Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/305136.kestrel.chem.wisc.edu/Gau-3252.inp" -scrdir="/scratch/305136.kestrel.chem.wisc.edu/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 3253. 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 3-Apr-2024 ****************************************** %NProcShared=24 Will use up to 24 processors via shared memory. %Mem=16gb -------------------------------------------- #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; ------------------------ C9H7O3N - anti anti - C1 ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 3 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 N 5 B7 4 A6 3 D5 0 O 8 B8 5 A7 4 D6 0 O 8 B9 5 A8 4 D7 0 C 4 B10 3 A9 2 D8 0 C 11 B11 4 A10 3 D9 0 C 12 B12 11 A11 4 D10 0 O 13 B13 12 A12 11 D11 0 H 13 B14 12 A13 11 D12 0 H 12 B15 11 A14 4 D13 0 H 11 B16 4 A15 3 D14 0 H 3 B17 2 A16 1 D15 0 H 2 B18 1 A17 6 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.4245 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.09 B7 1.52 B8 1.48 B9 1.258 B10 1.54 B11 1.309 B12 1.54 B13 1.275 B14 1.09 B15 1.09 B16 1.09 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 120. A17 120. A18 120. D1 0. D2 0. D3 0. D4 -180. D5 180. D6 20. D7 -160. D8 -180. D9 20. D10 -180. D11 180. D12 0. D13 0. D14 -160. D15 180. D16 180. D17 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4245 estimate D2E/DX2 ! ! R2 R(1,6) 1.4245 estimate D2E/DX2 ! ! R3 R(1,20) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.4245 estimate D2E/DX2 ! ! R5 R(2,19) 1.09 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(3,18) 1.09 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,11) 1.54 estimate D2E/DX2 ! ! R10 R(5,6) 1.4245 estimate D2E/DX2 ! ! R11 R(5,8) 1.52 estimate D2E/DX2 ! ! R12 R(6,7) 1.09 estimate D2E/DX2 ! ! R13 R(8,9) 1.48 estimate D2E/DX2 ! ! R14 R(8,10) 1.258 estimate D2E/DX2 ! ! R15 R(11,12) 1.309 estimate D2E/DX2 ! ! R16 R(11,17) 1.09 estimate D2E/DX2 ! ! R17 R(12,13) 1.54 estimate D2E/DX2 ! ! R18 R(12,16) 1.09 estimate D2E/DX2 ! ! R19 R(13,14) 1.275 estimate D2E/DX2 ! ! R20 R(13,15) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,20) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,20) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,19) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,19) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,18) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,18) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,11) 120.0 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.0 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,8) 120.0 estimate D2E/DX2 ! ! A15 A(6,5,8) 120.0 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,6,7) 120.0 estimate D2E/DX2 ! ! A18 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A19 A(5,8,9) 120.0 estimate D2E/DX2 ! ! A20 A(5,8,10) 120.0 estimate D2E/DX2 ! ! A21 A(9,8,10) 120.0 estimate D2E/DX2 ! ! A22 A(4,11,12) 120.0 estimate D2E/DX2 ! ! A23 A(4,11,17) 120.0 estimate D2E/DX2 ! ! A24 A(12,11,17) 120.0 estimate D2E/DX2 ! ! A25 A(11,12,13) 120.0 estimate D2E/DX2 ! ! A26 A(11,12,16) 120.0 estimate D2E/DX2 ! ! A27 A(13,12,16) 120.0 estimate D2E/DX2 ! ! A28 A(12,13,14) 120.0 estimate D2E/DX2 ! ! A29 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A30 A(14,13,15) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,19) 180.0 estimate D2E/DX2 ! ! D3 D(20,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(20,1,2,19) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D7 D(20,1,6,5) -180.0 estimate D2E/DX2 ! ! D8 D(20,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,18) 180.0 estimate D2E/DX2 ! ! D11 D(19,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(19,2,3,18) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 180.0 estimate D2E/DX2 ! ! D15 D(18,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(18,3,4,11) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,8) 180.0 estimate D2E/DX2 ! ! D19 D(11,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(11,4,5,8) 0.0 estimate D2E/DX2 ! ! D21 D(3,4,11,12) 20.0 estimate D2E/DX2 ! ! D22 D(3,4,11,17) -160.0 estimate D2E/DX2 ! ! D23 D(5,4,11,12) -160.0 estimate D2E/DX2 ! ! D24 D(5,4,11,17) 20.0 estimate D2E/DX2 ! ! D25 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D26 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D27 D(8,5,6,1) 180.0 estimate D2E/DX2 ! ! D28 D(8,5,6,7) 0.0 estimate D2E/DX2 ! ! D29 D(4,5,8,9) 20.0 estimate D2E/DX2 ! ! D30 D(4,5,8,10) -160.0 estimate D2E/DX2 ! ! D31 D(6,5,8,9) -160.0 estimate D2E/DX2 ! ! D32 D(6,5,8,10) 20.0 estimate D2E/DX2 ! ! D33 D(4,11,12,13) 180.0 estimate D2E/DX2 ! ! D34 D(4,11,12,16) 0.0 estimate D2E/DX2 ! ! D35 D(17,11,12,13) 0.0 estimate D2E/DX2 ! ! D36 D(17,11,12,16) 180.0 estimate D2E/DX2 ! ! D37 D(11,12,13,14) 180.0 estimate D2E/DX2 ! ! D38 D(11,12,13,15) 0.0 estimate D2E/DX2 ! ! D39 D(16,12,13,14) 0.0 estimate D2E/DX2 ! ! D40 D(16,12,13,15) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 100 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 1.424500 3 6 0 1.233653 0.000000 2.136750 4 6 0 2.467306 0.000000 1.424500 5 6 0 2.467306 0.000000 0.000000 6 6 0 1.233653 0.000000 -0.712250 7 1 0 1.233653 0.000000 -1.802250 8 7 0 3.783665 0.000000 -0.760000 9 8 0 5.026734 -0.438373 -0.086941 10 8 0 3.816516 0.372617 -1.961100 11 6 0 3.800985 0.000000 2.194500 12 6 0 3.835169 -0.387723 3.444293 13 6 0 5.168848 -0.387723 4.214293 14 8 0 5.202143 -0.765376 5.431624 15 1 0 6.084351 -0.064867 3.718595 16 1 0 2.919665 -0.710579 3.939992 17 1 0 4.716489 0.322856 1.698801 18 1 0 1.233653 0.000000 3.226750 19 1 0 -0.943968 0.000000 1.969500 20 1 0 -0.943968 -0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424500 0.000000 3 C 2.467306 1.424500 0.000000 4 C 2.849000 2.467306 1.424500 0.000000 5 C 2.467306 2.849000 2.467306 1.424500 0.000000 6 C 1.424500 2.467306 2.849000 2.467306 1.424500 7 H 2.184034 3.454536 3.939000 3.454536 2.184034 8 N 3.859238 4.369000 3.859238 2.550459 1.520000 9 O 5.046562 5.267322 4.418646 3.004546 2.598153 10 O 4.307035 5.115362 4.858230 3.663536 2.409382 11 C 4.389000 3.878194 2.567982 1.540000 2.567982 12 C 5.169333 4.351829 2.937325 2.470008 3.726195 13 C 6.680388 5.886447 4.466796 3.902768 5.020849 14 O 7.559804 6.610986 5.214490 4.911433 6.129247 15 H 7.131023 6.502800 5.102520 4.283701 5.187983 16 H 4.955089 3.918809 2.568899 2.652782 4.029031 17 H 5.023488 4.735477 3.525079 2.288733 2.837073 18 H 3.454536 2.184034 1.090000 2.184034 3.454536 19 H 2.184034 1.090000 2.184034 3.454536 3.939000 20 H 1.090000 2.184034 3.454536 3.939000 3.454536 6 7 8 9 10 6 C 0.000000 7 H 1.090000 0.000000 8 N 2.550459 2.754786 0.000000 9 O 3.869192 4.185919 1.480000 0.000000 10 O 2.893035 2.614433 1.258000 2.373774 0.000000 11 C 3.878194 4.750285 2.954551 2.626710 4.172301 12 C 4.918848 5.868938 4.222448 3.727199 5.458639 13 C 6.317192 7.199644 5.178094 4.303880 6.367291 14 O 7.354040 8.286353 6.397976 5.531027 7.607060 15 H 6.570073 7.349368 5.035392 3.967387 6.131346 16 H 4.999091 6.026682 4.831288 4.553024 6.066345 17 H 4.248241 4.948913 2.649547 1.965858 3.769258 18 H 3.939000 5.029000 4.732519 5.055708 5.807221 19 H 3.454536 4.355242 5.459000 6.330119 6.184712 20 H 2.184034 2.514500 4.732519 6.004271 4.980601 11 12 13 14 15 11 C 0.000000 12 C 1.309000 0.000000 13 C 2.470008 1.540000 0.000000 14 O 3.609434 2.441460 1.275000 0.000000 15 H 2.746057 2.288733 1.090000 2.050238 0.000000 16 H 2.080479 1.090000 2.288733 2.727210 3.237468 17 H 1.090000 2.080479 2.652782 3.918428 2.470008 18 H 2.767081 2.639230 4.075700 4.603931 4.876001 19 H 4.750285 5.016521 6.523491 7.095546 7.242983 20 H 5.479000 6.237382 7.756785 8.607004 8.220688 16 17 18 19 20 16 H 0.000000 17 H 3.052786 0.000000 18 H 1.963739 3.816937 0.000000 19 H 4.394931 5.676115 2.514500 0.000000 20 H 5.962192 6.097512 4.355242 2.514500 0.000000 Stoichiometry C9H7NO3(3) Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.692570 -1.819978 -0.120259 2 6 0 -1.498140 -2.585565 0.007865 3 6 0 -0.239991 -1.928111 0.126245 4 6 0 -0.176270 -0.505070 0.116501 5 6 0 -1.370699 0.260517 -0.011622 6 6 0 -2.628849 -0.396937 -0.130003 7 1 0 -3.542803 0.188875 -0.228041 8 7 0 -1.302707 1.778960 -0.022019 9 8 0 -0.028753 2.460476 -0.342919 10 8 0 -2.329295 2.456382 0.242141 11 6 0 1.183892 0.205690 0.244480 12 6 0 2.288726 -0.441547 -0.027379 13 6 0 3.648888 0.269214 0.100600 14 8 0 4.725025 -0.361212 -0.164198 15 1 0 3.691608 1.311237 0.417558 16 1 0 2.246005 -1.483570 -0.344337 17 1 0 1.226612 1.247714 0.561438 18 1 0 0.673964 -2.513924 0.224283 19 1 0 -1.546898 -3.674448 0.015320 20 1 0 -3.655282 -2.323049 -0.210841 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1238898 0.5141730 0.3555493 Standard basis: 6-31G(d) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 392 primitive gaussians, 209 cartesian basis functions 47 alpha electrons 45 beta electrons nuclear repulsion energy 700.0955951121 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 4.62D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 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 = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 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. EnCoef did 4 forward-backward iterations EnCoef did 4 forward-backward iterations Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. EnCoef did 3 forward-backward iterations EnCoef did 1 forward-backward iterations EnCoef did 1 forward-backward iterations EnCoef did 4 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(UB3LYP) = -627.334416473 A.U. after 40 cycles NFock= 40 Conv=0.80D-08 -V/T= 2.0107 = 0.0000 = 0.0000 = 1.0000 = 2.0155 S= 1.0052 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0155, after 2.0001 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 3-A. Alpha occ. eigenvalues -- -19.27453 -19.21618 -19.15317 -14.52097 -10.29252 Alpha occ. eigenvalues -- -10.28236 -10.24892 -10.23848 -10.23429 -10.23161 Alpha occ. eigenvalues -- -10.23078 -10.22901 -10.22082 -1.17386 -1.03521 Alpha occ. eigenvalues -- -1.01510 -0.89041 -0.82990 -0.80912 -0.76504 Alpha occ. eigenvalues -- -0.72121 -0.66269 -0.63033 -0.61328 -0.58546 Alpha occ. eigenvalues -- -0.55755 -0.52549 -0.52468 -0.51040 -0.49355 Alpha occ. eigenvalues -- -0.47404 -0.46575 -0.46015 -0.43107 -0.41829 Alpha occ. eigenvalues -- -0.41100 -0.39946 -0.38303 -0.38072 -0.37611 Alpha occ. eigenvalues -- -0.36946 -0.32923 -0.32199 -0.29404 -0.26599 Alpha occ. eigenvalues -- -0.26041 -0.21260 Alpha virt. eigenvalues -- -0.08440 -0.03544 -0.02244 -0.00566 0.04282 Alpha virt. eigenvalues -- 0.07245 0.09957 0.11733 0.12401 0.13153 Alpha virt. eigenvalues -- 0.13957 0.15239 0.16262 0.19278 0.21640 Alpha virt. eigenvalues -- 0.23506 0.25091 0.26885 0.28072 0.29202 Alpha virt. eigenvalues -- 0.33398 0.35650 0.38401 0.46030 0.46791 Alpha virt. eigenvalues -- 0.48291 0.50665 0.50870 0.52542 0.53182 Alpha virt. eigenvalues -- 0.54093 0.55752 0.56082 0.56754 0.57116 Alpha virt. eigenvalues -- 0.57739 0.58413 0.60180 0.61719 0.62594 Alpha virt. eigenvalues -- 0.64690 0.65989 0.67142 0.67688 0.71273 Alpha virt. eigenvalues -- 0.75202 0.77607 0.78708 0.80380 0.80618 Alpha virt. eigenvalues -- 0.81745 0.82340 0.84023 0.85733 0.86381 Alpha virt. eigenvalues -- 0.87586 0.87992 0.90556 0.91823 0.93896 Alpha virt. eigenvalues -- 0.94828 0.97056 0.98011 0.98338 1.00819 Alpha virt. eigenvalues -- 1.01424 1.03245 1.04611 1.06779 1.07846 Alpha virt. eigenvalues -- 1.10154 1.12609 1.14351 1.17896 1.19487 Alpha virt. eigenvalues -- 1.20608 1.24515 1.27691 1.28936 1.34225 Alpha virt. eigenvalues -- 1.36457 1.37320 1.41597 1.42067 1.42891 Alpha virt. eigenvalues -- 1.44573 1.45401 1.46515 1.48276 1.49494 Alpha virt. eigenvalues -- 1.53251 1.54613 1.58787 1.63061 1.69175 Alpha virt. eigenvalues -- 1.70208 1.72298 1.73218 1.75095 1.76623 Alpha virt. eigenvalues -- 1.77636 1.78819 1.80071 1.82275 1.82960 Alpha virt. eigenvalues -- 1.87710 1.90350 1.91389 1.91427 1.93824 Alpha virt. eigenvalues -- 1.96761 1.98782 2.02197 2.05245 2.06007 Alpha virt. eigenvalues -- 2.07131 2.08304 2.10027 2.17043 2.19097 Alpha virt. eigenvalues -- 2.22523 2.22672 2.23248 2.24814 2.26834 Alpha virt. eigenvalues -- 2.29353 2.34239 2.39435 2.42401 2.46763 Alpha virt. eigenvalues -- 2.49988 2.50894 2.51846 2.54111 2.58312 Alpha virt. eigenvalues -- 2.62906 2.64135 2.67429 2.71004 2.73325 Alpha virt. eigenvalues -- 2.75950 2.84186 2.86953 2.89406 2.90644 Alpha virt. eigenvalues -- 2.95091 2.98923 3.14103 3.31103 3.54193 Alpha virt. eigenvalues -- 3.72455 3.78879 3.89132 4.02271 4.04890 Alpha virt. eigenvalues -- 4.07046 4.09228 4.18011 4.30022 4.32285 Alpha virt. eigenvalues -- 4.41838 4.66580 Beta occ. eigenvalues -- -19.25051 -19.20096 -19.15267 -14.51033 -10.29266 Beta occ. eigenvalues -- -10.28404 -10.24757 -10.23797 -10.23289 -10.23236 Beta occ. eigenvalues -- -10.23152 -10.22768 -10.22009 -1.14246 -1.01418 Beta occ. eigenvalues -- -0.97773 -0.88729 -0.82767 -0.79889 -0.76365 Beta occ. eigenvalues -- -0.70172 -0.66088 -0.62596 -0.60525 -0.58233 Beta occ. eigenvalues -- -0.54480 -0.51305 -0.50635 -0.49046 -0.47184 Beta occ. eigenvalues -- -0.46618 -0.45628 -0.45081 -0.41984 -0.41253 Beta occ. eigenvalues -- -0.39448 -0.38776 -0.38026 -0.37721 -0.33028 Beta occ. eigenvalues -- -0.31630 -0.30832 -0.28012 -0.26281 -0.25884 Beta virt. eigenvalues -- -0.20048 -0.09420 -0.07589 -0.02520 -0.01063 Beta virt. eigenvalues -- 0.02122 0.04564 0.07447 0.10201 0.11882 Beta virt. eigenvalues -- 0.12699 0.13298 0.14281 0.15474 0.16724 Beta virt. eigenvalues -- 0.19654 0.22067 0.24460 0.25166 0.27160 Beta virt. eigenvalues -- 0.28179 0.29476 0.34094 0.35925 0.38543 Beta virt. eigenvalues -- 0.46250 0.47040 0.48453 0.50806 0.50954 Beta virt. eigenvalues -- 0.52607 0.53315 0.54244 0.55978 0.56167 Beta virt. eigenvalues -- 0.57154 0.57396 0.57862 0.58504 0.60564 Beta virt. eigenvalues -- 0.61690 0.62655 0.65087 0.66431 0.67704 Beta virt. eigenvalues -- 0.68935 0.72986 0.76205 0.78168 0.79455 Beta virt. eigenvalues -- 0.80528 0.81056 0.81977 0.82608 0.84464 Beta virt. eigenvalues -- 0.86121 0.87244 0.88108 0.88874 0.90814 Beta virt. eigenvalues -- 0.92405 0.94804 0.96005 0.98054 0.98297 Beta virt. eigenvalues -- 1.00284 1.01223 1.02338 1.03818 1.05792 Beta virt. eigenvalues -- 1.08102 1.08426 1.10386 1.13186 1.15696 Beta virt. eigenvalues -- 1.18115 1.19981 1.21406 1.25137 1.27888 Beta virt. eigenvalues -- 1.29573 1.34761 1.37505 1.38790 1.41908 Beta virt. eigenvalues -- 1.42310 1.43612 1.45347 1.46327 1.46765 Beta virt. eigenvalues -- 1.48753 1.50057 1.53773 1.55013 1.59557 Beta virt. eigenvalues -- 1.63442 1.69780 1.72117 1.72665 1.73809 Beta virt. eigenvalues -- 1.76221 1.77400 1.79004 1.80241 1.82554 Beta virt. eigenvalues -- 1.83808 1.85783 1.88082 1.91074 1.92149 Beta virt. eigenvalues -- 1.93811 1.95233 1.96870 1.99003 2.02482 Beta virt. eigenvalues -- 2.06061 2.07250 2.07532 2.09201 2.10767 Beta virt. eigenvalues -- 2.17282 2.19261 2.22707 2.23197 2.23816 Beta virt. eigenvalues -- 2.25600 2.27048 2.29854 2.35524 2.41095 Beta virt. eigenvalues -- 2.42743 2.47413 2.50670 2.52077 2.52633 Beta virt. eigenvalues -- 2.54805 2.59118 2.63095 2.64490 2.67628 Beta virt. eigenvalues -- 2.71111 2.73712 2.76793 2.84690 2.88315 Beta virt. eigenvalues -- 2.89947 2.90799 2.95959 2.99084 3.14410 Beta virt. eigenvalues -- 3.31164 3.57342 3.74877 3.79129 3.90706 Beta virt. eigenvalues -- 4.02423 4.04993 4.07181 4.09355 4.18023 Beta virt. eigenvalues -- 4.30115 4.32327 4.41975 4.66666 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.887681 0.517944 -0.028035 -0.030953 -0.014543 0.501115 2 C 0.517944 4.900718 0.502119 -0.019497 -0.040011 -0.023977 3 C -0.028035 0.502119 4.989104 0.516830 -0.019791 -0.044893 4 C -0.030953 -0.019497 0.516830 4.819048 0.456982 -0.042569 5 