,13) 0.0 -DE/DX = 0.0 ! ! D37 D(7,8,9,4) 0.0 -DE/DX = 0.0 ! ! D38 D(7,8,9,10) 180.0 -DE/DX = 0.0 ! ! D39 D(11,8,9,4) 180.0 -DE/DX = 0.0 ! ! D40 D(11,8,9,10) 0.0 -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 0.186481D+01 0.473986D+01 0.158105D+02 x 0.181383D+01 0.461028D+01 0.153783D+02 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.433057D+00 -0.110072D+01 -0.367161D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.960808D+02 0.142377D+02 0.158416D+02 aniso 0.933946D+02 0.138396D+02 0.153987D+02 xx 0.103610D+03 0.153534D+02 0.170829D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.405441D+02 0.600802D+01 0.668482D+01 zx 0.135885D+02 0.201360D+01 0.224043D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.144088D+03 0.213517D+02 0.237570D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.33160417 -0.00000000 0.43825001 6 2.91168676 -0.00000000 -0.84635555 7 4.90474996 0.00000000 0.82837590 6 7.53132980 0.00000000 0.32807883 6 8.55527521 0.00000000 -2.12103338 6 11.16374367 0.00000000 -2.45583934 6 12.79686737 0.00000000 -0.38011827 6 11.78678023 0.00000000 2.05936050 6 9.17688063 0.00000000 2.40183030 1 8.41744306 0.00000000 4.31346484 1 13.03046665 0.00000000 3.69779307 8 15.34418319 0.00000000 -0.84984656 1 16.24293038 0.00000000 0.74677121 1 11.96464130 -0.00000000 -4.34430018 1 7.29830061 -0.00000000 -3.73072076 1 4.44245735 0.00000000 2.68252605 8 3.15014984 -0.00000000 -3.14473698 1 -1.12059503 -0.00000000 -1.02349184 1 0.08676344 -1.67547591 1.63319528 1 0.08676344 1.67547591 1.63319528 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.186481D+01 0.473986D+01 0.158105D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.186481D+01 0.473986D+01 0.158105D+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 0.960808D+02 0.142377D+02 0.158416D+02 aniso 0.933946D+02 0.138396D+02 0.153987D+02 xx 0.148044D+03 0.219379D+02 0.244092D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.405441D+02 0.600802D+01 0.668482D+01 zx 0.297961D+01 0.441532D+00 0.491271D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.996541D+02 0.147672D+02 0.164307D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C8H9N1O2\BESSELMAN\24-Dec-20 20\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C8H9O2N phenacetin isomer 1\\0,1\C,0.2663223512,0.,0.1168240211\ C,-0.0778137693,0.,1.6026832974\N,1.0291134858,0.,2.4227276292\C,1.094 383122,0.,3.8361366473\C,-0.0403688354,0.,4.6641409505\C,0.1078551099, 0.,6.047890809\C,1.3769432967,0.,6.633393328\C,2.5084398472,0.,5.81370 58666\C,2.3639846936,0.,4.4282775741\H,3.2545963926,0.,3.8024683032\H, 3.5045935352,0.,6.2524988983\O,1.4482063252,0.,8.0022477571\H,2.380448 2648,0.,8.2686355546\H,-0.7657338592,0.,6.6921922157\H,-1.0233600448,0 .,4.214975882\H,1.9266532132,0.,1.9569261666\O,-1.231510155,0.,2.00786 8502\H,-0.6645107077,0.,-0.4510060584\H,0.8512849001,0.8866236674,-0.1 560436761\H,0.8512849001,-0.8866236674,-0.1560436761\\Version=ES64L-G1 6RevC.01\State=1-A'\HF=-515.479375\RMSD=2.436e-09\RMSF=6.982e-05\ZeroP oint=0.1593546\Thermal=0.1689414\ETot=-515.3104336\HTot=-515.3094894\G Tot=-515.3554542\Dipole=1.8138253,0.,-0.4330574\DipoleDeriv=0.0272907, 0.,0.0864317,0.,0.0900362,0.,0.0399203,0.,-0.335076,1.6221154,0.,1.024 8511,0.,0.2347722,0.,0.2288189,0.,1.5479151,-0.6596989,0.,-0.7533155,0 .,-0.3607796,0.,-0.594088,0.,-1.5792534,-0.1723151,0.,0.0718895,0.,0.1 128583,0.,0.2870275,0.,1.1077027,0.0393894,0.,0.0994257,0.,-0.1146499, 0.,-0.1512838,0.,-0.0564543,0.0814762,0.,-0.325086,0.,-0.1453871,0.,0. 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WISDOM IS KNOWING WHAT TO DO, SKILL IS KNOWING HOW TO DO IT, AND VIRTUE IS NOT DOING IT. Job cpu time: 0 days 0 hours 17 minutes 26.1 seconds. Elapsed time: 0 days 0 hours 1 minutes 27.8 seconds. File lengths (MBytes): RWF= 83 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 08:41:05 2020.