C -0.014543 -0.040011 -0.019791 0.456982 4.849923 0.463023 6 C 0.501115 -0.023977 -0.044893 -0.042569 0.463023 5.034490 7 H -0.036201 0.003801 0.000349 0.004579 -0.031592 0.351515 8 N 0.003295 -0.000161 0.004282 -0.040565 0.198408 -0.056892 9 O -0.000001 -0.000003 -0.000052 -0.004103 -0.035119 0.002788 10 O 0.000486 -0.000006 -0.000040 0.002864 -0.060469 0.003946 11 C -0.000084 0.005999 -0.062188 0.341036 -0.039717 0.007735 12 C 0.000017 0.000236 -0.009680 -0.013144 0.004040 -0.000177 13 C 0.000000 -0.000005 0.000404 0.001757 -0.000102 0.000001 14 O -0.000000 0.000000 0.000004 -0.000100 0.000000 0.000000 15 H -0.000000 0.000000 0.000013 -0.000144 -0.000006 -0.000000 16 H -0.000015 0.000271 0.005057 -0.012864 -0.000084 0.000008 17 H -0.000001 -0.000069 0.003621 -0.030740 -0.006365 -0.000135 18 H 0.004007 -0.037822 0.355638 -0.038147 0.004317 0.000161 19 H -0.038309 0.359670 -0.035358 0.003001 0.000760 0.003735 20 H 0.362936 -0.038116 0.003921 0.000602 0.002946 -0.036563 7 8 9 10 11 12 1 C -0.036201 0.003295 -0.000001 0.000486 -0.000084 0.000017 2 C 0.003801 -0.000161 -0.000003 -0.000006 0.005999 0.000236 3 C 0.000349 0.004282 -0.000052 -0.000040 -0.062188 -0.009680 4 C 0.004579 -0.040565 -0.004103 0.002864 0.341036 -0.013144 5 C -0.031592 0.198408 -0.035119 -0.060469 -0.039717 0.004040 6 C 0.351515 -0.056892 0.002788 0.003946 0.007735 -0.000177 7 H 0.533638 -0.008611 0.000085 0.010400 -0.000096 0.000001 8 N -0.008611 6.496887 0.081949 0.215961 -0.014029 0.000288 9 O 0.000085 0.081949 8.167254 -0.034981 -0.002583 -0.000282 10 O 0.010400 0.215961 -0.034981 8.179891 0.000057 -0.000002 11 C -0.000096 -0.014029 -0.002583 0.000057 5.150408 0.448435 12 C 0.000001 0.000288 -0.000282 -0.000002 0.448435 5.269001 13 C -0.000000 -0.000001 -0.000009 0.000000 0.004461 0.315071 14 O 0.000000 -0.000000 -0.000000 -0.000000 0.004369 -0.053544 15 H 0.000000 0.000004 0.000022 0.000000 0.011515 -0.101325 16 H 0.000000 -0.000006 -0.000008 -0.000000 -0.050583 0.359531 17 H -0.000001 -0.001554 0.012450 -0.000068 0.340270 -0.055287 18 H 0.000010 -0.000038 0.000001 0.000000 -0.011457 0.004918 19 H -0.000129 0.000003 -0.000000 -0.000000 -0.000138 0.000009 20 H -0.004202 -0.000051 0.000000 0.000001 0.000004 -0.000000 13 14 15 16 17 18 1 C 0.000000 -0.000000 -0.000000 -0.000015 -0.000001 0.004007 2 C -0.000005 0.000000 0.000000 0.000271 -0.000069 -0.037822 3 C 0.000404 0.000004 0.000013 0.005057 0.003621 0.355638 4 C 0.001757 -0.000100 -0.000144 -0.012864 -0.030740 -0.038147 5 C -0.000102 0.000000 -0.000006 -0.000084 -0.006365 0.004317 6 C 0.000001 0.000000 -0.000000 0.000008 -0.000135 0.000161 7 H -0.000000 0.000000 0.000000 0.000000 -0.000001 0.000010 8 N -0.000001 -0.000000 0.000004 -0.000006 -0.001554 -0.000038 9 O -0.000009 -0.000000 0.000022 -0.000008 0.012450 0.000001 10 O 0.000000 -0.000000 0.000000 -0.000000 -0.000068 0.000000 11 C 0.004461 0.004369 0.011515 -0.050583 0.340270 -0.011457 12 C 0.315071 -0.053544 -0.101325 0.359531 -0.055287 0.004918 13 C 4.665248 0.478848 0.345314 -0.024492 -0.004800 0.000030 14 O 0.478848 8.037132 -0.045533 0.000765 0.000115 -0.000008 15 H 0.345314 -0.045533 0.635844 0.003320 0.007385 0.000001 16 H -0.024492 0.000765 0.003320 0.545653 0.005348 0.004464 17 H -0.004800 0.000115 0.007385 0.005348 0.539257 -0.000038 18 H 0.000030 -0.000008 0.000001 0.004464 -0.000038 0.560030 19 H 0.000000 0.000000 0.000000 0.000011 0.000001 -0.003900 20 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000143 19 20 1 C -0.038309 0.362936 2 C 0.359670 -0.038116 3 C -0.035358 0.003921 4 C 0.003001 0.000602 5 C 0.000760 0.002946 6 C 0.003735 -0.036563 7 H -0.000129 -0.004202 8 N 0.000003 -0.000051 9 O -0.000000 0.000000 10 O -0.000000 0.000001 11 C -0.000138 0.000004 12 C 0.000009 -0.000000 13 C 0.000000 -0.000000 14 O 0.000000 -0.000000 15 H 0.000000 0.000000 16 H 0.000011 -0.000000 17 H 0.000001 -0.000000 18 H -0.003900 -0.000143 19 H 0.562398 -0.003985 20 H -0.003985 0.555702 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.064962 0.000257 -0.000141 0.000459 0.000968 0.000245 2 C 0.000257 0.111179 0.000007 -0.003934 0.000439 -0.003970 3 C -0.000141 0.000007 -0.064441 0.000727 0.000618 0.000840 4 C 0.000459 -0.003934 0.000727 0.118515 -0.002637 -0.002600 5 C 0.000968 0.000439 0.000618 -0.002637 -0.121123 -0.003361 6 C 0.000245 -0.003970 0.000840 -0.002600 -0.003361 0.126246 7 H 0.000107 0.000004 0.000019 -0.000132 0.000600 0.000142 8 N -0.000139 0.000067 -0.000062 -0.008513 0.010859 -0.007795 9 O -0.000002 0.000001 -0.000004 0.000164 0.000871 0.000066 10 O -0.000024 -0.000001 -0.000001 0.000506 0.003886 0.000313 11 C -0.000012 0.000132 0.000424 -0.000619 0.001820 -0.000052 12 C -0.000003 0.000013 -0.000007 -0.001824 0.000374 0.000012 13 C -0.000000 -0.000000 -0.000002 -0.000036 0.000003 0.000000 14 O 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 15 H 0.000000 -0.000000 -0.000000 0.000008 -0.000000 0.000000 16 H 0.000000 -0.000028 -0.000181 0.000409 -0.000033 0.000000 17 H -0.000000 0.000001 -0.000092 0.002775 -0.000107 -0.000045 18 H 0.000002 -0.000237 0.000649 -0.000219 -0.000053 -0.000008 19 H 0.000078 -0.000263 0.000168 0.000025 -0.000023 0.000017 20 H 0.000555 -0.000226 0.000005 -0.000022 -0.000022 -0.000249 7 8 9 10 11 12 1 C 0.000107 -0.000139 -0.000002 -0.000024 -0.000012 -0.000003 2 C 0.000004 0.000067 0.000001 -0.000001 0.000132 0.000013 3 C 0.000019 -0.000062 -0.000004 -0.000001 0.000424 -0.000007 4 C -0.000132 -0.008513 0.000164 0.000506 -0.000619 -0.001824 5 C 0.000600 0.010859 0.000871 0.003886 0.001820 0.000374 6 C 0.000142 -0.007795 0.000066 0.000313 -0.000052 0.000012 7 H -0.005640 -0.000200 -0.000001 -0.000326 -0.000002 -0.000000 8 N -0.000200 0.623766 -0.054895 -0.157251 0.001299 0.000062 9 O -0.000001 -0.054895 0.984691 -0.006450 -0.015606 0.000947 10 O -0.000326 -0.157251 -0.006450 0.705496 -0.000111 -0.000000 11 C -0.000002 0.001299 -0.015606 -0.000111 0.019533 -0.010317 12 C -0.000000 0.000062 0.000947 -0.000000 -0.010317 0.065756 13 C 0.000000 0.000001 -0.000004 -0.000000 -0.000948 0.002410 14 O 0.000000 -0.000000 0.000000 -0.000000 0.000059 -0.000851 15 H 0.000000 0.000000 -0.000050 -0.000000 0.000751 -0.000735 16 H 0.000000 -0.000001 -0.000023 -0.000000 0.001080 -0.001479 17 H -0.000000 -0.000857 -0.008376 0.000060 0.012079 -0.003399 18 H -0.000000 -0.000001 -0.000000 0.000000 -0.000052 -0.000064 19 H 0.000002 -0.000000 -0.000000 0.000000 -0.000002 -0.000001 20 H -0.000023 -0.000000 0.000000 -0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000002 2 C -0.000000 -0.000000 -0.000000 -0.000028 0.000001 -0.000237 3 C -0.000002 -0.000000 -0.000000 -0.000181 -0.000092 0.000649 4 C -0.000036 0.000000 0.000008 0.000409 0.002775 -0.000219 5 C 0.000003 -0.000000 -0.000000 -0.000033 -0.000107 -0.000053 6 C 0.000000 0.000000 0.000000 0.000000 -0.000045 -0.000008 7 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 8 N 0.000001 -0.000000 0.000000 -0.000001 -0.000857 -0.000001 9 O -0.000004 0.000000 -0.000050 -0.000023 -0.008376 -0.000000 10 O -0.000000 -0.000000 -0.000000 -0.000000 0.000060 0.000000 11 C -0.000948 0.000059 0.000751 0.001080 0.012079 -0.000052 12 C 0.002410 -0.000851 -0.000735 -0.001479 -0.003399 -0.000064 13 C -0.010513 -0.001660 0.000363 -0.000044 0.000428 0.000003 14 O -0.001660 0.022015 0.000060 0.000098 -0.000001 0.000000 15 H 0.000363 0.000060 0.000224 0.000025 -0.000114 0.000000 16 H -0.000044 0.000098 0.000025 0.002324 -0.000124 0.000074 17 H 0.000428 -0.000001 -0.000114 -0.000124 -0.008566 0.000009 18 H 0.000003 0.000000 0.000000 0.000074 0.000009 0.002148 19 H 0.000000 0.000000 0.000000 0.000001 -0.000000 0.000034 20 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000001 19 20 1 C 0.000078 0.000555 2 C -0.000263 -0.000226 3 C 0.000168 0.000005 4 C 0.000025 -0.000022 5 C -0.000023 -0.000022 6 C 0.000017 -0.000249 7 H 0.000002 -0.000023 8 N -0.000000 -0.000000 9 O -0.000000 0.000000 10 O 0.000000 -0.000000 11 C -0.000002 0.000000 12 C -0.000001 0.000000 13 C 0.000000 0.000000 14 O 0.000000 -0.000000 15 H 0.000000 -0.000000 16 H 0.000001 -0.000000 17 H -0.000000 0.000000 18 H 0.000034 -0.000001 19 H -0.004777 0.000012 20 H 0.000012 0.002443 Mulliken charges and spin densities: 1 2 1 C -0.129340 -0.062612 2 C -0.131091 0.103440 3 C -0.181305 -0.061474 4 C 0.086128 0.103052 5 C 0.267399 -0.106919 6 C -0.163310 0.109800 7 H 0.176452 -0.005450 8 N 0.120831 0.406338 9 O -0.187407 0.901329 10 O -0.318040 0.546096 11 C -0.133413 0.009456 12 C -0.168105 0.050897 13 C 0.218274 -0.009999 14 O -0.422048 0.019719 15 H 0.143590 0.000532 16 H 0.163623 0.002098 17 H 0.190610 -0.006329 18 H 0.157976 0.002285 19 H 0.152230 -0.004728 20 H 0.156947 0.002471 Sum of Mulliken charges = -0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.027607 -0.060142 2 C 0.021139 0.098711 3 C -0.023329 -0.059189 4 C 0.086128 0.103052 5 C 0.267399 -0.106919 6 C 0.013142 0.104350 8 N 0.120831 0.406338 9 O -0.187407 0.901329 10 O -0.318040 0.546096 11 C 0.057196 0.003126 12 C -0.004483 0.052995 13 C 0.361864 -0.009467 14 O -0.422048 0.019719 Electronic spatial extent (au): = 2865.9985 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9254 Y= -2.5579 Z= 0.4404 Tot= 3.9108 Quadrupole moment (field-independent basis, Debye-Ang): XX= -88.3507 YY= -71.2681 ZZ= -75.3995 XY= 11.3322 XZ= 3.7727 YZ= 0.2715 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.0112 YY= 7.0713 ZZ= 2.9399 XY= 11.3322 XZ= 3.7727 YZ= 0.2715 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -131.3074 YYY= -19.8566 ZZZ= -0.9263 XYY= 9.7460 XXY= 8.3403 XXZ= 4.7593 XZZ= 6.3780 YZZ= 11.8208 YYZ= -1.7602 XYZ= 2.3442 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2953.1588 YYYY= -1089.3686 ZZZZ= -85.2382 XXXY= 134.7475 XXXZ= 53.1490 YYYX= 34.4287 YYYZ= -6.7631 ZZZX= -6.2284 ZZZY= 0.2656 XXYY= -574.6438 XXZZ= -419.1260 YYZZ= -210.1943 XXYZ= 0.1886 YYXZ= 7.7720 ZZXY= -17.2743 N-N= 7.000955951121D+02 E-N=-2.861993065702D+03 KE= 6.206998196988D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00913 -5.13127 -1.83097 -1.71161 2 C(13) 0.01189 6.68316 2.38472 2.22926 3 C(13) -0.00898 -5.04807 -1.80128 -1.68385 4 C(13) 0.01318 7.41046 2.64424 2.47186 5 C(13) -0.02869 -16.12656 -5.75436 -5.37924 6 C(13) 0.01403 7.88846 2.81480 2.63131 7 H(1) -0.00163 -3.63894 -1.29846 -1.21382 8 N(14) 0.08457 13.66194 4.87492 4.55713 9 O(17) 0.09480 -28.73248 -10.25246 -9.58412 10 O(17) 0.07451 -22.58381 -8.05846 -7.53315 11 C(13) 0.01558 8.75543 3.12416 2.92050 12 C(13) 0.00899 5.05128 1.80242 1.68492 13 C(13) -0.00164 -0.92355 -0.32954 -0.30806 14 O(17) 0.00221 -0.66939 -0.23885 -0.22328 15 H(1) 0.00012 0.26131 0.09324 0.08716 16 H(1) 0.00141 3.15203 1.12472 1.05140 17 H(1) 0.00640 14.31425 5.10768 4.77472 18 H(1) 0.00074 1.65069 0.58901 0.55061 19 H(1) -0.00148 -3.31816 -1.18400 -1.10682 20 H(1) 0.00081 1.80163 0.64287 0.60096 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.022119 0.031162 -0.053281 2 Atom -0.052153 -0.044281 0.096434 3 Atom 0.021405 0.031729 -0.053134 4 Atom -0.049770 -0.034315 0.084085 5 Atom 0.035862 0.053483 -0.089345 6 Atom -0.048120 -0.040557 0.088677 7 Atom 0.005403 0.002533 -0.007935 8 Atom -0.488154 -0.632704 1.120858 9 Atom -0.029423 0.648372 -0.618948 10 Atom -0.894200 -1.029336 1.923536 11 Atom -0.017505 0.081531 -0.064026 12 Atom -0.020719 -0.022336 0.043055 13 Atom 0.010353 0.001209 -0.011562 14 Atom -0.034393 -0.018622 0.053015 15 Atom 0.006268 -0.002706 -0.003561 16 Atom -0.002619 0.006417 -0.003798 17 Atom 0.005166 0.012730 -0.017896 18 Atom -0.001787 0.005082 -0.003295 19 Atom -0.007477 0.009109 -0.001632 20 Atom -0.001532 0.004219 -0.002686 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000735 0.007636 -0.000648 2 Atom 0.001069 -0.013971 -0.000706 3 Atom 0.001549 0.007391 -0.001032 4 Atom -0.004091 -0.023681 0.012901 5 Atom 0.006685 0.005223 -0.008898 6 Atom 0.007176 -0.029389 -0.000828 7 Atom 0.004764 0.001677 0.000791 8 Atom -0.025584 0.434800 -0.010372 9 Atom -2.067749 1.191011 -1.302540 10 Atom 0.149481 0.267248 -0.395295 11 Atom -0.022768 0.000011 0.001261 12 Atom -0.010127 -0.001727 -0.006837 13 Atom -0.002039 -0.002194 0.002575 14 Atom 0.000856 -0.007775 -0.042935 15 Atom -0.001244 0.001337 -0.000132 16 Atom -0.003083 -0.000369 0.000769 17 Atom -0.026788 0.018960 -0.008188 18 Atom 0.001533 0.000083 -0.000187 19 Atom 0.000988 -0.000674 0.000086 20 Atom -0.000162 0.000052 -0.000097 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0541 -7.253 -2.588 -2.419 -0.0998 0.0084 0.9950 1 C(13) Bbb 0.0228 3.064 1.093 1.022 0.9918 -0.0798 0.1002 Bcc 0.0312 4.190 1.495 1.397 0.0802 0.9968 -0.0004 Baa -0.0536 -7.188 -2.565 -2.398 0.9900 -0.1071 0.0917 2 C(13) Bbb -0.0442 -5.928 -2.115 -1.977 0.1061 0.9942 0.0155 Bcc 0.0977 13.116 4.680 4.375 -0.0928 -0.0057 0.9957 Baa -0.0539 -7.230 -2.580 -2.412 -0.0980 0.0138 0.9951 3 C(13) Bbb 0.0219 2.941 1.050 0.981 0.9845 -0.1450 0.0989 Bcc 0.0320 4.288 1.530 1.430 0.1457 0.9893 0.0007 Baa -0.0540 -7.249 -2.587 -2.418 0.9822 0.0998 0.1591 4 C(13) Bbb -0.0356 -4.775 -1.704 -1.593 -0.0806 0.9892 -0.1226 Bcc 0.0896 12.024 4.290 4.011 -0.1696 0.1076 0.9796 Baa -0.0901 -12.097 -4.317 -4.035 -0.0447 0.0638 0.9970 5 C(13) Bbb 0.0341 4.575 1.633 1.526 0.9520 -0.2999 0.0619 Bcc 0.0561 7.522 2.684 2.509 0.3029 0.9518 -0.0474 Baa -0.0570 -7.653 -2.731 -2.553 0.9051 -0.3852 0.1804 6 C(13) Bbb -0.0377 -5.063 -1.807 -1.689 0.3741 0.9227 0.0930 Bcc 0.0948 12.716 4.537 4.242 -0.2022 -0.0167 0.9792 Baa -0.0081 -4.347 -1.551 -1.450 -0.1151 -0.0222 0.9931 7 H(1) Bbb -0.0010 -0.528 -0.188 -0.176 -0.5883 0.8071 -0.0502 Bcc 0.0091 4.875 1.739 1.626 0.8004 0.5901 0.1060 Baa -0.6437 -24.827 -8.859 -8.281 0.4273 0.8986 -0.1000 8 N(14) Bbb -0.5873 -22.649 -8.082 -7.555 0.8702 -0.4388 -0.2242 Bcc 1.2310 47.476 16.941 15.836 0.2453 -0.0088 0.9694 Baa -1.7954 129.914 46.356 43.335 0.7922 0.5925 -0.1460 9 O(17) Bbb -1.4208 102.806 36.684 34.292 -0.1470 0.4176 0.8967 Bcc 3.2162 -232.720 -83.040 -77.627 -0.5923 0.6889 -0.4179 Baa -1.1987 86.738 30.950 28.933 -0.5393 0.8285 0.1510 10 O(17) Bbb -0.7978 57.725 20.598 19.255 0.8378 0.5459 -0.0030 Bcc 1.9965 -144.463 -51.548 -48.188 0.0849 -0.1249 0.9885 Baa -0.0640 -8.593 -3.066 -2.866 -0.0048 -0.0094 0.9999 11 C(13) Bbb -0.0225 -3.017 -1.077 -1.007 0.9769 0.2137 0.0068 Bcc 0.0865 11.611 4.143 3.873 -0.2138 0.9768 0.0082 Baa -0.0322 -4.321 -1.542 -1.441 0.6662 0.7412 0.0826 12 C(13) Bbb -0.0116 -1.553 -0.554 -0.518 0.7457 -0.6636 -0.0595 Bcc 0.0438 5.873 2.096 1.959 -0.0107 -0.1012 0.9948 Baa -0.0122 -1.637 -0.584 -0.546 0.0795 -0.1763 0.9811 13 C(13) Bbb 0.0011 0.147 0.052 0.049 0.2467 0.9571 0.1520 Bcc 0.0111 1.491 0.532 0.497 0.9658 -0.2300 -0.1196 Baa -0.0400 2.892 1.032 0.965 0.4437 0.7989 0.4060 14 O(17) Bbb -0.0337 2.435 0.869 0.812 0.8936 -0.4290 -0.1324 Bcc 0.0736 -5.327 -1.901 -1.777 -0.0684 -0.4215 0.9042 Baa -0.0037 -1.996 -0.712 -0.666 -0.1370 -0.0387 0.9898 15 H(1) Bbb -0.0029 -1.533 -0.547 -0.511 0.1265 0.9904 0.0562 Bcc 0.0066 3.529 1.259 1.177 0.9824 -0.1329 0.1308 Baa -0.0039 -2.085 -0.744 -0.696 0.3537 0.0360 0.9347 16 H(1) Bbb -0.0035 -1.880 -0.671 -0.627 0.8876 0.3022 -0.3476 Bcc 0.0074 3.966 1.415 1.323 -0.2949 0.9526 0.0749 Baa -0.0299 -15.965 -5.697 -5.325 -0.5885 -0.2203 0.7779 17 H(1) Bbb -0.0120 -6.405 -2.286 -2.137 0.4692 0.6904 0.5506 Bcc 0.0419 22.370 7.982 7.462 -0.6584 0.6890 -0.3030 Baa -0.0033 -1.766 -0.630 -0.589 -0.0937 0.0393 0.9948 18 H(1) Bbb -0.0021 -1.122 -0.400 -0.374 0.9736 -0.2051 0.0998 Bcc 0.0054 2.888 1.030 0.963 0.2080 0.9779 -0.0190 Baa -0.0076 -4.061 -1.449 -1.355 0.9919 -0.0592 0.1126 19 H(1) Bbb -0.0016 -0.830 -0.296 -0.277 -0.1127 0.0025 0.9936 Bcc 0.0092 4.891 1.745 1.632 0.0591 0.9982 0.0042 Baa -0.0027 -1.435 -0.512 -0.479 -0.0433 0.0130 0.9990 20 H(1) Bbb -0.0015 -0.819 -0.292 -0.273 0.9987 0.0288 0.0429 Bcc 0.0042 2.254 0.804 0.752 -0.0282 0.9995 -0.0142 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.024988518 0.000873982 0.011759634 2 6 0.020289462 -0.000641380 -0.007423357 3 6 -0.009352474 -0.000474876 -0.028318685 4 6 0.026563720 0.001541279 0.008088492 5 6 0.017733334 -0.005385037 -0.001408671 6 6 -0.000939154 0.000868413 0.009476070 7 1 0.001891532 -0.000103765 0.004241724 8 7 -0.040076214 0.000707407 0.035225253 9 8 -0.034564545 0.011531619 -0.028868066 10 8 0.018609235 -0.008244162 0.006418206 11 6 -0.041373232 0.008599558 -0.047070038 12 6 0.042955656 -0.008088876 0.048513783 13 6 -0.046624683 -0.031411232 0.073884162 14 8 0.002287285 0.023735765 -0.073862334 15 1 0.003706751 0.003133700 -0.008507158 16 1 0.010264180 -0.001754074 0.006970479 17 1 -0.002449451 0.002989496 -0.002918671 18 1 -0.000914547 0.002094900 -0.005357849 19 1 0.003010086 0.000075617 -0.001258227 20 1 0.003994542 -0.000048338 0.000415255 ------------------------------------------------------------------- Cartesian Forces: Max 0.073884162 RMS 0.023116517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.077492248 RMS 0.016153881 Search for a local minimum. Step number 1 out of a maximum of 100 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 0.00237 0.00237 0.00237 Eigenvalues --- 0.01273 0.01314 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.03293 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22492 0.24485 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.28519 Eigenvalues --- 0.28519 0.30367 0.34570 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.38497 0.38661 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.64754 0.74643 0.80350 RFO step: Lambda=-5.43045492D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.815 Iteration 1 RMS(Cart)= 0.08122668 RMS(Int)= 0.00259028 Iteration 2 RMS(Cart)= 0.00354446 RMS(Int)= 0.00026509 Iteration 3 RMS(Cart)= 0.00000807 RMS(Int)= 0.00026505 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69191 -0.02365 0.00000 -0.04145 -0.04148 2.65044 R2 2.69191 -0.03125 0.00000 -0.05432 -0.05436 2.63756 R3 2.05980 -0.00367 0.00000 -0.00742 -0.00742 2.05238 R4 2.69191 -0.02725 0.00000 -0.04726 -0.04726 2.64466 R5 2.05980 -0.00324 0.00000 -0.00655 -0.00655 2.05325 R6 2.69191 -0.02023 0.00000 -0.03451 -0.03447 2.65744 R7 2.05980 -0.00536 0.00000 -0.01085 -0.01085 2.04895 R8 2.69191 -0.01361 0.00000 -0.02285 -0.02282 2.66910 R9 2.91018 -0.02854 0.00000 -0.06851 -0.06851 2.84167 R10 2.69191 -0.02746 0.00000 -0.04714 -0.04715 2.64477 R11 2.87238 -0.05491 0.00000 -0.12500 -0.12500 2.74739 R12 2.05980 -0.00424 0.00000 -0.00859 -0.00859 2.05121 R13 2.79679 -0.04558 0.00000 -0.09284 -0.09284 2.70395 R14 2.37728 -0.00808 0.00000 -0.00768 -0.00768 2.36960 R15 2.47365 0.04946 0.00000 0.05743 0.05743 2.53108 R16 2.05980 0.00016 0.00000 0.00031 0.00031 2.06012 R17 2.91018 -0.03943 0.00000 -0.09464 -0.09464 2.81554 R18 2.05980 -0.00493 0.00000 -0.00999 -0.00999 2.04982 R19 2.40940 -0.07749 0.00000 -0.07886 -0.07886 2.33054 R20 2.05980 0.00791 0.00000 0.01602 0.01602 2.07582 A1 2.09440 0.00172 0.00000 0.00316 0.00311 2.09750 A2 2.09440 0.00083 0.00000 0.00483 0.00486 2.09925 A3 2.09440 -0.00255 0.00000 -0.00799 -0.00797 2.08643 A4 2.09440 0.00174 0.00000 0.00349 0.00347 2.09787 A5 2.09440 -0.00044 0.00000 -0.00012 -0.00012 2.09427 A6 2.09440 -0.00130 0.00000 -0.00337 -0.00337 2.09102 A7 2.09440 0.00418 0.00000 0.01259 0.01261 2.10700 A8 2.09440 -0.00303 0.00000 -0.00988 -0.00993 2.08446 A9 2.09440 -0.00115 0.00000 -0.00271 -0.00277 2.09162 A10 2.09440 -0.01385 0.00000 -0.03552 -0.03548 2.05891 A11 2.09440 0.00754 0.00000 0.01939 0.01931 2.11370 A12 2.09440 0.00631 0.00000 0.01612 0.01604 2.11043 A13 2.09440 0.01068 0.00000 0.02991 0.02994 2.12434 A14 2.09440 0.00961 0.00000 0.02509 0.02507 2.11946 A15 2.09440 -0.02029 0.00000 -0.05499 -0.05501 2.03938 A16 2.09440 -0.00446 0.00000 -0.01362 -0.01365 2.08074 A17 2.09440 0.00418 0.00000 0.01422 0.01423 2.10863 A18 2.09440 0.00028 0.00000 -0.00060 -0.00058 2.09381 A19 2.09440 0.00018 0.00000 0.00049 -0.00093 2.09347 A20 2.09440 0.02317 0.00000 0.06205 0.06064 2.15503 A21 2.09440 -0.02335 0.00000 -0.06253 -0.06395 2.03044 A22 2.09440 0.02534 0.00000 0.07527 0.07527 2.16967 A23 2.09440 -0.01702 0.00000 -0.05418 -0.05418 2.04022 A24 2.09440 -0.00832 0.00000 -0.02109 -0.02109 2.07330 A25 2.09440 0.00383 0.00000 0.01138 0.01138 2.10577 A26 2.09440 0.00987 0.00000 0.03911 0.03911 2.13350 A27 2.09440 -0.01370 0.00000 -0.05050 -0.05050 2.04390 A28 2.09440 0.01100 0.00000 0.03269 0.03269 2.12708 A29 2.09440 -0.01145 0.00000 -0.03895 -0.03895 2.05545 A30 2.09440 0.00044 0.00000 0.00626 0.00626 2.10065 D1 0.00000 0.00034 0.00000 0.00372 0.00372 0.00372 D2 3.14159 -0.00033 0.00000 -0.00390 -0.00386 3.13773 D3 3.14159 0.00024 0.00000 0.00273 0.00269 -3.13890 D4 -0.00000 -0.00043 0.00000 -0.00489 -0.00489 -0.00489 D5 -0.00000 -0.00000 0.00000 0.00006 0.00002 0.00002 D6 3.14159 -0.00030 0.00000 -0.00323 -0.00329 3.13830 D7 -3.14159 0.00010 0.00000 0.00106 0.00104 -3.14055 D8 0.00000 -0.00020 0.00000 -0.00224 -0.00227 -0.00227 D9 -0.00000 -0.00030 0.00000 -0.00364 -0.00359 -0.00359 D10 3.14159 -0.00165 0.00000 -0.01886 -0.01877 3.12282 D11 3.14159 0.00036 0.00000 0.00398 0.00398 -3.13761 D12 0.00000 -0.00099 0.00000 -0.01124 -0.01120 -0.01120 D13 0.00000 -0.00007 0.00000 -0.00022 -0.00026 -0.00026 D14 3.14159 -0.00153 0.00000 -0.01798 -0.01788 3.12372 D15 3.14159 0.00128 0.00000 0.01499 0.01498 -3.12661 D16 -0.00000 -0.00018 0.00000 -0.00276 -0.00263 -0.00263 D17 -0.00000 0.00041 0.00000 0.00401 0.00408 0.00408 D18 3.14159 0.00058 0.00000 0.00613 0.00625 -3.13535 D19 3.14159 0.00187 0.00000 0.02176 0.02166 -3.11993 D20 0.00000 0.00204 0.00000 0.02389 0.02383 0.02383 D21 0.34907 0.00309 0.00000 0.04312 0.04332 0.39238 D22 -2.79253 0.00333 0.00000 0.04584 0.04602 -2.74651 D23 -2.79253 0.00162 0.00000 0.02536 0.02518 -2.76734 D24 0.34907 0.00186 0.00000 0.02809 0.02789 0.37695 D25 0.00000 -0.00037 0.00000 -0.00393 -0.00398 -0.00398 D26 3.14159 -0.00007 0.00000 -0.00063 -0.00070 3.14089 D27 3.14159 -0.00054 0.00000 -0.00605 -0.00605 3.13554 D28 -0.00000 -0.00024 0.00000 -0.00275 -0.00277 -0.00277 D29 0.34907 0.00431 0.00000 0.06214 0.06212 0.41118 D30 -2.79253 -0.00283 0.00000 -0.04054 -0.04045 -2.83297 D31 -2.79253 0.00448 0.00000 0.06427 0.06418 -2.72835 D32 0.34907 -0.00266 0.00000 -0.03841 -0.03838 0.31068 D33 3.14159 0.00049 0.00000 0.00437 0.00432 -3.13728 D34 -0.00000 0.00097 0.00000 0.00973 0.00981 0.00981 D35 -0.00000 0.00025 0.00000 0.00164 0.00157 0.00157 D36 3.14159 0.00073 0.00000 0.00701 0.00706 -3.13453 D37 3.14159 0.00020 0.00000 0.00215 0.00208 -3.13951 D38 0.00000 0.00005 0.00000 -0.00000 -0.00007 -0.00007 D39 -0.00000 -0.00027 0.00000 -0.00321 -0.00314 -0.00314 D40 3.14159 -0.00042 0.00000 -0.00536 -0.00529 3.13630 Item Value Threshold Converged? Maximum Force 0.077492 0.000450 NO RMS Force 0.016154 0.000300 NO Maximum Displacement 0.238968 0.001800 NO RMS Displacement 0.080947 0.001200 NO Predicted change in Energy=-2.917457D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052868 0.023050 -0.024605 2 6 0 0.019556 0.004022 1.377422 3 6 0 1.212048 -0.010617 2.109768 4 6 0 2.456906 -0.010858 1.455636 5 6 0 2.463024 0.003756 0.043301 6 6 0 1.275725 0.022997 -0.697434 7 1 0 1.313554 0.034556 -1.782168 8 7 0 3.706668 -0.003200 -0.709691 9 8 0 4.900278 -0.519213 -0.112683 10 8 0 3.786048 0.326152 -1.916995 11 6 0 3.743512 -0.003512 2.233997 12 6 0 3.861458 -0.419640 3.501627 13 6 0 5.177919 -0.371163 4.197644 14 8 0 5.312557 -0.750418 5.363404 15 1 0 6.039593 0.015189 3.636485 16 1 0 3.019023 -0.807705 4.064048 17 1 0 4.628997 0.370272 1.719541 18 1 0 1.171925 -0.007538 3.193280 19 1 0 -0.934047 0.007751 1.898171 20 1 0 -0.871756 0.036950 -0.594190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402552 0.000000 3 C 2.429070 1.399493 0.000000 4 C 2.823414 2.438650 1.406257 0.000000 5 C 2.411190 2.783957 2.415664 1.412425 0.000000 6 C 1.395735 2.425561 2.808125 2.456023 1.399550 7 H 2.162981 3.414435 3.893522 3.434050 2.157445 8 N 3.717565 4.236849 3.764643 2.500121 1.453855 9 O 4.878441 5.129876 4.336012 2.947561 2.497605 10 O 4.196384 5.014320 4.791003 3.640719 2.386858 11 C 4.326990 3.821207 2.534520 1.503746 2.537489 12 C 5.209188 4.410436 3.020586 2.515143 3.754318 13 C 6.651988 5.890936 4.496371 3.879734 4.976926 14 O 7.569229 6.668815 5.286552 4.896155 6.082114 15 H 7.017444 6.429956 5.063272 4.194332 5.069808 16 H 5.119113 4.107756 2.778438 2.784736 4.139325 17 H 4.909538 4.636607 3.460187 2.221010 2.763250 18 H 3.407053 2.150681 1.084259 2.161156 3.404326 19 H 2.161320 1.086533 2.156579 3.419758 3.870485 20 H 1.086071 2.163972 3.414072 3.909484 3.395329 6 7 8 9 10 6 C 0.000000 7 H 1.085455 0.000000 8 N 2.431116 2.622714 0.000000 9 O 3.711241 3.994801 1.430871 0.000000 10 O 2.807304 2.493278 1.253936 2.282913 0.000000 11 C 3.831966 4.694223 2.943918 2.666638 4.164279 12 C 4.951167 5.883588 4.234688 3.761954 5.470225 13 C 6.272502 7.131346 5.136333 4.321797 6.309704 14 O 7.323110 8.226021 6.326112 5.496450 7.516212 15 H 6.440292 7.190106 4.932760 3.954730 6.001359 16 H 5.138178 6.147868 4.889649 4.589927 6.135702 17 H 4.148108 4.833926 2.625136 2.054707 3.733216 18 H 3.892218 4.977642 4.653829 5.009173 5.749774 19 H 3.408884 4.312462 5.323279 6.193591 6.077513 20 H 2.150007 2.487344 4.580057 5.818724 4.850628 11 12 13 14 15 11 C 0.000000 12 C 1.339388 0.000000 13 C 2.459391 1.489920 0.000000 14 O 3.579520 2.383551 1.233271 0.000000 15 H 2.690597 2.225205 1.098476 2.024100 0.000000 16 H 2.126194 1.084716 2.206638 2.636647 3.159717 17 H 1.090167 2.094972 2.644246 3.873105 2.406354 18 H 2.744686 2.738337 4.145957 4.733513 4.887856 19 H 4.689612 5.074505 6.541199 7.183503 7.187033 20 H 5.413038 6.275946 7.728312 8.623143 8.103446 16 17 18 19 20 16 H 0.000000 17 H 3.078370 0.000000 18 H 2.193234 3.777035 0.000000 19 H 4.580693 5.577705 2.472379 0.000000 20 H 6.127869 5.976850 4.303898 2.493310 0.000000 Stoichiometry C9H7NO3(3) Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.710405 -1.719263 -0.107295 2 6 0 -1.560912 -2.517217 -0.011972 3 6 0 -0.298599 -1.922997 0.097793 4 6 0 -0.161976 -0.523444 0.109934 5 6 0 -1.334472 0.257444 0.007912 6 6 0 -2.601376 -0.327826 -0.097691 7 1 0 -3.483825 0.299615 -0.173945 8 7 0 -1.280057 1.710278 0.005122 9 8 0 -0.080279 2.379363 -0.395188 10 8 0 -2.273018 2.440023 0.237191 11 6 0 1.187884 0.124165 0.250415 12 6 0 2.347429 -0.473894 -0.052471 13 6 0 3.641088 0.243926 0.123722 14 8 0 4.721417 -0.284199 -0.150010 15 1 0 3.607459 1.272521 0.507794 16 1 0 2.392793 -1.487107 -0.437115 17 1 0 1.207346 1.146994 0.627118 18 1 0 0.580138 -2.551671 0.188391 19 1 0 -1.649569 -3.600119 -0.016117 20 1 0 -3.690869 -2.179045 -0.190012 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1804297 0.5148198 0.3616451 Standard basis: 6-31G(d) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 392 primitive gaussians, 209 cartesian basis functions 47 alpha electrons 45 beta electrons nuclear repulsion energy 709.4725626213 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 3.97D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305136.kestrel.chem.wisc.edu/Gau-3253.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999994 -0.001175 -0.000159 0.003168 Ang= -0.39 deg. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0151 S= 1.0050 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. 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(UB3LYP) = -627.365949131 A.U. after 37 cycles NFock= 37 Conv=0.27D-08 -V/T= 2.0097 = 0.0000 = 0.0000 = 1.0000 = 2.0189 S= 1.0063 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0189, after 2.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005316710 0.000815859 0.001344305 2 6 0.003738513 -0.000146840 0.000970148 3 6 -0.004782465 -0.000589348 -0.009392594 4 6 0.020865388 -0.000042172 0.012059534 5 6 0.022646957 -0.004965881 -0.011619153 6 6 -0.006387359 0.001496164 -0.000521623 7 1 0.001532874 -0.000339922 0.001495694 8 7 -0.014534342 -0.001577908 0.042221417 9 8 -0.026051167 0.011701709 -0.024063308 10 8 0.013961903 -0.006239474 -0.005789978 11 6 -0.022729222 0.000829867 -0.016601526 12 6 0.018101057 0.001378800 0.007922786 13 6 -0.017024582 -0.012938096 0.026874563 14 8 -0.000285501 0.007483979 -0.021321149 15 1 0.002602762 0.002636992 -0.006218391 16 1 0.001216031 -0.001292387 0.002514029 17 1 -0.000187191 0.001163916 0.000040928 18 1 0.001016008 0.000831083 0.000104343 19 1 0.000614220 -0.000037342 -0.000020347 20 1 0.000369407 -0.000168999 0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.042221417 RMS 0.011588656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035991431 RMS 0.007007207 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.15D-02 DEPred=-2.92D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.30D-01 DXNew= 5.0454D-01 9.8957D-01 Trust test= 1.08D+00 RLast= 3.30D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00237 0.00237 0.00241 0.00286 Eigenvalues --- 0.01272 0.01318 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01772 0.01791 Eigenvalues --- 0.01843 0.03293 0.15641 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16233 0.18919 Eigenvalues --- 0.22000 0.22000 0.22102 0.22548 0.22668 Eigenvalues --- 0.24616 0.24996 0.25000 0.25756 0.26940 Eigenvalues --- 0.29047 0.29367 0.33262 0.34806 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34958 Eigenvalues --- 0.38424 0.38618 0.41767 0.41790 0.41790 Eigenvalues --- 0.46489 0.66325 0.75480 0.81731 RFO step: Lambda=-1.15327787D-02 EMin= 2.30397132D-03 Quartic linear search produced a step of 0.60206. Iteration 1 RMS(Cart)= 0.06002786 RMS(Int)= 0.01898828 Iteration 2 RMS(Cart)= 0.02226705 RMS(Int)= 0.00442364 Iteration 3 RMS(Cart)= 0.00125513 RMS(Int)= 0.00428409 Iteration 4 RMS(Cart)= 0.00000991 RMS(Int)= 0.00428408 Iteration 5 RMS(Cart)= 0.00000020 RMS(Int)= 0.00428408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65044 -0.00312 -0.02497 0.01334 -0.01165 2.63879 R2 2.63756 -0.00586 -0.03273 0.01180 -0.02097 2.61659 R3 2.05238 -0.00032 -0.00447 0.00333 -0.00114 2.05124 R4 2.64466 -0.00582 -0.02845 0.00684 -0.02159 2.62307 R5 2.05325 -0.00055 -0.00394 0.00176 -0.00219 2.05106 R6 2.65744 -0.00292 -0.02076 0.01023 -0.01049 2.64695 R7 2.04895 0.00007 -0.00653 0.00721 0.00067 2.04963 R8 2.66910 0.00005 -0.01374 0.01471 0.00099 2.67008 R9 2.84167 -0.01918 -0.04125 -0.05635 -0.09760 2.74407 R10 2.64477 -0.00028 -0.02839 0.02848 0.00007 2.64484 R11 2.74739 -0.02920 -0.07525 -0.06417 -0.13943 2.60796 R12 2.05121 -0.00144 -0.00517 -0.00088 -0.00605 2.04516 R13 2.70395 -0.03599 -0.05590 -0.10001 -0.15590 2.54805 R14 2.36960 0.00482 -0.00462 0.01358 0.00896 2.37856 R15 2.53108 0.01050 0.03457 -0.00744 0.02713 2.55821 R16 2.06012 0.00023 0.00019 0.00080 0.00099 2.06111 R17 2.81554 -0.01340 -0.05698 -0.00811 -0.06508 2.75046 R18 2.04982 0.00082 -0.00601 0.00996 0.00395 2.05377 R19 2.33054 -0.02249 -0.04748 -0.00292 -0.05040 2.28015 R20 2.07582 0.00615 0.00964 0.01681 0.02645 2.10227 A1 2.09750 0.00019 0.00187 -0.00207 -0.00027 2.09723 A2 2.09925 0.00010 0.00293 -0.00229 0.00065 2.09990 A3 2.08643 -0.00029 -0.00480 0.00435 -0.00043 2.08599 A4 2.09787 0.00016 0.00209 -0.00399 -0.00190 2.09596 A5 2.09427 0.00020 -0.00007 0.00332 0.00324 2.09751 A6 2.09102 -0.00037 -0.00203 0.00071 -0.00133 2.08969 A7 2.10700 0.00318 0.00759 0.01081 0.01843 2.12543 A8 2.08446 -0.00056 -0.00598 0.00700 0.00096 2.08542 A9 2.09162 -0.00263 -0.00167 -0.01781 -0.01954 2.07208 A10 2.05891 -0.00437 -0.02136 -0.00136 -0.02269 2.03622 A11 2.11370 0.00134 0.01163 -0.00546 0.00611 2.11981 A12 2.11043 0.00303 0.00966 0.00702 0.01661 2.12704 A13 2.12434 0.00153 0.01803 -0.00975 0.00826 2.13259 A14 2.11946 0.00058 0.01509 -0.01472 0.00036 2.11982 A15 2.03938 -0.00211 -0.03312 0.02449 -0.00865 2.03074 A16 2.08074 -0.00068 -0.00822 0.00635 -0.00193 2.07881 A17 2.10863 0.00197 0.00857 0.00587 0.01446 2.12309 A18 2.09381 -0.00129 -0.00035 -0.01224 -0.01256 2.08125 A19 2.09347 0.00502 -0.00056 0.02052 -0.00217 2.09130 A20 2.15503 0.01477 0.03651 0.03675 0.05155 2.20658 A21 2.03044 -0.02031 -0.03850 -0.08892 -0.15201 1.87843 A22 2.16967 0.00657 0.04532 -0.00931 0.03594 2.20561 A23 2.04022 -0.00356 -0.03262 0.01537 -0.01731 2.02291 A24 2.07330 -0.00301 -0.01270 -0.00610 -0.01886 2.05444 A25 2.10577 0.00186 0.00685 0.00451 0.01135 2.11713 A26 2.13350 0.00204 0.02355 -0.01078 0.01277 2.14627 A27 2.04390 -0.00390 -0.03040 0.00629 -0.02411 2.01978 A28 2.12708 0.00613 0.01968 0.01832 0.03799 2.16507 A29 2.05545 -0.00703 -0.02345 -0.02760 -0.05105 2.00440 A30 2.10065 0.00090 0.00377 0.00929 0.01305 2.11371 D1 0.00372 0.00021 0.00224 0.00316 0.00545 0.00918 D2 3.13773 -0.00000 -0.00232 0.00888 0.00664 -3.13881 D3 -3.13890 -0.00002 0.00162 -0.00702 -0.00543 3.13886 D4 -0.00489 -0.00024 -0.00295 -0.00129 -0.00423 -0.00913 D5 0.00002 -0.00012 0.00001 -0.00578 -0.00581 -0.00580 D6 3.13830 -0.00032 -0.00198 -0.00899 -0.01111 3.12719 D7 -3.14055 0.00012 0.00063 0.00432 0.00498 -3.13557 D8 -0.00227 -0.00008 -0.00137 0.00111 -0.00032 -0.00259 D9 -0.00359 -0.00003 -0.00216 0.00627 0.00423 0.00064 D10 3.12282 -0.00069 -0.01130 0.00607 -0.00519 3.11763 D11 -3.13761 0.00018 0.00240 0.00055 0.00302 -3.13459 D12 -0.01120 -0.00048 -0.00674 0.00034 -0.00640 -0.01760 D13 -0.00026 -0.00024 -0.00016 -0.01262 -0.01278 -0.01304 D14 3.12372 -0.00075 -0.01076 0.00002 -0.01071 3.11300 D15 -3.12661 0.00041 0.00902 -0.01263 -0.00360 -3.13021 D16 -0.00263 -0.00011 -0.00159 0.00001 -0.00154 -0.00417 D17 0.00408 0.00034 0.00246 0.01000 0.01244 0.01652 D18 -3.13535 0.00023 0.00376 -0.00323 0.00047 -3.13487 D19 -3.11993 0.00087 0.01304 -0.00249 0.01048 -3.10945 D20 0.02383 0.00076 0.01434 -0.01572 -0.00149 0.02234 D21 0.39238 0.00096 0.02608 -0.06949 -0.04329 0.34909 D22 -2.74651 0.00144 0.02771 -0.05003 -0.02220 -2.76871 D23 -2.76734 0.00036 0.01516 -0.05656 -0.04152 -2.80886 D24 0.37695 0.00084 0.01679 -0.03710 -0.02042 0.35653 D25 -0.00398 -0.00017 -0.00240 -0.00091 -0.00342 -0.00740 D26 3.14089 0.00002 -0.00042 0.00224 0.00170 -3.14059 D27 3.13554 -0.00006 -0.00364 0.01170 0.00798 -3.13966 D28 -0.00277 0.00013 -0.00167 0.01485 0.01310 0.01033 D29 0.41118 0.00329 0.03740 0.09101 0.12375 0.53493 D30 -2.83297 -0.00417 -0.02435 -0.29565 -0.31537 3.13484 D31 -2.72835 0.00318 0.03864 0.07843 0.11243 -2.61592 D32 0.31068 -0.00428 -0.02311 -0.30823 -0.32669 -0.01601 D33 -3.13728 0.00053 0.00260 0.01552 0.01809 -3.11919 D34 0.00981 0.00066 0.00591 0.00981 0.01574 0.02556 D35 0.00157 0.00004 0.00094 -0.00425 -0.00334 -0.00177 D36 -3.13453 0.00017 0.00425 -0.00996 -0.00568 -3.14021 D37 -3.13951 -0.00000 0.00125 -0.00686 -0.00564 3.13804 D38 -0.00007 -0.00004 -0.00004 -0.00144 -0.00152 -0.00159 D39 -0.00314 -0.00011 -0.00189 -0.00149 -0.00335 -0.00649 D40 3.13630 -0.00015 -0.00319 0.00393 0.00077 3.13707 Item Value Threshold Converged? Maximum Force 0.035991 0.000450 NO RMS Force 0.007007 0.000300 NO Maximum Displacement 0.385166 0.001800 NO RMS Displacement 0.072805 0.001200 NO Predicted change in Energy=-1.392409D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088750 0.056286 -0.026787 2 6 0 0.050131 -0.017899 1.367095 3 6 0 1.231436 -0.053272 2.095108 4 6 0 2.484454 -0.015784 1.470190 5 6 0 2.487504 0.043525 0.058491 6 6 0 1.304676 0.083868 -0.688596 7 1 0 1.362534 0.127867 -1.768405 8 7 0 3.666302 0.076293 -0.658422 9 8 0 4.763747 -0.538509 -0.172894 10 8 0 3.778095 0.122331 -1.911280 11 6 0 3.715608 -0.017792 2.240155 12 6 0 3.859331 -0.424545 3.523324 13 6 0 5.146108 -0.352897 4.199706 14 8 0 5.329391 -0.697841 5.341332 15 1 0 5.976952 0.053850 3.581768 16 1 0 3.038211 -0.824024 4.112668 17 1 0 4.598162 0.368225 1.728594 18 1 0 1.190088 -0.088299 3.178369 19 1 0 -0.902858 -0.042143 1.886000 20 1 0 -0.832765 0.081590 -0.599860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396388 0.000000 3 C 2.412503 1.388068 0.000000 4 C 2.825869 2.436506 1.400708 0.000000 5 C 2.400303 2.767128 2.394761 1.412948 0.000000 6 C 1.384640 2.410416 2.788042 2.462147 1.399589 7 H 2.158908 3.402206 3.869977 3.430428 2.147142 8 N 3.632938 4.145875 3.677946 2.436438 1.380074 9 O 4.714947 4.986058 4.225696 2.857996 2.360844 10 O 4.143301 4.966398 4.750521 3.623109 2.356233 11 C 4.277688 3.768018 2.488657 1.452099 2.504328 12 C 5.201131 4.395985 3.013881 2.504541 3.755804 13 C 6.603600 5.839939 4.454634 3.827309 4.937103 14 O 7.539876 6.642851 5.267512 4.852278 6.044365 15 H 6.905983 6.327490 4.974089 4.081807 4.958814 16 H 5.158426 4.137225 2.815856 2.818260 4.182376 17 H 4.849069 4.578685 3.412747 2.163792 2.711006 18 H 3.392178 2.141301 1.084616 2.144415 3.381464 19 H 2.156786 1.085375 2.144542 3.412840 3.852490 20 H 1.085469 2.158313 3.397346 3.911334 3.385123 6 7 8 9 10 6 C 0.000000 7 H 1.082252 0.000000 8 N 2.361831 2.557747 0.000000 9 O 3.552249 3.815490 1.348371 0.000000 10 O 2.759390 2.419789 1.258678 2.104805 0.000000 11 C 3.794801 4.650455 2.900523 2.681892 4.154269 12 C 4.952274 5.877205 4.216052 3.806965 5.462654 13 C 6.232404 7.082719 5.096610 4.393208 6.280243 14 O 7.291738 8.183282 6.273930 5.545451 7.461875 15 H 6.329856 7.065599 4.828957 3.990018 5.917199 16 H 5.184742 6.188781 4.895750 4.628718 6.142554 17 H 4.095207 4.770332 2.579038 2.113112 3.739206 18 H 3.872492 4.954496 4.569430 4.919826 5.713726 19 H 3.393763 4.302973 5.231188 6.049449 6.029735 20 H 2.139283 2.487363 4.499450 5.646925 4.793903 11 12 13 14 15 11 C 0.000000 12 C 1.353745 0.000000 13 C 2.449176 1.455480 0.000000 14 O 3.561468 2.353916 1.206602 0.000000 15 H 2.630349 2.171773 1.112471 2.020010 0.000000 16 H 2.148297 1.086806 2.161658 2.602891 3.112670 17 H 1.090690 2.096523 2.631854 3.837065 2.331126 18 H 2.695083 2.712363 4.094293 4.709966 4.805935 19 H 4.632089 5.050297 6.483810 7.156129 7.086370 20 H 5.363139 6.266784 7.679292 8.595198 7.991184 16 17 18 19 20 16 H 0.000000 17 H 3.088481 0.000000 18 H 2.197673 3.731653 0.000000 19 H 4.593628 5.518551 2.460238 0.000000 20 H 6.165429 5.915980 4.289033 2.489924 0.000000 Stoichiometry C9H7NO3(3) Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.673179 -1.712991 -0.071180 2 6 0 -1.518497 -2.497945 -0.049797 3 6 0 -0.270177 -1.897259 0.037414 4 6 0 -0.124300 -0.505897 0.106792 5 6 0 -1.311669 0.258962 0.067196 6 6 0 -2.577256 -0.332760 -0.016493 7 1 0 -3.455515 0.299007 -0.044782 8 7 0 -1.282369 1.637677 0.120943 9 8 0 -0.229333 2.306482 -0.390839 10 8 0 -2.276921 2.408328 0.085833 11 6 0 1.182922 0.113610 0.233177 12 6 0 2.373214 -0.453754 -0.073300 13 6 0 3.625115 0.262164 0.123238 14 8 0 4.712332 -0.196222 -0.129212 15 1 0 3.516188 1.289774 0.535240 16 1 0 2.462727 -1.457822 -0.479479 17 1 0 1.192863 1.127490 0.635114 18 1 0 0.619027 -2.517122 0.075876 19 1 0 -1.593263 -3.579787 -0.095259 20 1 0 -3.651091 -2.178754 -0.141853 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2270867 0.5195119 0.3677361 Standard basis: 6-31G(d) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 392 primitive gaussians, 209 cartesian basis functions 47 alpha electrons 45 beta electrons nuclear repulsion energy 719.0659540060 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 3.74D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305136.kestrel.chem.wisc.edu/Gau-3253.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999976 0.000232 -0.000688 -0.006930 Ang= 0.80 deg. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0181 S= 1.0060 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. 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(UB3LYP) = -627.377651864 A.U. after 26 cycles NFock= 26 Conv=0.86D-08 -V/T= 2.0087 = 0.0000 = 0.0000 = 1.0000 = 2.0236 S= 1.0078 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0236, after 2.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002858063 0.000159492 -0.003712352 2 6 -0.002459968 -0.000252274 0.002940338 3 6 -0.002900542 -0.000120886 0.002224074 4 6 -0.001517417 -0.001305801 0.001456390 5 6 -0.012230815 0.000807219 -0.004075637 6 6 -0.004765119 0.002610318 0.000517543 7 1 0.000275719 -0.000490475 -0.000788223 8 7 0.015559695 -0.007065384 0.031310929 9 8 0.000767557 0.003986802 -0.009741217 10 8 0.003954210 0.000101500 -0.025645557 11 6 0.005276188 0.001019389 0.006492061 12 6 -0.006468179 0.001114748 -0.006281372 13 6 0.003633093 0.006516895 -0.014444233 14 8 0.003202285 -0.005788907 0.018908369 15 1 0.001027443 0.000310520 -0.000880831 16 1 -0.000469631 -0.001070968 -0.000712355 17 1 0.000745246 -0.000974123 0.002255971 18 1 -0.000089022 0.000443773 0.000114246 19 1 -0.000254146 0.000082457 0.000102950 20 1 -0.000428534 -0.000084297 -0.000041095 ------------------------------------------------------------------- Cartesian Forces: Max 0.031310929 RMS 0.007235307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025881909 RMS 0.004978344 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.17D-02 DEPred=-1.39D-02 R= 8.40D-01 TightC=F SS= 1.41D+00 RLast= 5.82D-01 DXNew= 8.4853D-01 1.7446D+00 Trust test= 8.40D-01 RLast= 5.82D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.00250 0.01265 Eigenvalues --- 0.01315 0.01677 0.01763 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01767 0.01773 0.01798 Eigenvalues --- 0.01875 0.03289 0.14663 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16028 0.16248 0.17131 Eigenvalues --- 0.22000 0.22006 0.22072 0.22561 0.22770 Eigenvalues --- 0.24612 0.24997 0.25423 0.25740 0.28784 Eigenvalues --- 0.29166 0.31036 0.34369 0.34806 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34879 0.34979 Eigenvalues --- 0.38381 0.38888 0.41759 0.41790 0.41854 Eigenvalues --- 0.47238 0.66310 0.76031 0.89581 RFO step: Lambda=-4.24194236D-03 EMin= 2.35156456D-03 Quartic linear search produced a step of -0.10056. Iteration 1 RMS(Cart)= 0.05671718 RMS(Int)= 0.00198420 Iteration 2 RMS(Cart)= 0.00276106 RMS(Int)= 0.00038414 Iteration 3 RMS(Cart)= 0.00000547 RMS(Int)= 0.00038413 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63879 0.00354 0.00117 0.00240 0.00352 2.64231 R2 2.61659 0.00272 0.00211 -0.00143 0.00064 2.61723 R3 2.05124 0.00038 0.00011 0.00026 0.00038 2.05162 R4 2.62307 0.00263 0.00217 -0.00125 0.00091 2.62398 R5 2.05106 0.00027 0.00022 -0.00013 0.00009 2.05116 R6 2.64695 0.00598 0.00105 0.00884 0.00993 2.65689 R7 2.04963 0.00010 -0.00007 -0.00039 -0.00046 2.04917 R8 2.67008 0.00862 -0.00010 0.01724 0.01719 2.68728 R9 2.74407 0.00872 0.00981 0.00587 0.01569 2.75976 R10 2.64484 0.00682 -0.00001 0.01147 0.01148 2.65632 R11 2.60796 0.01937 0.01402 0.02429 0.03831 2.64628 R12 2.04516 0.00078 0.00061 0.00040 0.00101 2.04617 R13 2.54805 -0.00470 0.01568 -0.04334 -0.02766 2.52039 R14 2.37856 0.02588 -0.00090 0.02940 0.02850 2.40706 R15 2.55821 -0.00346 -0.00273 0.00295 0.00022 2.55843 R16 2.06111 -0.00080 -0.00010 -0.00184 -0.00194 2.05917 R17 2.75046 0.00867 0.00654 0.00900 0.01555 2.76601 R18 2.05377 0.00036 -0.00040 0.00084 0.00045 2.05421 R19 2.28015 0.02003 0.00507 0.01128 0.01635 2.29649 R20 2.10227 0.00137 -0.00266 0.00880 0.00614 2.10840 A1 2.09723 -0.00037 0.00003 -0.00277 -0.00278 2.09445 A2 2.09990 -0.00002 -0.00007 0.00100 0.00096 2.10086 A3 2.08599 0.00038 0.00004 0.00176 0.00183 2.08782 A4 2.09596 0.00005 0.00019 -0.00142 -0.00127 2.09469 A5 2.09751 -0.00006 -0.00033 0.00101 0.00066 2.09818 A6 2.08969 0.00001 0.00013 0.00033 0.00044 2.09013 A7 2.12543 0.00178 -0.00185 0.01076 0.00892 2.13435 A8 2.08542 -0.00099 -0.00010 -0.00474 -0.00495 2.08046 A9 2.07208 -0.00080 0.00196 -0.00651 -0.00466 2.06742 A10 2.03622 -0.00099 0.00228 -0.00919 -0.00700 2.02922 A11 2.11981 -0.00112 -0.00061 -0.00205 -0.00299 2.11682 A12 2.12704 0.00210 -0.00167 0.01067 0.00866 2.13571 A13 2.13259 -0.00313 -0.00083 -0.00641 -0.00732 2.12527 A14 2.11982 0.00087 -0.00004 0.00451 0.00421 2.12403 A15 2.03074 0.00226 0.00087 0.00158 0.00219 2.03293 A16 2.07881 0.00266 0.00019 0.00881 0.00895 2.08776 A17 2.12309 -0.00109 -0.00145 -0.00019 -0.00172 2.12137 A18 2.08125 -0.00157 0.00126 -0.00879 -0.00760 2.07365 A19 2.09130 0.01544 0.00022 0.04823 0.05035 2.14165 A20 2.20658 -0.00438 -0.00518 -0.00735 -0.01064 2.19593 A21 1.87843 -0.00943 0.01529 -0.06860 -0.05116 1.82727 A22 2.20561 0.00111 -0.00361 0.01654 0.01293 2.21854 A23 2.02291 0.00193 0.00174 0.00368 0.00543 2.02833 A24 2.05444 -0.00303 0.00190 -0.02022 -0.01832 2.03612 A25 2.11713 -0.00108 -0.00114 -0.00146 -0.00263 2.11450 A26 2.14627 -0.00020 -0.00128 0.00414 0.00283 2.14910 A27 2.01978 0.00127 0.00242 -0.00272 -0.00032 2.01947 A28 2.16507 0.00026 -0.00382 0.01001 0.00593 2.17101 A29 2.00440 -0.00020 0.00513 -0.01293 -0.00804 1.99636 A30 2.11371 -0.00006 -0.00131 0.00299 0.00143 2.11513 D1 0.00918 0.00006 -0.00055 0.00494 0.00442 0.01360 D2 -3.13881 -0.00019 -0.00067 -0.00940 -0.01003 3.13434 D3 3.13886 0.00009 0.00055 0.00427 0.00482 -3.13951 D4 -0.00913 -0.00016 0.00043 -0.01007 -0.00963 -0.01876 D5 -0.00580 0.00031 0.00058 0.01314 0.01372 0.00793 D6 3.12719 -0.00018 0.00112 -0.00951 -0.00844 3.11875 D7 -3.13557 0.00028 -0.00050 0.01380 0.01333 -3.12224 D8 -0.00259 -0.00021 0.00003 -0.00884 -0.00883 -0.01142 D9 0.00064 -0.00016 -0.00043 -0.00944 -0.00983 -0.00919 D10 3.11763 -0.00054 0.00052 -0.03337 -0.03282 3.08481 D11 -3.13459 0.00008 -0.00030 0.00483 0.00456 -3.13003 D12 -0.01760 -0.00029 0.00064 -0.01910 -0.01843 -0.03604 D13 -0.01304 -0.00009 0.00129 -0.00414 -0.00296 -0.01601 D14 3.11300 -0.00070 0.00108 -0.04492 -0.04373 3.06927 D15 -3.13021 0.00028 0.00036 0.01959 0.01987 -3.11034 D16 -0.00417 -0.00033 0.00015 -0.02119 -0.02090 -0.02507 D17 0.01652 0.00043 -0.00125 0.02277 0.02143 0.03795 D18 -3.13487 -0.00030 -0.00005 -0.01742 -0.01750 3.13081 D19 -3.10945 0.00107 -0.00105 0.06385 0.06279 -3.04666 D20 0.02234 0.00034 0.00015 0.02366 0.02386 0.04620 D21 0.34909 0.00090 0.00435 0.11228 0.11672 0.46581 D22 -2.76871 0.00075 0.00223 0.11282 0.11512 -2.65358 D23 -2.80886 0.00023 0.00417 0.06919 0.07329 -2.73557 D24 0.35653 0.00008 0.00205 0.06972 0.07169 0.42822 D25 -0.00740 -0.00057 0.00034 -0.02767 -0.02729 -0.03469 D26 -3.14059 -0.00009 -0.00017 -0.00561 -0.00576 3.13683 D27 -3.13966 0.00013 -0.00080 0.01057 0.00970 -3.12997 D28 0.01033 0.00061 -0.00132 0.03263 0.03122 0.04156 D29 0.53493 -0.00028 -0.01244 0.03807 0.02613 0.56106 D30 3.13484 0.00133 0.03171 -0.04579 -0.01441 3.12043 D31 -2.61592 -0.00100 -0.01131 0.00007 -0.01090 -2.62682 D32 -0.01601 0.00061 0.03285 -0.08378 -0.05143 -0.06744 D33 -3.11919 0.00034 -0.00182 0.01045 0.00863 -3.11056 D34 0.02556 0.00066 -0.00158 0.02450 0.02293 0.04849 D35 -0.00177 0.00055 0.00034 0.01020 0.01052 0.00875 D36 -3.14021 0.00087 0.00057 0.02426 0.02483 -3.11539 D37 3.13804 0.00025 0.00057 0.01667 0.01723 -3.12792 D38 -0.00159 -0.00005 0.00015 -0.02443 -0.02428 -0.02587 D39 -0.00649 -0.00005 0.00034 0.00360 0.00394 -0.00255 D40 3.13707 -0.00036 -0.00008 -0.03751 -0.03757 3.09950 Item Value Threshold Converged? Maximum Force 0.025882 0.000450 NO RMS Force 0.004978 0.000300 NO Maximum Displacement 0.271775 0.001800 NO RMS Displacement 0.057012 0.001200 NO Predicted change in Energy=-2.355916D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.076850 0.076784 -0.034103 2 6 0 0.031943 -0.001810 1.361214 3 6 0 1.211294 -0.052338 2.092412 4 6 0 2.476389 -0.038407 1.479161 5 6 0 2.486322 0.010312 0.057985 6 6 0 1.297590 0.087976 -0.688188 7 1 0 1.361145 0.127087 -1.768400 8 7 0 3.682875 0.041378 -0.668839 9 8 0 4.795372 -0.564652 -0.251795 10 8 0 3.783486 0.063509 -1.938427 11 6 0 3.702777 -0.002199 2.271264 12 6 0 3.874546 -0.463366 3.532520 13 6 0 5.158758 -0.324894 4.221043 14 8 0 5.381807 -0.728562 5.345383 15 1 0 5.958669 0.157840 3.611174 16 1 0 3.091260 -0.967841 4.092544 17 1 0 4.566853 0.464954 1.799552 18 1 0 1.162277 -0.059435 3.175652 19 1 0 -0.922680 -0.004039 1.877777 20 1 0 -0.841678 0.118533 -0.611373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398250 0.000000 3 C 2.413649 1.388551 0.000000 4 C 2.839194 2.447563 1.405964 0.000000 5 C 2.412147 2.778944 2.401773 1.422045 0.000000 6 C 1.384976 2.410389 2.785475 2.470413 1.405663 7 H 2.158641 3.402627 3.867883 3.437704 2.148334 8 N 3.661633 4.177593 3.707020 2.464929 1.400349 9 O 4.766894 5.060518 4.313164 2.941229 2.399637 10 O 4.167226 4.996596 4.783017 3.660437 2.381413 11 C 4.297476 3.781959 2.498397 1.460400 2.525574 12 C 5.237849 4.437703 3.055449 2.520262 3.771462 13 C 6.640286 5.879391 4.493087 3.846440 4.958359 14 O 7.598027 6.709904 5.332192 4.885227 6.073412 15 H 6.920289 6.341442 4.988825 4.087819 4.970323 16 H 5.216045 4.213407 2.893604 2.841071 4.195283 17 H 4.865501 4.579893 3.407805 2.173951 2.751066 18 H 3.391052 2.138495 1.084372 2.146023 3.387891 19 H 2.158906 1.085425 2.145285 3.422534 3.864342 20 H 1.085669 2.160739 3.399168 3.924860 3.396371 6 7 8 9 10 6 C 0.000000 7 H 1.082786 0.000000 8 N 2.385818 2.570371 0.000000 9 O 3.584806 3.817395 1.333735 0.000000 10 O 2.782692 2.429133 1.273761 2.064758 0.000000 11 C 3.814631 4.671064 2.940493 2.806411 4.210977 12 C 4.975847 5.896233 4.235908 3.896052 5.497013 13 C 6.259363 7.106305 5.120872 4.493975 6.323076 14 O 7.331544 8.216067 6.296827 5.630202 7.499059 15 H 6.341533 7.076580 4.848846 4.098510 5.961408 16 H 5.214154 6.208287 4.902988 4.683998 6.157554 17 H 4.125414 4.808430 2.655897 2.306586 3.840223 18 H 3.869018 4.951564 4.598226 5.020161 5.748013 19 H 3.394443 4.304376 5.262931 6.127436 6.059370 20 H 2.140865 2.488215 4.525575 5.689672 4.812093 11 12 13 14 15 11 C 0.000000 12 C 1.353863 0.000000 13 C 2.454720 1.463707 0.000000 14 O 3.577282 2.372474 1.215252 0.000000 15 H 2.628691 2.176155 1.115719 2.031245 0.000000 16 H 2.150227 1.087042 2.168973 2.621730 3.117837 17 H 1.089666 2.084285 2.614924 3.829039 2.305091 18 H 2.697283 2.765306 4.139465 4.791648 4.821023 19 H 4.642164 5.095344 6.525161 7.231582 7.098156 20 H 5.382959 6.305016 7.717131 8.656343 8.004759 16 17 18 19 20 16 H 0.000000 17 H 3.080274 0.000000 18 H 2.320963 3.709417 0.000000 19 H 4.684637 5.510086 2.456541 0.000000 20 H 6.226961 5.931676 4.288248 2.493482 0.000000 Stoichiometry C9H7NO3(3) Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.690709 -1.720113 -0.057220 2 6 0 -1.539560 -2.513788 -0.051084 3 6 0 -0.286806 -1.919944 0.026577 4 6 0 -0.119313 -0.525437 0.090063 5 6 0 -1.308270 0.253663 0.050126 6 6 0 -2.581075 -0.340583 -0.002111 7 1 0 -3.454769 0.298549 -0.026496 8 7 0 -1.274379 1.651918 0.118776 9 8 0 -0.270463 2.373891 -0.380979 10 8 0 -2.285114 2.425432 0.068188 11 6 0 1.201954 0.072679 0.261172 12 6 0 2.392307 -0.456967 -0.106903 13 6 0 3.648781 0.243438 0.163550 14 8 0 4.746950 -0.170209 -0.152296 15 1 0 3.525848 1.234226 0.661602 16 1 0 2.484438 -1.406197 -0.628569 17 1 0 1.230707 1.042656 0.756844 18 1 0 0.594367 -2.549304 0.084037 19 1 0 -1.621642 -3.595496 -0.087368 20 1 0 -3.673138 -2.178455 -0.115809 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1987306 0.5127185 0.3621365 Standard basis: 6-31G(d) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 392 primitive gaussians, 209 cartesian basis functions 47 alpha electrons 45 beta electrons nuclear repulsion energy 714.3767133590 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 3.90D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305136.kestrel.chem.wisc.edu/Gau-3253.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 -0.001887 -0.000322 0.000037 Ang= -0.22 deg. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0235 S= 1.0078 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. 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(UB3LYP) = -627.379912586 A.U. after 24 cycles NFock= 24 Conv=0.27D-08 -V/T= 2.0090 = 0.0000 = 0.0000 = 1.0000 = 2.0227 S= 1.0075 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0227, after 2.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001865960 -0.000281525 -0.001025061 2 6 -0.001450872 0.000109220 0.000285935 3 6 0.001216839 -0.000036394 0.001972246 4 6 -0.001404494 0.000454860 -0.002469342 5 6 -0.005255004 0.002382642 -0.003049872 6 6 0.002060277 -0.000553429 0.000641194 7 1 0.000017157 -0.000033844 -0.000735983 8 7 0.008137036 -0.006662606 0.024787981 9 8 -0.002315659 0.003693308 -0.000520733 10 8 -0.001734595 0.001545969 -0.019084888 11 6 0.004719275 -0.000761879 0.003994340 12 6 -0.005595867 0.001253838 -0.003133988 13 6 0.004762627 -0.000366366 -0.006271944 14 8 -0.000422544 -0.000026880 0.003729160 15 1 -0.000651450 0.000842222 0.001654402 16 1 -0.001062320 -0.000343515 -0.000772014 17 1 0.000470581 -0.001022505 -0.000817958 18 1 0.000583680 -0.000372743 0.000750095 19 1 -0.000113796 -0.000035034 0.000141102 20 1 -0.000094909 0.000214662 -0.000074671 ------------------------------------------------------------------- Cartesian Forces: Max 0.024787981 RMS 0.004741749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018912181 RMS 0.002610516 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.26D-03 DEPred=-2.36D-03 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 2.60D-01 DXNew= 1.4270D+00 7.8020D-01 Trust test= 9.60D-01 RLast= 2.60D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00220 0.00237 0.00244 0.00319 0.01278 Eigenvalues --- 0.01374 0.01751 0.01761 0.01765 0.01765 Eigenvalues --- 0.01766 0.01767 0.01769 0.01796 0.01873 Eigenvalues --- 0.01933 0.03262 0.14518 0.15986 0.15991 Eigenvalues --- 0.15997 0.15999 0.16083 0.16240 0.16767 Eigenvalues --- 0.21702 0.22002 0.22042 0.22530 0.22650 Eigenvalues --- 0.23189 0.24682 0.25039 0.25882 0.28758 Eigenvalues --- 0.29008 0.31004 0.33285 0.34806 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34905 0.35178 Eigenvalues --- 0.38438 0.41110 0.41770 0.41783 0.43429 Eigenvalues --- 0.47325 0.66711 0.68192 0.80150 RFO step: Lambda=-3.65337290D-03 EMin= 2.20113819D-03 Quartic linear search produced a step of 0.02440. Iteration 1 RMS(Cart)= 0.06240459 RMS(Int)= 0.01210199 Iteration 2 RMS(Cart)= 0.01143239 RMS(Int)= 0.00617302 Iteration 3 RMS(Cart)= 0.00042642 RMS(Int)= 0.00615920 Iteration 4 RMS(Cart)= 0.00001406 RMS(Int)= 0.00615919 Iteration 5 RMS(Cart)= 0.00000051 RMS(Int)= 0.00615919 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64231 0.00230 0.00009 0.00551 0.00558 2.64789 R2 2.61723 0.00233 0.00002 0.00236 0.00237 2.61960 R3 2.05162 0.00013 0.00001 -0.00003 -0.00002 2.05160 R4 2.62398 0.00229 0.00002 0.00332 0.00334 2.62732 R5 2.05116 0.00017 0.00000 0.00003 0.00003 2.05119 R6 2.65689 0.00012 0.00024 0.00504 0.00528 2.66217 R7 2.04917 0.00073 -0.00001 0.00060 0.00059 2.04975 R8 2.68728 -0.00324 0.00042 0.00243 0.00286 2.69014 R9 2.75976 0.00098 0.00038 0.01520 0.01558 2.77533 R10 2.65632 -0.00069 0.00028 0.00206 0.00236 2.65867 R11 2.64628 0.00077 0.00093 0.02889 0.02982 2.67610 R12 2.04617 0.00073 0.00002 0.00249 0.00252 2.04869 R13 2.52039 -0.00377 -0.00067 -0.03171 -0.03239 2.48801 R14 2.40706 0.01891 0.00070 0.04557 0.04626 2.45332 R15 2.55843 -0.00531 0.00001 -0.00455 -0.00454 2.55389 R16 2.05917 0.00029 -0.00005 -0.00069 -0.00074 2.05843 R17 2.76601 0.00286 0.00038 0.01678 0.01716 2.78317 R18 2.05421 0.00053 0.00001 0.00058 0.00059 2.05480 R19 2.29649 0.00338 0.00040 0.01337 0.01377 2.31026 R20 2.10840 -0.00101 0.00015 0.00162 0.00177 2.11017 A1 2.09445 -0.00045 -0.00007 -0.00229 -0.00236 2.09209 A2 2.10086 0.00024 0.00002 0.00171 0.00173 2.10259 A3 2.08782 0.00020 0.00004 0.00063 0.00067 2.08849 A4 2.09469 -0.00035 -0.00003 -0.00034 -0.00038 2.09431 A5 2.09818 0.00025 0.00002 0.00077 0.00079 2.09897 A6 2.09013 0.00010 0.00001 -0.00045 -0.00044 2.08969 A7 2.13435 -0.00127 0.00022 0.00152 0.00174 2.13608 A8 2.08046 0.00129 -0.00012 0.00209 0.00196 2.08243 A9 2.06742 -0.00000 -0.00011 -0.00373 -0.00385 2.06357 A10 2.02922 0.00160 -0.00017 -0.00192 -0.00207 2.02715 A11 2.11682 0.00067 -0.00007 0.00302 0.00293 2.11975 A12 2.13571 -0.00224 0.00021 -0.00106 -0.00087 2.13484 A13 2.12527 0.00113 -0.00018 0.00043 0.00021 2.12548 A14 2.12403 -0.00563 0.00010 -0.01671 -0.01668 2.10735 A15 2.03293 0.00450 0.00005 0.01540 0.01535 2.04827 A16 2.08776 -0.00065 0.00022 0.00254 0.00278 2.09054 A17 2.12137 0.00031 -0.00004 0.00074 0.00068 2.12205 A18 2.07365 0.00035 -0.00019 -0.00344 -0.00364 2.07001 A19 2.14165 0.00356 0.00123 0.06705 0.06701 2.20867 A20 2.19593 -0.00545 -0.00026 -0.01465 -0.01619 2.17975 A21 1.82727 0.00262 -0.00125 -0.01063 -0.01327 1.81401 A22 2.21854 -0.00326 0.00032 0.00085 0.00111 2.21965 A23 2.02833 0.00139 0.00013 0.00530 0.00538 2.03371 A24 2.03612 0.00187 -0.00045 -0.00579 -0.00630 2.02982 A25 2.11450 -0.00139 -0.00006 -0.00809 -0.00818 2.10632 A26 2.14910 -0.00056 0.00007 0.00126 0.00131 2.15040 A27 2.01947 0.00195 -0.00001 0.00667 0.00664 2.02611 A28 2.17101 -0.00149 0.00014 0.00272 -0.02857 2.14244 A29 1.99636 0.00161 -0.00020 0.00803 -0.02422 1.97214 A30 2.11513 -0.00002 0.00003 0.00599 -0.02898 2.08616 D1 0.01360 -0.00018 0.00011 -0.00286 -0.00277 0.01083 D2 3.13434 0.00001 -0.00024 -0.00409 -0.00435 3.12999 D3 -3.13951 -0.00001 0.00012 0.00295 0.00309 -3.13642 D4 -0.01876 0.00018 -0.00024 0.00173 0.00151 -0.01725 D5 0.00793 -0.00004 0.00033 0.00483 0.00520 0.01313 D6 3.11875 0.00018 -0.00021 -0.00112 -0.00127 3.11747 D7 -3.12224 -0.00021 0.00033 -0.00095 -0.00062 -3.12286 D8 -0.01142 0.00001 -0.00022 -0.00690 -0.00709 -0.01851 D9 -0.00919 0.00009 -0.00024 0.00010 -0.00015 -0.00934 D10 3.08481 0.00042 -0.00080 -0.00320 -0.00399 3.08082 D11 -3.13003 -0.00010 0.00011 0.00131 0.00141 -3.12863 D12 -0.03604 0.00023 -0.00045 -0.00200 -0.00244 -0.03847 D13 -0.01601 0.00016 -0.00007 0.00060 0.00056 -0.01545 D14 3.06927 0.00060 -0.00107 0.00148 0.00047 3.06974 D15 -3.11034 -0.00020 0.00048 0.00373 0.00421 -3.10613 D16 -0.02507 0.00023 -0.00051 0.00461 0.00412 -0.02094 D17 0.03795 -0.00031 0.00052 0.00142 0.00192 0.03987 D18 3.13081 -0.00019 -0.00043 -0.02035 -0.02061 3.11021 D19 -3.04666 -0.00086 0.00153 0.00039 0.00187 -3.04479 D20 0.04620 -0.00074 0.00058 -0.02138 -0.02065 0.02555 D21 0.46581 -0.00069 0.00285 -0.04541 -0.04254 0.42327 D22 -2.65358 -0.00109 0.00281 -0.06599 -0.06322 -2.71681 D23 -2.73557 -0.00010 0.00179 -0.04449 -0.04266 -2.77823 D24 0.42822 -0.00050 0.00175 -0.06507 -0.06334 0.36487 D25 -0.03469 0.00029 -0.00067 -0.00422 -0.00491 -0.03960 D26 3.13683 0.00008 -0.00014 0.00150 0.00130 3.13814 D27 -3.12997 0.00044 0.00024 0.01731 0.01773 -3.11224 D28 0.04156 0.00023 0.00076 0.02303 0.02394 0.06550 D29 0.56106 -0.00184 0.00064 -0.13234 -0.13192 0.42914 D30 3.12043 0.00071 -0.00035 -0.03951 -0.03965 3.08079 D31 -2.62682 -0.00179 -0.00027 -0.15335 -0.15384 -2.78065 D32 -0.06744 0.00075 -0.00126 -0.06053 -0.06156 -0.12900 D33 -3.11056 0.00003 0.00021 0.00290 0.00315 -3.10742 D34 0.04849 0.00003 0.00056 0.01456 0.01515 0.06364 D35 0.00875 0.00042 0.00026 0.02369 0.02392 0.03267 D36 -3.11539 0.00043 0.00061 0.03535 0.03592 -3.07946 D37 -3.12792 -0.00140 0.00042 -0.23710 -0.23020 2.92506 D38 -0.02587 0.00146 -0.00059 0.24488 0.23782 0.21195 D39 -0.00255 -0.00143 0.00010 -0.24798 -0.24142 -0.24397 D40 3.09950 0.00143 -0.00092 0.23400 0.22661 -2.95708 Item Value Threshold Converged? Maximum Force 0.018912 0.000450 NO RMS Force 0.002611 0.000300 NO Maximum Displacement 0.286145 0.001800 NO RMS Displacement 0.067806 0.001200 NO Predicted change in Energy=-2.161019D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.063617 0.103024 -0.025901 2 6 0 0.027224 0.008795 1.371655 3 6 0 1.212400 -0.073830 2.093811 4 6 0 2.476368 -0.078199 1.471742 5 6 0 2.475928 -0.012427 0.049701 6 6 0 1.282337 0.100646 -0.686471 7 1 0 1.342189 0.149976 -1.767812 8 7 0 3.692820 0.027363 -0.673497 9 8 0 4.860716 -0.425861 -0.268487 10 8 0 3.787671 0.022966 -1.968261 11 6 0 3.717176 -0.076335 2.257431 12 6 0 3.881336 -0.513263 3.525734 13 6 0 5.188812 -0.404312 4.194872 14 8 0 5.333292 -0.577140 5.396478 15 1 0 5.909101 0.245459 3.641792 16 1 0 3.087239 -0.982712 4.101377 17 1 0 4.603726 0.322031 1.765644 18 1 0 1.173878 -0.089017 3.177704 19 1 0 -0.922998 0.020909 1.896170 20 1 0 -0.856977 0.172759 -0.597125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401202 0.000000 3 C 2.417470 1.390316 0.000000 4 C 2.845548 2.452732 1.408761 0.000000 5 C 2.416255 2.782834 2.403885 1.423561 0.000000 6 C 1.386231 2.412391 2.786629 2.472969 1.406909 7 H 2.161296 3.406658 3.870280 3.439932 2.148277 8 N 3.687305 4.197569 3.717623 2.468390 1.416130 9 O 4.832258 5.122659 4.360572 2.972268 2.441185 10 O 4.200922 5.029534 4.810595 3.682848 2.407093 11 C 4.312107 3.795733 2.510116 1.468644 2.533545 12 C 5.250609 4.445985 3.060510 2.526282 3.782699 13 C 6.658824 5.897729 4.509493 3.857349 4.969482 14 O 7.591725 6.685573 5.304968 4.880012 6.088633 15 H 6.902315 6.309201 4.955522 4.074007 4.975571 16 H 5.230252 4.218787 2.893339 2.847154 4.210846 17 H 4.885713 4.604098 3.430087 2.184540 2.753878 18 H 3.395975 2.141541 1.084683 2.146370 3.389041 19 H 2.162062 1.085442 2.146616 3.427193 3.868237 20 H 1.085658 2.164438 3.403567 3.931206 3.400138 6 7 8 9 10 6 C 0.000000 7 H 1.084119 0.000000 8 N 2.411631 2.595771 0.000000 9 O 3.640977 3.867764 1.316596 0.000000 10 O 2.815266 2.456969 1.298241 2.059637 0.000000 11 C 3.824437 4.679141 2.932864 2.794658 4.227447 12 C 4.987419 5.908365 4.238084 3.919558 5.520896 13 C 6.272403 7.117397 5.111297 4.475453 6.334822 14 O 7.339748 8.233144 6.316738 5.686655 7.549070 15 H 6.337332 7.080228 4.856047 4.103665 6.001889 16 H 5.230184 6.227002 4.917967 4.748790 6.192132 17 H 4.134429 4.811709 2.620303 2.182446 3.833723 18 H 3.870347 4.954147 4.603299 5.057911 5.772817 19 H 3.397042 4.309581 5.282898 6.191663 6.092967 20 H 2.142394 2.491457 4.552761 5.758330 4.845123 11 12 13 14 15 11 C 0.000000 12 C 1.351461 0.000000 13 C 2.454987 1.472790 0.000000 14 O 3.565986 2.368954 1.222539 0.000000 15 H 2.612383 2.168170 1.116654 2.021670 0.000000 16 H 2.149063 1.087353 2.181718 2.624220 3.111676 17 H 1.089276 2.077855 2.602124 3.811002 2.286876 18 H 2.704704 2.762505 4.153761 4.739403 4.769653 19 H 4.655231 5.101220 6.543628 7.193816 7.055154 20 H 5.397538 6.318244 7.736137 8.648992 7.984581 16 17 18 19 20 16 H 0.000000 17 H 3.075343 0.000000 18 H 2.304954 3.731854 0.000000 19 H 4.685317 5.536461 2.459940 0.000000 20 H 6.242426 5.951827 4.294442 2.498787 0.000000 Stoichiometry C9H7NO3(3) Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.681186 -1.757424 -0.013773 2 6 0 -1.517062 -2.537213 -0.024302 3 6 0 -0.269622 -1.924368 0.011659 4 6 0 -0.117443 -0.524326 0.048156 5 6 0 -1.319409 0.238127 0.026537 6 6 0 -2.585727 -0.374885 0.019522 7 1 0 -3.467518 0.255654 0.006161 8 7 0 -1.281199 1.651943 0.097887 9 8 0 -0.278170 2.427984 -0.255835 10 8 0 -2.319236 2.427739 0.020118 11 6 0 1.205948 0.099609 0.175650 12 6 0 2.397666 -0.434839 -0.171655 13 6 0 3.649503 0.305812 0.059541 14 8 0 4.752104 -0.214626 -0.029992 15 1 0 3.513605 1.197421 0.717933 16 1 0 2.497757 -1.404377 -0.653645 17 1 0 1.231824 1.103447 0.597742 18 1 0 0.622798 -2.538971 0.060521 19 1 0 -1.584393 -3.620459 -0.039461 20 1 0 -3.659268 -2.228041 -0.036802 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1819021 0.5124519 0.3591475 Standard basis: 6-31G(d) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 392 primitive gaussians, 209 cartesian basis functions 47 alpha electrons 45 beta electrons nuclear repulsion energy 712.1985349315 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 3.98D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305136.kestrel.chem.wisc.edu/Gau-3253.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999997 -0.000075 0.000048 -0.002478 Ang= -0.28 deg. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0227 S= 1.0076 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. 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(UB3LYP) = -627.373457401 A.U. after 25 cycles NFock= 25 Conv=0.75D-08 -V/T= 2.0093 = 0.0000 = 0.0000 = 1.0000 = 2.0250 S= 1.0083 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0250, after 2.0004 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000372227 -0.000407633 0.000680197 2 6 0.000401399 0.000096464 -0.000544404 3 6 0.002146292 0.000315867 0.000738898 4 6 0.000271033 0.002514064 0.000657118 5 6 0.009834879 0.001941543 -0.002303811 6 6 0.003995225 -0.002221889 -0.001709250 7 1 -0.000393943 0.000354876 -0.000161119 8 7 -0.005565384 -0.002111820 0.007356825 9 8 -0.004519148 0.000834200 0.001198061 10 8 -0.003162712 0.000921480 -0.003135443 11 6 0.000335916 -0.001805942 -0.000310095 12 6 0.001806405 -0.014233539 -0.005680861 13 6 -0.017005939 0.043978689 0.015934320 14 8 0.005378962 -0.015128921 -0.007369202 15 1 0.007391915 -0.014759675 -0.004919633 16 1 -0.000547110 0.000304847 -0.000063807 17 1 -0.000818068 -0.000125985 -0.000860117 18 1 0.000072592 -0.000578201 0.000513000 19 1 -0.000087038 -0.000061668 0.000030595 20 1 0.000092497 0.000173244 -0.000051272 ------------------------------------------------------------------- Cartesian Forces: Max 0.043978689 RMS 0.007752585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017038108 RMS 0.004217668 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 4 DE= 6.46D-03 DEPred=-2.16D-03 R=-2.99D+00 Trust test=-2.99D+00 RLast= 5.42D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00237 0.00273 0.01193 0.01282 Eigenvalues --- 0.01365 0.01736 0.01764 0.01765 0.01765 Eigenvalues --- 0.01766 0.01767 0.01770 0.01808 0.01881 Eigenvalues --- 0.03207 0.07049 0.13535 0.15176 0.15987 Eigenvalues --- 0.15997 0.16002 0.16091 0.16124 0.16337 Eigenvalues --- 0.18508 0.22002 0.22056 0.22492 0.22596 Eigenvalues --- 0.23106 0.24680 0.25130 0.26537 0.28736 Eigenvalues --- 0.28930 0.30627 0.33694 0.34803 0.34812 Eigenvalues --- 0.34813 0.34813 0.34819 0.34914 0.35268 Eigenvalues --- 0.38425 0.40750 0.41763 0.41786 0.42547 Eigenvalues --- 0.47538 0.59351 0.66908 0.79576 RFO step: Lambda=-3.51152379D-03 EMin= 2.30922556D-03 Quartic linear search produced a step of -0.82036. Iteration 1 RMS(Cart)= 0.07030459 RMS(Int)= 0.01239984 Iteration 2 RMS(Cart)= 0.01198785 RMS(Int)= 0.00131800 Iteration 3 RMS(Cart)= 0.00034364 RMS(Int)= 0.00127920 Iteration 4 RMS(Cart)= 0.00000077 RMS(Int)= 0.00127920 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64789 0.00003 -0.00458 0.00869 0.00410 2.65199 R2 2.61960 0.00002 -0.00194 0.00488 0.00291 2.62250 R3 2.05160 -0.00004 0.00002 -0.00014 -0.00013 2.05147 R4 2.62732 -0.00009 -0.00274 0.00613 0.00341 2.63073 R5 2.05119 0.00009 -0.00003 0.00017 0.00014 2.05133 R6 2.66217 -0.00207 -0.00434 0.00185 -0.00246 2.65971 R7 2.04975 0.00052 -0.00048 0.00217 0.00169 2.05144 R8 2.69014 -0.00193 -0.00235 -0.00811 -0.01044 2.67970 R9 2.77533 -0.00467 -0.01278 0.01134 -0.00144 2.77389 R10 2.65867 -0.00287 -0.00193 -0.00423 -0.00618 2.65249 R11 2.67610 -0.01416 -0.02447 0.01431 -0.01015 2.66595 R12 2.04869 0.00016 -0.00207 0.00401 0.00195 2.05063 R13 2.48801 -0.00393 0.02657 -0.04558 -0.01901 2.46899 R14 2.45332 0.00289 -0.03795 0.06576 0.02781 2.48113 R15 2.55389 -0.00238 0.00372 -0.01006 -0.00633 2.54756 R16 2.05843 -0.00032 0.00060 -0.00003 0.00057 2.05901 R17 2.78317 -0.00106 -0.01408 0.01948 0.00539 2.78856 R18 2.05480 0.00023 -0.00048 0.00144 0.00096 2.05575 R19 2.31026 -0.00447 -0.01130 0.01208 0.00078 2.31105 R20 2.11017 -0.00138 -0.00145 -0.00152 -0.00297 2.10720 A1 2.09209 0.00028 0.00193 -0.00190 -0.00000 2.09209 A2 2.10259 -0.00004 -0.00142 0.00218 0.00079 2.10338 A3 2.08849 -0.00024 -0.00055 -0.00023 -0.00077 2.08772 A4 2.09431 -0.00001 0.00031 0.00027 0.00058 2.09489 A5 2.09897 -0.00000 -0.00065 0.00105 0.00038 2.09935 A6 2.08969 0.00001 0.00036 -0.00114 -0.00080 2.08889 A7 2.13608 -0.00116 -0.00142 -0.00421 -0.00562 2.13047 A8 2.08243 0.00071 -0.00161 0.00867 0.00699 2.08942 A9 2.06357 0.00046 0.00316 -0.00388 -0.00079 2.06278 A10 2.02715 0.00086 0.00170 0.00237 0.00396 2.03111 A11 2.11975 -0.00225 -0.00241 0.00589 0.00328 2.12303 A12 2.13484 0.00142 0.00071 -0.00655 -0.00603 2.12881 A13 2.12548 0.00129 -0.00017 0.00643 0.00631 2.13178 A14 2.10735 0.00319 0.01369 -0.03214 -0.01843 2.08891 A15 2.04827 -0.00444 -0.01259 0.02532 0.01278 2.06106 A16 2.09054 -0.00125 -0.00228 -0.00242 -0.00474 2.08580 A17 2.12205 0.00020 -0.00056 0.00289 0.00233 2.12439 A18 2.07001 0.00106 0.00299 -0.00028 0.00271 2.07272 A19 2.20867 -0.00199 -0.05497 0.08311 0.02740 2.23606 A20 2.17975 -0.00358 0.01328 -0.02542 -0.01288 2.16686 A21 1.81401 0.00503 0.01088 0.01212 0.02222 1.83623 A22 2.21965 -0.00402 -0.00091 -0.01262 -0.01349 2.20616 A23 2.03371 0.00085 -0.00441 0.00731 0.00294 2.03665 A24 2.02982 0.00317 0.00516 0.00533 0.01053 2.04036 A25 2.10632 -0.00025 0.00671 -0.01318 -0.00647 2.09985 A26 2.15040 -0.00032 -0.00107 -0.00092 -0.00199 2.14841 A27 2.02611 0.00059 -0.00545 0.01411 0.00866 2.03477 A28 2.14244 0.00664 0.02344 -0.00505 0.01143 2.15387 A29 1.97214 0.00779 0.01987 0.03002 0.04294 2.01508 A30 2.08616 -0.00095 0.02377 0.01036 0.02718 2.11333 D1 0.01083 -0.00006 0.00227 -0.00839 -0.00607 0.00475 D2 3.12999 0.00017 0.00357 0.00118 0.00480 3.13480 D3 -3.13642 -0.00006 -0.00253 0.00121 -0.00134 -3.13775 D4 -0.01725 0.00018 -0.00124 0.01078 0.00954 -0.00771 D5 0.01313 -0.00022 -0.00427 -0.00231 -0.00662 0.00651 D6 3.11747 0.00005 0.00104 0.00391 0.00487 3.12234 D7 -3.12286 -0.00023 0.00051 -0.01184 -0.01132 -3.13417 D8 -0.01851 0.00004 0.00582 -0.00562 0.00017 -0.01835 D9 -0.00934 0.00016 0.00012 0.00791 0.00807 -0.00127 D10 3.08082 0.00055 0.00327 0.02105 0.02436 3.10517 D11 -3.12863 -0.00008 -0.00115 -0.00163 -0.00275 -3.13138 D12 -0.03847 0.00032 0.00200 0.01151 0.01353 -0.02494 D13 -0.01545 0.00003 -0.00046 0.00312 0.00256 -0.01289 D14 3.06974 0.00065 -0.00039 0.03639 0.03599 3.10573 D15 -3.10613 -0.00037 -0.00345 -0.01024 -0.01371 -3.11985 D16 -0.02094 0.00025 -0.00338 0.02303 0.01972 -0.00122 D17 0.03987 -0.00026 -0.00158 -0.01377 -0.01535 0.02452 D18 3.11021 0.00024 0.01690 -0.01934 -0.00269 3.10752 D19 -3.04479 -0.00075 -0.00154 -0.04779 -0.04923 -3.09402 D20 0.02555 -0.00026 0.01694 -0.05336 -0.03657 -0.01102 D21 0.42327 -0.00086 0.03490 -0.11041 -0.07550 0.34778 D22 -2.71681 -0.00008 0.05187 -0.13643 -0.08448 -2.80129 D23 -2.77823 -0.00023 0.03500 -0.07475 -0.03984 -2.81807 D24 0.36487 0.00055 0.05197 -0.10077 -0.04883 0.31605 D25 -0.03960 0.00040 0.00403 0.01370 0.01777 -0.02183 D26 3.13814 0.00015 -0.00107 0.00760 0.00662 -3.13842 D27 -3.11224 -0.00037 -0.01454 0.02132 0.00652 -3.10572 D28 0.06550 -0.00062 -0.01964 0.01522 -0.00463 0.06087 D29 0.42914 0.00018 0.10822 -0.20137 -0.09321 0.33593 D30 3.08079 -0.00008 0.03252 0.00195 0.03460 3.11539 D31 -2.78065 0.00086 0.12620 -0.20732 -0.08125 -2.86190 D32 -0.12900 0.00060 0.05050 -0.00400 0.04656 -0.08244 D33 -3.10742 0.00184 -0.00258 0.01470 0.01207 -3.09535 D34 0.06364 0.00062 -0.01243 0.01425 0.00181 0.06545 D35 0.03267 0.00106 -0.01962 0.04067 0.02106 0.05373 D36 -3.07946 -0.00016 -0.02947 0.04022 0.01080 -3.06866 D37 2.92506 0.01592 0.18885 0.04810 0.23679 -3.12133 D38 0.21195 -0.01693 -0.19510 -0.04203 -0.23701 -0.02506 D39 -0.24397 0.01704 0.19805 0.04831 0.24625 0.00227 D40 -2.95708 -0.01581 -0.18590 -0.04181 -0.22755 3.09855 Item Value Threshold Converged? Maximum Force 0.017038 0.000450 NO RMS Force 0.004218 0.000300 NO Maximum Displacement 0.387884 0.001800 NO RMS Displacement 0.076975 0.001200 NO Predicted change in Energy=-2.508236D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059982 0.062025 -0.031581 2 6 0 0.021769 0.002824 1.370020 3 6 0 1.207439 -0.048938 2.097694 4 6 0 2.468502 -0.045751 1.472676 5 6 0 2.468956 -0.003143 0.055282 6 6 0 1.281500 0.063124 -0.690212 7 1 0 1.345742 0.090301 -1.773117 8 7 0 3.694490 0.044427 -0.641884 9 8 0 4.882676 -0.281911 -0.207428 10 8 0 3.797923 0.057523 -1.950696 11 6 0 3.713400 -0.055820 2.250366 12 6 0 3.850639 -0.438104 3.535832 13 6 0 5.161318 -0.338845 4.206501 14 8 0 5.354347 -0.688147 5.362504 15 1 0 5.996632 0.040200 3.572480 16 1 0 3.031744 -0.844841 4.125248 17 1 0 4.615392 0.272048 1.734518 18 1 0 1.172874 -0.060313 3.182662 19 1 0 -0.929781 0.007947 1.892393 20 1 0 -0.859688 0.106225 -0.606701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403372 0.000000 3 C 2.421318 1.392121 0.000000 4 C 2.841721 2.449367 1.407458 0.000000 5 C 2.411420 2.778002 2.401035 1.418035 0.000000 6 C 1.387769 2.415598 2.791140 2.469598 1.403639 7 H 2.164930 3.411724 3.875782 3.437190 2.147879 8 N 3.685434 4.187883 3.701273 2.445924 1.410757 9 O 4.838140 5.118382 4.344563 2.950722 2.443926 10 O 4.201812 5.028865 4.807432 3.673895 2.407027 11 C 4.309134 3.795601 2.510617 1.467881 2.523849 12 C 5.229306 4.421018 3.034171 2.514130 3.769943 13 C 6.644220 5.880248 4.490464 3.848500 4.959247 14 O 7.595342 6.697294 5.316429 4.885850 6.079582 15 H 6.945038 6.367983 5.011917 4.106612 4.981673 16 H 5.189702 4.167705 2.841219 2.826999 4.194021 17 H 4.890295 4.615919 3.442248 2.186022 2.739116 18 H 3.403653 2.148184 1.085578 2.145440 3.385794 19 H 2.164309 1.085518 2.147812 3.424526 3.863485 20 H 1.085592 2.166815 3.407469 3.927310 3.395593 6 7 8 9 10 6 C 0.000000 7 H 1.085149 0.000000 8 N 2.413546 2.607376 0.000000 9 O 3.649740 3.885850 1.306536 0.000000 10 O 2.814470 2.458822 1.312958 2.081079 0.000000 11 C 3.817760 4.670715 2.894049 2.731131 4.203441 12 C 4.971031 5.893951 4.208387 3.886063 5.509121 13 C 6.260380 7.106237 5.079893 4.423081 6.318783 14 O 7.334021 8.221434 6.272516 5.604609 7.514078 15 H 6.356378 7.085810 4.802160 3.953777 5.944753 16 H 5.203500 6.205466 4.894443 4.744989 6.190185 17 H 4.127688 4.798661 2.558742 2.037024 3.780883 18 H 3.876363 4.961079 4.582212 5.030353 5.766813 19 H 3.400391 4.315176 5.273308 6.186916 6.092863 20 H 2.143249 2.494935 4.554733 5.769300 4.847890 11 12 13 14 15 11 C 0.000000 12 C 1.348109 0.000000 13 C 2.450108 1.475645 0.000000 14 O 3.574625 2.379157 1.222954 0.000000 15 H 2.640143 2.198955 1.115082 2.036469 0.000000 16 H 2.145319 1.087859 2.190370 2.636255 3.143153 17 H 1.089580 2.081800 2.604212 3.824959 2.310775 18 H 2.706191 2.727248 4.127167 4.757163 4.840528 19 H 4.657397 5.074669 6.525093 7.212245 7.127337 20 H 5.394648 6.296352 7.721238 8.653130 8.029885 16 17 18 19 20 16 H 0.000000 17 H 3.077495 0.000000 18 H 2.226960 3.749469 0.000000 19 H 4.626724 5.553703 2.467916 0.000000 20 H 6.199929 5.956955 4.303291 2.502008 0.000000 Stoichiometry C9H7NO3(3) Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.703908 -1.728410 -0.047957 2 6 0 -1.547733 -2.522749 -0.006263 3 6 0 -0.292632 -1.923538 0.054316 4 6 0 -0.132304 -0.525386 0.074390 5 6 0 -1.320667 0.245890 0.013138 6 6 0 -2.592914 -0.345154 -0.034386 7 1 0 -3.465750 0.297735 -0.083365 8 7 0 -1.243819 1.653389 0.070377 9 8 0 -0.208186 2.414721 -0.163875 10 8 0 -2.283023 2.452071 -0.007212 11 6 0 1.193002 0.096240 0.183101 12 6 0 2.375698 -0.487094 -0.096806 13 6 0 3.637508 0.247736 0.116240 14 8 0 4.739287 -0.218426 -0.137516 15 1 0 3.526461 1.292822 0.488894 16 1 0 2.460801 -1.494088 -0.499493 17 1 0 1.221382 1.133094 0.516738 18 1 0 0.596606 -2.542677 0.120661 19 1 0 -1.626946 -3.605365 -0.010198 20 1 0 -3.686732 -2.187380 -0.091693 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1868396 0.5159046 0.3608282 Standard basis: 6-31G(d) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 392 primitive gaussians, 209 cartesian basis functions 47 alpha electrons 45 beta electrons nuclear repulsion energy 713.3845757792 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 3.92D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Lowest energy guess from the checkpoint file: "/scratch/305136.kestrel.chem.wisc.edu/Gau-3253.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000763 0.000214 0.002797 Ang= 0.33 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000649 0.000130 0.005291 Ang= 0.61 deg. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0232 S= 1.0077 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(UB3LYP) = -627.380042581 A.U. after 29 cycles NFock= 29 Conv=0.61D-08 -V/T= 2.0093 = 0.0000 = 0.0000 = 1.0000 = 2.0264 S= 1.0088 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0264, after 2.0004 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001929263 -0.000088519 0.001075430 2 6 0.001393162 -0.000156864 -0.000246441 3 6 0.000365318 0.000377880 -0.000065699 4 6 0.001021145 -0.001329643 0.003918189 5 6 0.016011800 0.001181005 -0.002023549 6 6 0.000547516 -0.000856077 -0.003308279 7 1 -0.000665220 0.000362548 0.000512330 8 7 -0.011626093 0.000770398 -0.005203482 9 8 -0.003251804 -0.000961878 -0.003960073 10 8 -0.000006310 -0.000499709 0.006965445 11 6 -0.002847685 0.000453432 -0.001002289 12 6 0.003921293 0.001435393 0.002590828 13 6 -0.002029761 -0.008767645 0.005555781 14 8 -0.000706570 0.004525441 -0.007471065 15 1 -0.002240171 0.001059874 0.001093178 16 1 0.000885273 0.000783221 0.000669254 17 1 -0.001864177 0.001724511 0.001449297 18 1 -0.000776850 0.000042228 -0.000435646 19 1 -0.000105270 0.000049705 -0.000164284 20 1 0.000045142 -0.000105301 0.000051077 ------------------------------------------------------------------- Cartesian Forces: Max 0.016011800 RMS 0.003604458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015680132 RMS 0.003389456 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 4 6 DE= -1.30D-04 DEPred=-2.51D-03 R= 5.18D-02 Trust test= 5.18D-02 RLast= 4.47D-01 DXMaxT set to 2.12D-01 ITU= -1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00243 0.00328 0.00953 0.01288 Eigenvalues --- 0.01363 0.01763 0.01765 0.01765 0.01765 Eigenvalues --- 0.01766 0.01768 0.01788 0.01851 0.01880 Eigenvalues --- 0.03188 0.07175 0.09752 0.15620 0.15997 Eigenvalues --- 0.15999 0.16005 0.16068 0.16163 0.16285 Eigenvalues --- 0.18887 0.22001 0.22029 0.22176 0.22621 Eigenvalues --- 0.23287 0.24719 0.25293 0.28360 0.28644 Eigenvalues --- 0.30154 0.31767 0.34457 0.34803 0.34813 Eigenvalues --- 0.34813 0.34813 0.34843 0.34993 0.38436 Eigenvalues --- 0.39961 0.40682 0.41753 0.41939 0.43683 Eigenvalues --- 0.46893 0.61760 0.66891 0.80364 RFO step: Lambda=-1.19440400D-03 EMin= 2.36723869D-03 Quartic linear search produced a step of -0.49755. Iteration 1 RMS(Cart)= 0.07332184 RMS(Int)= 0.00416152 Iteration 2 RMS(Cart)= 0.00437622 RMS(Int)= 0.00050462 Iteration 3 RMS(Cart)= 0.00001764 RMS(Int)= 0.00050442 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00050442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65199 -0.00219 -0.00482 0.00488 0.00006 2.65205 R2 2.62250 -0.00210 -0.00263 0.00294 0.00032 2.62282 R3 2.05147 -0.00007 0.00007 0.00034 0.00041 2.05188 R4 2.63073 -0.00218 -0.00336 0.00298 -0.00039 2.63033 R5 2.05133 0.00001 -0.00009 0.00047 0.00039 2.05172 R6 2.65971 -0.00036 -0.00140 0.00277 0.00136 2.66107 R7 2.05144 -0.00041 -0.00113 0.00178 0.00065 2.05209 R8 2.67970 0.00809 0.00377 0.00656 0.01033 2.69003 R9 2.77389 -0.00262 -0.00703 -0.00078 -0.00782 2.76607 R10 2.65249 0.00059 0.00190 0.00215 0.00406 2.65656 R11 2.66595 -0.01187 -0.00979 -0.01242 -0.02221 2.64374 R12 2.05063 -0.00054 -0.00222 0.00190 -0.00032 2.05031 R13 2.46899 -0.00403 0.02557 -0.04089 -0.01532 2.45368 R14 2.48113 -0.00695 -0.03685 0.03815 0.00129 2.48243 R15 2.54756 0.00258 0.00541 -0.00630 -0.00088 2.54667 R16 2.05901 -0.00171 0.00008 -0.00229 -0.00221 2.05679 R17 2.78856 -0.00501 -0.01122 0.00605 -0.00518 2.78339 R18 2.05575 -0.00060 -0.00077 0.00132 0.00055 2.05631 R19 2.31105 -0.00847 -0.00724 0.00360 -0.00364 2.30741 R20 2.10720 -0.00194 0.00060 -0.00231 -0.00171 2.10549 A1 2.09209 0.00111 0.00117 -0.00029 0.00091 2.09299 A2 2.10338 -0.00058 -0.00125 0.00024 -0.00100 2.10237 A3 2.08772 -0.00053 0.00005 0.00004 0.00009 2.08781 A4 2.09489 0.00060 -0.00010 -0.00025 -0.00036 2.09453 A5 2.09935 -0.00050 -0.00058 0.00028 -0.00029 2.09906 A6 2.08889 -0.00010 0.00062 0.00002 0.00065 2.08955 A7 2.13047 0.00127 0.00193 0.00054 0.00246 2.13293 A8 2.08942 -0.00145 -0.00446 0.00259 -0.00185 2.08757 A9 2.06278 0.00018 0.00231 -0.00287 -0.00054 2.06224 A10 2.03111 -0.00162 -0.00094 -0.00012 -0.00099 2.03012 A11 2.12303 -0.00705 -0.00309 -0.01153 -0.01454 2.10849 A12 2.12881 0.00866 0.00343 0.01193 0.01545 2.14425 A13 2.13178 -0.00213 -0.00324 -0.00082 -0.00411 2.12767 A14 2.08891 0.01568 0.01747 0.00785 0.02525 2.11417 A15 2.06106 -0.01351 -0.01400 -0.00618 -0.02025 2.04080 A16 2.08580 0.00078 0.00098 0.00111 0.00211 2.08791 A17 2.12439 -0.00106 -0.00150 -0.00099 -0.00250 2.12188 A18 2.07272 0.00028 0.00046 -0.00007 0.00038 2.07310 A19 2.23606 0.00277 -0.04697 0.05019 0.00587 2.24193 A20 2.16686 -0.00092 0.01447 -0.02421 -0.00708 2.15978 A21 1.83623 -0.00233 -0.00445 -0.01263 -0.01426 1.82197 A22 2.20616 -0.00137 0.00616 -0.01421 -0.00805 2.19810 A23 2.03665 0.00061 -0.00414 0.00925 0.00511 2.04176 A24 2.04036 0.00076 -0.00211 0.00500 0.00289 2.04324 A25 2.09985 0.00128 0.00729 -0.00535 0.00194 2.10179 A26 2.14841 0.00038 0.00034 -0.00161 -0.00127 2.14715 A27 2.03477 -0.00166 -0.00761 0.00700 -0.00062 2.03415 A28 2.15387 0.00225 0.00853 -0.00055 0.00785 2.16172 A29 2.01508 -0.00174 -0.00931 0.00496 -0.00449 2.01059 A30 2.11333 -0.00036 0.00090 -0.00333 -0.00256 2.11077 D1 0.00475 0.00016 0.00440 -0.00336 0.00102 0.00577 D2 3.13480 0.00008 -0.00023 0.00179 0.00154 3.13633 D3 -3.13775 -0.00003 -0.00087 -0.00096 -0.00182 -3.13958 D4 -0.00771 -0.00011 -0.00550 0.00419 -0.00130 -0.00902 D5 0.00651 -0.00011 0.00070 -0.00253 -0.00180 0.00471 D6 3.12234 -0.00024 -0.00179 -0.00065 -0.00237 3.11997 D7 -3.13417 0.00008 0.00594 -0.00491 0.00102 -3.13315 D8 -0.01835 -0.00005 0.00345 -0.00302 0.00044 -0.01790 D9 -0.00127 0.00000 -0.00394 0.00379 -0.00017 -0.00144 D10 3.10517 -0.00014 -0.01013 0.01249 0.00235 3.10752 D11 -3.13138 0.00009 0.00067 -0.00134 -0.00069 -3.13207 D12 -0.02494 -0.00005 -0.00552 0.00737 0.00184 -0.02310 D13 -0.01289 -0.00015 -0.00155 0.00167 0.00017 -0.01272 D14 3.10573 -0.00036 -0.01814 0.01478 -0.00333 3.10241 D15 -3.11985 0.00002 0.00473 -0.00701 -0.00229 -3.12213 D16 -0.00122 -0.00019 -0.01186 0.00609 -0.00579 -0.00701 D17 0.02452 0.00013 0.00668 -0.00777 -0.00109 0.02344 D18 3.10752 0.00041 0.01159 0.00924 0.02099 3.12851 D19 -3.09402 0.00057 0.02356 -0.02058 0.00292 -3.09109 D20 -0.01102 0.00085 0.02847 -0.00358 0.02500 0.01398 D21 0.34778 0.00048 0.05873 0.02267 0.08137 0.42915 D22 -2.80129 0.00126 0.07349 0.02917 0.10265 -2.69864 D23 -2.81807 0.00010 0.04105 0.03633 0.07738 -2.74069 D24 0.31605 0.00088 0.05581 0.04282 0.09867 0.41471 D25 -0.02183 -0.00002 -0.00640 0.00833 0.00190 -0.01993 D26 -3.13842 0.00013 -0.00394 0.00651 0.00250 -3.13592 D27 -3.10572 -0.00122 -0.01206 -0.00887 -0.02074 -3.12647 D28 0.06087 -0.00108 -0.00961 -0.01068 -0.02014 0.04073 D29 0.33593 0.00196 0.11201 0.07327 0.18565 0.52158 D30 3.11539 -0.00048 0.00251 0.12352 0.12562 -3.04217 D31 -2.86190 0.00256 0.11697 0.08974 0.20712 -2.65478 D32 -0.08244 0.00012 0.00746 0.14000 0.14709 0.06466 D33 -3.09535 -0.00034 -0.00757 0.01183 0.00425 -3.09110 D34 0.06545 -0.00033 -0.00844 0.00867 0.00023 0.06567 D35 0.05373 -0.00112 -0.02238 0.00531 -0.01706 0.03667 D36 -3.06866 -0.00110 -0.02325 0.00215 -0.02108 -3.08974 D37 -3.12133 -0.00190 -0.00328 -0.02622 -0.02951 3.13235 D38 -0.02506 0.00169 -0.00041 0.00086 0.00045 -0.02461 D39 0.00227 -0.00190 -0.00240 -0.02334 -0.02574 -0.02347 D40 3.09855 0.00170 0.00047 0.00373 0.00421 3.10276 Item Value Threshold Converged? Maximum Force 0.015680 0.000450 NO RMS Force 0.003389 0.000300 NO Maximum Displacement 0.384966 0.001800 NO RMS Displacement 0.073402 0.001200 NO Predicted change in Energy=-1.359444D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.075907 0.055132 -0.024632 2 6 0 0.042315 0.011197 1.377682 3 6 0 1.230545 -0.027122 2.101605 4 6 0 2.491597 -0.025370 1.474942 5 6 0 2.489023 0.001710 0.051699 6 6 0 1.294884 0.053374 -0.688307 7 1 0 1.351898 0.066733 -1.771705 8 7 0 3.685206 0.021524 -0.673541 9 8 0 4.835324 -0.485626 -0.348044 10 8 0 3.744982 0.155117 -1.979005 11 6 0 3.722398 -0.017071 2.267157 12 6 0 3.852242 -0.464646 3.531653 13 6 0 5.138273 -0.339709 4.238734 14 8 0 5.323029 -0.714629 5.385996 15 1 0 5.963491 0.116668 3.645335 16 1 0 3.041118 -0.941673 4.078094 17 1 0 4.610413 0.399746 1.795641 18 1 0 1.197702 -0.028860 3.187027 19 1 0 -0.907967 0.017257 1.902772 20 1 0 -0.846524 0.087078 -0.596546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403405 0.000000 3 C 2.420917 1.391913 0.000000 4 C 2.844426 2.451485 1.408177 0.000000 5 C 2.414914 2.782930 2.405559 1.423503 0.000000 6 C 1.387938 2.416407 2.791815 2.473453 1.405790 7 H 2.163457 3.411265 3.876347 3.442109 2.149903 8 N 3.667322 4.180703 3.705288 2.458227 1.399007 9 O 4.800944 5.118388 4.382401 3.004691 2.429490 10 O 4.158326 4.999781 4.796559 3.678763 2.392640 11 C 4.307483 3.786156 2.497367 1.463743 2.535709 12 C 5.213256 4.402449 3.018238 2.504871 3.766422 13 C 6.630214 5.854702 4.464904 3.839564 4.966523 14 O 7.576260 6.669284 5.292288 4.877338 6.082718 15 H 6.938018 6.341427 4.980417 4.096929 4.999936 16 H 5.159308 4.146445 2.832152 2.813892 4.172126 17 H 4.898357 4.603605 3.420430 2.184709 2.774899 18 H 3.402974 2.147150 1.085920 2.146023 3.390977 19 H 2.164332 1.085722 2.148194 3.426645 3.868624 20 H 1.085810 2.166418 3.406945 3.930236 3.399026 6 7 8 9 10 6 C 0.000000 7 H 1.084979 0.000000 8 N 2.390580 2.579212 0.000000 9 O 3.597362 3.803442 1.298430 0.000000 10 O 2.771142 2.403672 1.313643 2.063840 0.000000 11 C 3.825252 4.683876 2.941186 2.880524 4.249712 12 C 4.961501 5.887248 4.236498 4.002367 5.546437 13 C 6.261141 7.115280 5.135400 4.599087 6.391118 14 O 7.328911 8.222718 6.319998 5.759298 7.582212 15 H 6.370271 7.114324 4.883884 4.193160 6.046194 16 H 5.172817 6.171750 4.890872 4.797692 6.195710 17 H 4.157247 4.843013 2.663816 2.330204 3.880305 18 H 3.877425 4.962049 4.592842 5.092902 5.762844 19 H 3.401111 4.314072 5.266369 6.189060 6.061117 20 H 2.143638 2.492884 4.532858 5.716042 4.795596 11 12 13 14 15 11 C 0.000000 12 C 1.347640 0.000000 13 C 2.448655 1.472905 0.000000 14 O 3.574320 2.379978 1.221028 0.000000 15 H 2.634342 2.192766 1.114175 2.032522 0.000000 16 H 2.144417 1.088151 2.187744 2.639938 3.138093 17 H 1.088409 2.082243 2.606556 3.826265 2.309182 18 H 2.687079 2.712058 4.090332 4.724835 4.789987 19 H 4.644808 5.054213 6.491622 7.175919 7.089664 20 H 5.393207 6.278919 7.705833 8.631160 8.023137 16 17 18 19 20 16 H 0.000000 17 H 3.077610 0.000000 18 H 2.241743 3.710291 0.000000 19 H 4.609430 5.532657 2.466836 0.000000 20 H 6.166388 5.966446 4.302060 2.501048 0.000000 Stoichiometry C9H7NO3(3) Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.634593 -1.786036 -0.073049 2 6 0 -1.457272 -2.548202 -0.022419 3 6 0 -0.220895 -1.914507 0.062584 4 6 0 -0.097152 -0.512253 0.099089 5 6 0 -1.309527 0.230346 0.028004 6 6 0 -2.563850 -0.400182 -0.045181 7 1 0 -3.455391 0.215450 -0.102875 8 7 0 -1.304882 1.628662 0.071709 9 8 0 -0.384039 2.446324 -0.339869 10 8 0 -2.394491 2.360925 0.118632 11 6 0 1.215125 0.121168 0.237837 12 6 0 2.397138 -0.422900 -0.112834 13 6 0 3.655250 0.300201 0.139606 14 8 0 4.759673 -0.136916 -0.143393 15 1 0 3.539170 1.306230 0.604168 16 1 0 2.482552 -1.391992 -0.600317 17 1 0 1.238810 1.117525 0.675268 18 1 0 0.683884 -2.510806 0.133480 19 1 0 -1.506304 -3.632691 -0.038944 20 1 0 -3.603030 -2.272816 -0.137530 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1866766 0.5105766 0.3595348 Standard basis: 6-31G(d) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 392 primitive gaussians, 209 cartesian basis functions 47 alpha electrons 45 beta electrons nuclear repulsion energy 712.5623824919 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 3.95D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305136.kestrel.chem.wisc.edu/Gau-3253.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999904 -0.000734 -0.000558 -0.013832 Ang= -1.59 deg. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0264 S= 1.0088 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. 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(UB3LYP) = -627.380777270 A.U. after 25 cycles NFock= 25 Conv=0.61D-08 -V/T= 2.0092 = 0.0000 = 0.0000 = 1.0000 = 2.0250 S= 1.0083 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0250, after 2.0004 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001413677 0.000470185 0.001556444 2 6 0.000890346 -0.000180592 -0.001343211 3 6 0.000748418 -0.000254617 -0.000620281 4 6 -0.002294331 -0.001699552 -0.000576237 5 6 0.004544213 -0.000279612 0.001059088 6 6 -0.000773503 0.000275763 -0.000638621 7 1 -0.000396482 0.000008257 0.000770414 8 7 -0.004767240 0.003101947 -0.005039979 9 8 0.001662596 -0.000898463 0.004764411 10 8 -0.001320214 -0.000750405 0.002417998 11 6 -0.000109537 0.000842661 -0.002410152 12 6 0.002793329 0.000308483 0.002882174 13 6 -0.000697783 -0.004103305 0.004195873 14 8 -0.000958859 0.002371202 -0.005232804 15 1 -0.001349292 0.000248379 0.000302023 16 1 0.000874354 0.000507624 0.000055039 17 1 0.000045610 -0.000273887 -0.001378112 18 1 -0.000445775 0.000411080 -0.000700023 19 1 0.000034078 0.000052587 -0.000159982 20 1 0.000106395 -0.000157736 0.000095938 ------------------------------------------------------------------- Cartesian Forces: Max 0.005232804 RMS 0.001958398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005789951 RMS 0.001554853 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 5 4 6 7 DE= -7.35D-04 DEPred=-1.36D-03 R= 5.40D-01 TightC=F SS= 1.41D+00 RLast= 3.94D-01 DXNew= 3.5676D-01 1.1809D+00 Trust test= 5.40D-01 RLast= 3.94D-01 DXMaxT set to 3.57D-01 ITU= 1 -1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00251 0.00420 0.01116 0.01288 Eigenvalues --- 0.01365 0.01762 0.01765 0.01765 0.01766 Eigenvalues --- 0.01766 0.01769 0.01791 0.01850 0.01876 Eigenvalues --- 0.03268 0.07374 0.13364 0.15847 0.15998 Eigenvalues --- 0.16001 0.16004 0.16063 0.16188 0.16322 Eigenvalues --- 0.19353 0.22000 0.22035 0.22190 0.22642 Eigenvalues --- 0.23332 0.24735 0.25505 0.28549 0.29240 Eigenvalues --- 0.30464 0.33851 0.34454 0.34807 0.34813 Eigenvalues --- 0.34813 0.34822 0.34986 0.35305 0.36915 Eigenvalues --- 0.38460 0.40622 0.41820 0.41855 0.45395 Eigenvalues --- 0.47310 0.60971 0.67083 0.79746 RFO step: Lambda=-7.67054153D-04 EMin= 2.36581753D-03 Quartic linear search produced a step of -0.32630. Iteration 1 RMS(Cart)= 0.04934620 RMS(Int)= 0.00253448 Iteration 2 RMS(Cart)= 0.00291696 RMS(Int)= 0.00002972 Iteration 3 RMS(Cart)= 0.00001274 RMS(Int)= 0.00002821 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65205 -0.00169 -0.00002 -0.00438 -0.00440 2.64765 R2 2.62282 -0.00135 -0.00010 -0.00394 -0.00405 2.61877 R3 2.05188 -0.00015 -0.00013 -0.00022 -0.00036 2.05152 R4 2.63033 -0.00090 0.00013 -0.00371 -0.00358 2.62676 R5 2.05172 -0.00011 -0.00013 -0.00019 -0.00032 2.05140 R6 2.66107 -0.00161 -0.00044 -0.00122 -0.00166 2.65941 R7 2.05209 -0.00069 -0.00021 -0.00150 -0.00171 2.05038 R8 2.69003 -0.00326 -0.00337 0.00500 0.00163 2.69166 R9 2.76607 -0.00036 0.00255 -0.00400 -0.00145 2.76462 R10 2.65656 -0.00032 -0.00133 0.00162 0.00029 2.65684 R11 2.64374 -0.00487 0.00725 -0.01629 -0.00904 2.63470 R12 2.05031 -0.00079 0.00010 -0.00184 -0.00173 2.04858 R13 2.45368 0.00302 0.00500 0.00099 0.00599 2.45967 R14 2.48243 -0.00254 -0.00042 -0.00911 -0.00954 2.47289 R15 2.54667 0.00235 0.00029 0.00481 0.00510 2.55177 R16 2.05679 0.00053 0.00072 -0.00089 -0.00017 2.05663 R17 2.78339 -0.00310 0.00169 -0.01064 -0.00895 2.77444 R18 2.05631 -0.00085 -0.00018 -0.00157 -0.00175 2.05456 R19 2.30741 -0.00579 0.00119 -0.00716 -0.00598 2.30143 R20 2.10549 -0.00106 0.00056 -0.00128 -0.00072 2.10477 A1 2.09299 0.00038 -0.00030 0.00144 0.00114 2.09414 A2 2.10237 -0.00022 0.00033 -0.00104 -0.00071 2.10166 A3 2.08781 -0.00016 -0.00003 -0.00041 -0.00044 2.08738 A4 2.09453 0.00023 0.00012 0.00034 0.00046 2.09498 A5 2.09906 -0.00024 0.00009 -0.00094 -0.00085 2.09820 A6 2.08955 0.00001 -0.00021 0.00057 0.00035 2.08990 A7 2.13293 -0.00074 -0.00080 0.00185 0.00105 2.13398 A8 2.08757 -0.00012 0.00060 -0.00426 -0.00367 2.08391 A9 2.06224 0.00085 0.00018 0.00228 0.00245 2.06469 A10 2.03012 0.00058 0.00032 -0.00186 -0.00156 2.02856 A11 2.10849 0.00344 0.00474 -0.00306 0.00166 2.11015 A12 2.14425 -0.00403 -0.00504 0.00457 -0.00050 2.14375 A13 2.12767 0.00060 0.00134 -0.00216 -0.00080 2.12688 A14 2.11417 -0.00279 -0.00824 0.01665 0.00843 2.12259 A15 2.04080 0.00219 0.00661 -0.01435 -0.00771 2.03309 A16 2.08791 -0.00106 -0.00069 0.00044 -0.00025 2.08766 A17 2.12188 0.00017 0.00082 -0.00195 -0.00113 2.12075 A18 2.07310 0.00089 -0.00012 0.00151 0.00139 2.07450 A19 2.24193 -0.00535 -0.00191 -0.01015 -0.01199 2.22994 A20 2.15978 0.00095 0.00231 0.00408 0.00647 2.16625 A21 1.82197 0.00411 0.00465 -0.00441 0.00033 1.82230 A22 2.19810 0.00090 0.00263 0.00369 0.00634 2.20444 A23 2.04176 -0.00154 -0.00167 -0.00337 -0.00503 2.03674 A24 2.04324 0.00065 -0.00094 -0.00034 -0.00127 2.04198 A25 2.10179 0.00095 -0.00063 0.00477 0.00413 2.10593 A26 2.14715 0.00005 0.00041 0.00176 0.00218 2.14932 A27 2.03415 -0.00100 0.00020 -0.00655 -0.00635 2.02781 A28 2.16172 0.00059 -0.00256 0.00759 0.00507 2.16679 A29 2.01059 -0.00094 0.00146 -0.00756 -0.00606 2.00453 A30 2.11077 0.00037 0.00084 0.00018 0.00105 2.11182 D1 0.00577 -0.00005 -0.00033 0.00080 0.00048 0.00625 D2 3.13633 -0.00010 -0.00050 -0.00310 -0.00359 3.13275 D3 -3.13958 -0.00006 0.00060 -0.00128 -0.00070 -3.14028 D4 -0.00902 -0.00010 0.00043 -0.00518 -0.00476 -0.01378 D5 0.00471 -0.00005 0.00059 0.00046 0.00102 0.00574 D6 3.11997 0.00014 0.00077 0.00057 0.00131 3.12128 D7 -3.13315 -0.00005 -0.00033 0.00252 0.00219 -3.13096 D8 -0.01790 0.00015 -0.00014 0.00264 0.00248 -0.01543 D9 -0.00144 -0.00007 0.00006 -0.00376 -0.00370 -0.00514 D10 3.10752 -0.00014 -0.00077 -0.00860 -0.00937 3.09816 D11 -3.13207 -0.00002 0.00022 0.00012 0.00035 -3.13171 D12 -0.02310 -0.00009 -0.00060 -0.00471 -0.00531 -0.02842 D13 -0.01272 0.00026 -0.00006 0.00518 0.00510 -0.00761 D14 3.10241 0.00007 0.00109 -0.00917 -0.00813 3.09428 D15 -3.12213 0.00035 0.00075 0.01006 0.01082 -3.11131 D16 -0.00701 0.00015 0.00189 -0.00428 -0.00241 -0.00942 D17 0.02344 -0.00035 0.00035 -0.00393 -0.00357 0.01987 D18 3.12851 -0.00039 -0.00685 0.00040 -0.00653 3.12199 D19 -3.09109 -0.00028 -0.00095 0.01086 0.00991 -3.08119 D20 0.01398 -0.00031 -0.00816 0.01520 0.00695 0.02093 D21 0.42915 -0.00013 -0.02655 -0.02211 -0.04865 0.38050 D22 -2.69864 -0.00062 -0.03350 -0.02025 -0.05374 -2.75237 D23 -2.74069 -0.00025 -0.02525 -0.03752 -0.06279 -2.80348 D24 0.41471 -0.00074 -0.03220 -0.03567 -0.06787 0.34684 D25 -0.01993 0.00027 -0.00062 0.00121 0.00060 -0.01933 D26 -3.13592 0.00008 -0.00082 0.00115 0.00036 -3.13556 D27 -3.12647 0.00040 0.00677 -0.00356 0.00310 -3.12336 D28 0.04073 0.00021 0.00657 -0.00362 0.00286 0.04359 D29 0.52158 -0.00109 -0.06058 -0.08319 -0.14374 0.37783 D30 -3.04217 -0.00111 -0.04099 -0.11973 -0.16072 3.08029 D31 -2.65478 -0.00115 -0.06758 -0.07885 -0.14643 -2.80122 D32 0.06466 -0.00117 -0.04800 -0.11539 -0.16341 -0.09876 D33 -3.09110 -0.00051 -0.00139 -0.00831 -0.00970 -3.10079 D34 0.06567 -0.00043 -0.00007 -0.00678 -0.00685 0.05882 D35 0.03667 -0.00003 0.00557 -0.01019 -0.00462 0.03205 D36 -3.08974 0.00004 0.00688 -0.00866 -0.00178 -3.09152 D37 3.13235 -0.00057 0.00963 -0.00939 0.00023 3.13258 D38 -0.02461 0.00068 -0.00015 0.00602 0.00587 -0.01874 D39 -0.02347 -0.00063 0.00840 -0.01076 -0.00236 -0.02583 D40 3.10276 0.00062 -0.00137 0.00465 0.00328 3.10604 Item Value Threshold Converged? Maximum Force 0.005790 0.000450 NO RMS Force 0.001555 0.000300 NO Maximum Displacement 0.273238 0.001800 NO RMS Displacement 0.049404 0.001200 NO Predicted change in Energy=-5.141228D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077542 0.067453 -0.025029 2 6 0 0.044203 -0.001693 1.373941 3 6 0 1.230580 -0.053670 2.096409 4 6 0 2.491622 -0.045764 1.471747 5 6 0 2.488734 0.009090 0.048442 6 6 0 1.293759 0.076548 -0.689226 7 1 0 1.348095 0.110668 -1.771387 8 7 0 3.674518 0.045407 -0.683985 9 8 0 4.858061 -0.341035 -0.304448 10 8 0 3.730498 0.029770 -1.991291 11 6 0 3.722095 -0.042139 2.263088 12 6 0 3.849989 -0.449410 3.544176 13 6 0 5.139503 -0.343991 4.238124 14 8 0 5.323906 -0.682855 5.393271 15 1 0 5.970159 0.069570 3.622072 16 1 0 3.032100 -0.882455 4.114778 17 1 0 4.618132 0.332582 1.772025 18 1 0 1.193767 -0.066013 3.180730 19 1 0 -0.906190 -0.000767 1.898513 20 1 0 -0.845218 0.109534 -0.595393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401075 0.000000 3 C 2.417575 1.390019 0.000000 4 C 2.842700 2.449768 1.407299 0.000000 5 C 2.413018 2.780790 2.404383 1.424364 0.000000 6 C 1.385794 2.413332 2.789393 2.473791 1.405941 7 H 2.160079 3.406736 3.873070 3.442390 2.150153 8 N 3.656904 4.173304 3.703139 2.460638 1.394221 9 O 4.806069 5.109341 4.359508 2.973565 2.420915 10 O 4.148697 4.991447 4.792269 3.678743 2.388078 11 C 4.304679 3.784059 2.497110 1.462975 2.535440 12 C 5.218979 4.403905 3.018931 2.510589 3.779338 13 C 6.630778 5.855151 4.466644 3.840971 4.970380 14 O 7.579266 6.670402 5.293438 4.879146 6.089678 15 H 6.929956 6.338464 4.980606 4.091139 4.989469 16 H 5.173949 4.149152 2.829518 2.824497 4.198236 17 H 4.890466 4.603372 3.424897 2.180678 2.758571 18 H 3.397156 2.142457 1.085016 2.146033 3.390252 19 H 2.161573 1.085552 2.146567 3.424803 3.866312 20 H 1.085620 2.163728 3.403142 3.928319 3.397036 6 7 8 9 10 6 C 0.000000 7 H 1.084062 0.000000 8 N 2.380968 2.568841 0.000000 9 O 3.609249 3.830902 1.301599 0.000000 10 O 2.763196 2.393897 1.308597 2.062604 0.000000 11 C 3.824534 4.683611 2.948757 2.823473 4.254995 12 C 4.973192 5.901558 4.260632 3.979932 5.557453 13 C 6.264613 7.120093 5.150240 4.551283 6.397703 14 O 7.335908 8.232198 6.339076 5.726941 7.588052 15 H 6.360507 7.103138 4.879824 4.101575 6.043799 16 H 5.198074 6.202347 4.929681 4.812154 6.213211 17 H 4.144244 4.826816 2.646670 2.196147 3.878419 18 H 3.873872 4.957671 4.593753 5.064499 5.761421 19 H 3.397374 4.308409 5.258737 6.180243 6.052303 20 H 2.141289 2.488692 4.521059 5.728443 4.784566 11 12 13 14 15 11 C 0.000000 12 C 1.350338 0.000000 13 C 2.449679 1.468170 0.000000 14 O 3.574124 2.376148 1.217866 0.000000 15 H 2.629279 2.184153 1.113796 2.030008 0.000000 16 H 2.147319 1.087225 2.178602 2.631873 3.127507 17 H 1.088321 2.083765 2.609832 3.826572 2.306475 18 H 2.689810 2.708247 4.094409 4.725873 4.798655 19 H 4.642805 5.052794 6.491686 7.175839 7.089413 20 H 5.390201 6.284380 7.706196 8.634238 8.014860 16 17 18 19 20 16 H 0.000000 17 H 3.079010 0.000000 18 H 2.217768 3.724192 0.000000 19 H 4.604273 5.535815 2.461332 0.000000 20 H 6.180886 5.958407 4.295041 2.497088 0.000000 Stoichiometry C9H7NO3(3) Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.638189 -1.781600 -0.045918 2 6 0 -1.461859 -2.542310 -0.021877 3 6 0 -0.225609 -1.909995 0.041491 4 6 0 -0.099332 -0.508833 0.077410 5 6 0 -1.313961 0.233953 0.035462 6 6 0 -2.568943 -0.397905 -0.013994 7 1 0 -3.462320 0.215080 -0.050289 8 7 0 -1.320871 1.627159 0.088182 9 8 0 -0.348162 2.440812 -0.205015 10 8 0 -2.400208 2.360134 -0.012840 11 6 0 1.213540 0.124269 0.203291 12 6 0 2.403225 -0.433281 -0.108478 13 6 0 3.655337 0.299913 0.115501 14 8 0 4.761607 -0.144339 -0.133506 15 1 0 3.529328 1.325158 0.532078 16 1 0 2.498996 -1.423600 -0.546831 17 1 0 1.231099 1.140159 0.593294 18 1 0 0.676841 -2.509452 0.100603 19 1 0 -1.511960 -3.626579 -0.038445 20 1 0 -3.607041 -2.269014 -0.094129 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1955469 0.5105314 0.3592616 Standard basis: 6-31G(d) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 392 primitive gaussians, 209 cartesian basis functions 47 alpha electrons 45 beta electrons nuclear repulsion energy 713.4686744794 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 3.91D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305136.kestrel.chem.wisc.edu/Gau-3253.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000324 0.000227 0.000767 Ang= 0.10 deg. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0249 S= 1.0083 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. 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(UB3LYP) = -627.381309417 A.U. after 27 cycles NFock= 27 Conv=0.28D-08 -V/T= 2.0091 = 0.0000 = 0.0000 = 1.0000 = 2.0272 S= 1.0090 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0272, after 2.0004 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000194497 -0.000117970 -0.000483153 2 6 -0.000152698 -0.000048794 0.000371444 3 6 0.000350034 0.000127819 0.000056345 4 6 -0.000690635 0.000618823 -0.000093980 5 6 0.003430295 0.000151687 0.000989169 6 6 -0.000698044 -0.000386038 -0.000525669 7 1 -0.000294331 0.000162164 0.000082970 8 7 -0.003132704 -0.000641390 -0.001610539 9 8 0.001543496 -0.000422128 0.002091561 10 8 -0.000429559 0.000797945 0.000143183 11 6 0.000363797 -0.000175015 -0.000542819 12 6 -0.000024254 -0.000063454 0.000377148 13 6 0.000863906 -0.000919278 -0.000504469 14 8 -0.000477350 0.000320989 -0.000162373 15 1 -0.000487280 0.000285717 0.000250740 16 1 0.000000537 0.000205661 0.000053342 17 1 -0.000114058 0.000128835 -0.000334930 18 1 -0.000172484 -0.000070766 -0.000122867 19 1 -0.000046864 0.000007313 -0.000012493 20 1 -0.000026301 0.000037879 -0.000022610 ------------------------------------------------------------------- Cartesian Forces: Max 0.003430295 RMS 0.000809196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002138409 RMS 0.000536233 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 5 4 6 7 8 DE= -5.32D-04 DEPred=-5.14D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.32D-01 DXNew= 6.0000D-01 9.9604D-01 Trust test= 1.04D+00 RLast= 3.32D-01 DXMaxT set to 6.00D-01 ITU= 1 1 -1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00260 0.00557 0.01211 0.01340 Eigenvalues --- 0.01454 0.01761 0.01765 0.01765 0.01765 Eigenvalues --- 0.01767 0.01778 0.01835 0.01845 0.01887 Eigenvalues --- 0.03244 0.07399 0.13377 0.15812 0.15958 Eigenvalues --- 0.15999 0.16007 0.16010 0.16091 0.16232 Eigenvalues --- 0.19227 0.21997 0.22027 0.22328 0.22651 Eigenvalues --- 0.23407 0.24370 0.25291 0.28578 0.29057 Eigenvalues --- 0.30709 0.31094 0.34472 0.34685 0.34811 Eigenvalues --- 0.34813 0.34818 0.34830 0.35025 0.35854 Eigenvalues --- 0.38463 0.40890 0.41774 0.41942 0.46680 Eigenvalues --- 0.47612 0.61615 0.67237 0.78653 RFO step: Lambda=-1.96575062D-04 EMin= 2.37456240D-03 Quartic linear search produced a step of -0.02870. Iteration 1 RMS(Cart)= 0.01511664 RMS(Int)= 0.00018043 Iteration 2 RMS(Cart)= 0.00023066 RMS(Int)= 0.00006606 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64765 0.00042 0.00013 0.00002 0.00015 2.64780 R2 2.61877 -0.00015 0.00012 -0.00048 -0.00036 2.61841 R3 2.05152 0.00004 0.00001 0.00013 0.00014 2.05167 R4 2.62676 0.00017 0.00010 -0.00003 0.00008 2.62683 R5 2.05140 0.00004 0.00001 0.00012 0.00013 2.05153 R6 2.65941 -0.00007 0.00005 -0.00046 -0.00041 2.65900 R7 2.05038 -0.00012 0.00005 -0.00053 -0.00048 2.04990 R8 2.69166 -0.00110 -0.00005 -0.00140 -0.00145 2.69021 R9 2.76462 -0.00036 0.00004 -0.00187 -0.00183 2.76280 R10 2.65684 0.00099 -0.00001 0.00266 0.00266 2.65950 R11 2.63470 -0.00205 0.00026 -0.00902 -0.00876 2.62594 R12 2.04858 -0.00009 0.00005 -0.00072 -0.00067 2.04791 R13 2.45967 0.00214 -0.00017 0.01038 0.01020 2.46987 R14 2.47289 -0.00017 0.00027 -0.00636 -0.00609 2.46680 R15 2.55177 0.00005 -0.00015 0.00064 0.00050 2.55227 R16 2.05663 0.00010 0.00000 0.00019 0.00020 2.05683 R17 2.77444 -0.00031 0.00026 -0.00310 -0.00284 2.77160 R18 2.05456 -0.00005 0.00005 -0.00042 -0.00037 2.05419 R19 2.30143 -0.00032 0.00017 -0.00173 -0.00155 2.29988 R20 2.10477 -0.00040 0.00002 -0.00159 -0.00157 2.10320 A1 2.09414 0.00001 -0.00003 0.00073 0.00069 2.09483 A2 2.10166 0.00000 0.00002 -0.00053 -0.00050 2.10116 A3 2.08738 -0.00001 0.00001 -0.00020 -0.00019 2.08719 A4 2.09498 -0.00007 -0.00001 -0.00004 -0.00006 2.09493 A5 2.09820 -0.00000 0.00002 -0.00039 -0.00037 2.09784 A6 2.08990 0.00007 -0.00001 0.00044 0.00042 2.09032 A7 2.13398 -0.00015 -0.00003 -0.00072 -0.00075 2.13323 A8 2.08391 -0.00010 0.00011 -0.00145 -0.00134 2.08256 A9 2.06469 0.00026 -0.00007 0.00226 0.00219 2.06687 A10 2.02856 0.00042 0.00004 0.00166 0.00170 2.03026 A11 2.11015 0.00114 -0.00005 0.00330 0.00325 2.11340 A12 2.14375 -0.00156 0.00001 -0.00472 -0.00471 2.13904 A13 2.12688 -0.00003 0.00002 -0.00100 -0.00098 2.12590 A14 2.12259 -0.00056 -0.00024 0.00207 0.00183 2.12442 A15 2.03309 0.00059 0.00022 -0.00097 -0.00075 2.03233 A16 2.08766 -0.00018 0.00001 -0.00060 -0.00059 2.08706 A17 2.12075 -0.00021 0.00003 -0.00184 -0.00181 2.11894 A18 2.07450 0.00039 -0.00004 0.00252 0.00248 2.07697 A19 2.22994 -0.00195 0.00034 -0.00804 -0.00805 2.22189 A20 2.16625 0.00053 -0.00019 0.01030 0.00976 2.17601 A21 1.82230 0.00160 -0.00001 0.01467 0.01429 1.83659 A22 2.20444 -0.00001 -0.00018 -0.00015 -0.00033 2.20411 A23 2.03674 -0.00036 0.00014 -0.00250 -0.00236 2.03438 A24 2.04198 0.00038 0.00004 0.00267 0.00270 2.04468 A25 2.10593 0.00000 -0.00012 0.00161 0.00150 2.10742 A26 2.14932 0.00002 -0.00006 -0.00014 -0.00021 2.14912 A27 2.02781 -0.00002 0.00018 -0.00144 -0.00126 2.02654 A28 2.16679 -0.00045 -0.00015 -0.00030 -0.00046 2.16633 A29 2.00453 0.00009 0.00017 -0.00090 -0.00075 2.00378 A30 2.11182 0.00037 -0.00003 0.00130 0.00125 2.11307 D1 0.00625 -0.00002 -0.00001 -0.00009 -0.00011 0.00614 D2 3.13275 -0.00001 0.00010 -0.00009 0.00002 3.13276 D3 -3.14028 0.00003 0.00002 0.00068 0.00070 -3.13958 D4 -0.01378 0.00004 0.00014 0.00068 0.00082 -0.01296 D5 0.00574 0.00002 -0.00003 0.00001 -0.00002 0.00572 D6 3.12128 0.00009 -0.00004 0.00375 0.00371 3.12498 D7 -3.13096 -0.00003 -0.00006 -0.00075 -0.00081 -3.13178 D8 -0.01543 0.00005 -0.00007 0.00298 0.00291 -0.01252 D9 -0.00514 -0.00001 0.00011 -0.00055 -0.00044 -0.00558 D10 3.09816 0.00008 0.00027 0.00233 0.00260 3.10076 D11 -3.13171 -0.00002 -0.00001 -0.00055 -0.00056 -3.13227 D12 -0.02842 0.00007 0.00015 0.00233 0.00249 -0.02593 D13 -0.00761 0.00003 -0.00015 0.00118 0.00104 -0.00658 D14 3.09428 0.00017 0.00023 0.00776 0.00802 3.10229 D15 -3.11131 -0.00006 -0.00031 -0.00159 -0.00191 -3.11322 D16 -0.00942 0.00008 0.00007 0.00499 0.00507 -0.00435 D17 0.01987 -0.00003 0.00010 -0.00127 -0.00117 0.01870 D18 3.12199 0.00001 0.00019 0.00181 0.00199 3.12398 D19 -3.08119 -0.00024 -0.00028 -0.00819 -0.00846 -3.08965 D20 0.02093 -0.00019 -0.00020 -0.00512 -0.00530 0.01563 D21 0.38050 -0.00002 0.00140 0.01512 0.01652 0.39701 D22 -2.75237 -0.00013 0.00154 0.01203 0.01357 -2.73880 D23 -2.80348 0.00017 0.00180 0.02231 0.02410 -2.77937 D24 0.34684 0.00007 0.00195 0.01921 0.02116 0.36800 D25 -0.01933 0.00001 -0.00002 0.00071 0.00070 -0.01863 D26 -3.13556 -0.00006 -0.00001 -0.00286 -0.00287 -3.13843 D27 -3.12336 -0.00001 -0.00009 -0.00228 -0.00236 -3.12572 D28 0.04359 -0.00008 -0.00008 -0.00585 -0.00593 0.03766 D29 0.37783 -0.00040 0.00413 -0.01589 -0.01181 0.36603 D30 3.08029 0.00059 0.00461 0.04270 0.04736 3.12765 D31 -2.80122 -0.00037 0.00420 -0.01298 -0.00882 -2.81004 D32 -0.09876 0.00062 0.00469 0.04561 0.05034 -0.04841 D33 -3.10079 -0.00015 0.00028 -0.00625 -0.00597 -3.10676 D34 0.05882 -0.00017 0.00020 -0.00810 -0.00791 0.05091 D35 0.03205 -0.00005 0.00013 -0.00317 -0.00303 0.02902 D36 -3.09152 -0.00007 0.00005 -0.00502 -0.00497 -3.09649 D37 3.13258 -0.00035 -0.00001 0.00628 0.00627 3.13885 D38 -0.01874 0.00042 -0.00017 0.01742 0.01726 -0.00149 D39 -0.02583 -0.00033 0.00007 0.00802 0.00809 -0.01774 D40 3.10604 0.00044 -0.00009 0.01916 0.01907 3.12511 Item Value Threshold Converged? Maximum Force 0.002138 0.000450 NO RMS Force 0.000536 0.000300 NO Maximum Displacement 0.053597 0.001800 NO RMS Displacement 0.015194 0.001200 NO Predicted change in Energy=-1.012230D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077578 0.059363 -0.026582 2 6 0 0.042020 0.004470 1.373044 3 6 0 1.227344 -0.038702 2.097894 4 6 0 2.488695 -0.036151 1.474304 5 6 0 2.489361 0.004907 0.051298 6 6 0 1.294250 0.063299 -0.689598 7 1 0 1.347633 0.089885 -1.771661 8 7 0 3.671701 0.032316 -0.678274 9 8 0 4.857681 -0.345064 -0.279177 10 8 0 3.739753 0.055313 -1.981673 11 6 0 3.720304 -0.032989 2.262086 12 6 0 3.853611 -0.453032 3.538768 13 6 0 5.143626 -0.354732 4.229642 14 8 0 5.331989 -0.711217 5.377959 15 1 0 5.967280 0.081053 3.621055 16 1 0 3.037825 -0.890552 4.108592 17 1 0 4.612038 0.350413 1.769660 18 1 0 1.187293 -0.042421 3.181911 19 1 0 -0.909491 0.009522 1.895709 20 1 0 -0.844637 0.095150 -0.598400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401154 0.000000 3 C 2.417639 1.390059 0.000000 4 C 2.841701 2.449106 1.407081 0.000000 5 C 2.413654 2.781455 2.404817 1.423599 0.000000 6 C 1.385603 2.413718 2.790160 2.473673 1.407347 7 H 2.158534 3.406037 3.873559 3.442993 2.152660 8 N 3.652828 4.169324 3.699599 2.457190 1.389587 9 O 4.803827 5.103195 4.350135 2.963480 2.416740 10 O 4.151376 4.992989 4.792067 3.676587 2.387256 11 C 4.303019 3.784384 2.498367 1.462008 2.530660 12 C 5.218495 4.407708 3.024081 2.509740 3.772709 13 C 6.629612 5.857948 4.470065 3.839536 4.963166 14 O 7.577050 6.673479 5.297094 4.876326 6.080024 15 H 6.927793 6.337833 4.980096 4.089356 4.984465 16 H 5.173496 4.154411 2.836617 2.823299 4.190978 17 H 4.885951 4.600222 3.422762 2.178359 2.752798 18 H 3.396506 2.141459 1.084762 2.146999 3.390923 19 H 2.161480 1.085623 2.146920 3.424520 3.867049 20 H 1.085697 2.163556 3.403091 3.927397 3.397910 6 7 8 9 10 6 C 0.000000 7 H 1.083705 0.000000 8 N 2.377679 2.569066 0.000000 9 O 3.610159 3.838897 1.306998 0.000000 10 O 2.765865 2.401570 1.305377 2.075708 0.000000 11 C 3.821968 4.681429 2.941487 2.801612 4.244722 12 C 4.969507 5.897062 4.248776 3.949242 5.544966 13 C 6.260300 7.114976 5.138483 4.517886 6.381178 14 O 7.329288 8.223985 6.323556 5.688780 7.568816 15 H 6.357614 7.100888 4.874043 4.077327 6.029354 16 H 5.193507 6.196401 4.916053 4.781417 6.203120 17 H 4.139818 4.823398 2.641552 2.177558 3.862702 18 H 3.874428 4.957931 4.591176 5.053955 5.760833 19 H 3.397525 4.307049 5.254829 6.173826 6.054061 20 H 2.141067 2.486487 4.517481 5.728187 4.788702 11 12 13 14 15 11 C 0.000000 12 C 1.350601 0.000000 13 C 2.449621 1.466665 0.000000 14 O 3.572981 2.373791 1.217044 0.000000 15 H 2.628442 2.181654 1.112966 2.029286 0.000000 16 H 2.147272 1.087028 2.176270 2.628049 3.124647 17 H 1.088425 2.085780 2.613681 3.829519 2.310174 18 H 2.694867 2.721249 4.104613 4.737976 4.801705 19 H 4.644463 5.059717 6.497703 7.183425 7.090269 20 H 5.388644 6.284122 7.705301 8.632370 8.012878 16 17 18 19 20 16 H 0.000000 17 H 3.080380 0.000000 18 H 2.236634 3.725271 0.000000 19 H 4.613923 5.533477 2.460389 0.000000 20 H 6.180687 5.953836 4.293997 2.496421 0.000000 Stoichiometry C9H7NO3(3) Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.650352 -1.766061 -0.058449 2 6 0 -1.480268 -2.535739 -0.016853 3 6 0 -0.239975 -1.912590 0.058134 4 6 0 -0.104369 -0.512383 0.088276 5 6 0 -1.311339 0.240198 0.029285 6 6 0 -2.571713 -0.382940 -0.032224 7 1 0 -3.461280 0.234253 -0.078705 8 7 0 -1.309151 1.629118 0.072271 9 8 0 -0.314131 2.428737 -0.208425 10 8 0 -2.377899 2.375840 0.007505 11 6 0 1.209345 0.116263 0.216447 12 6 0 2.396926 -0.441093 -0.104694 13 6 0 3.650868 0.287323 0.114727 14 8 0 4.753134 -0.156128 -0.149013 15 1 0 3.530215 1.303386 0.552620 16 1 0 2.489086 -1.429964 -0.546591 17 1 0 1.227435 1.129254 0.614179 18 1 0 0.656207 -2.519752 0.128279 19 1 0 -1.538990 -3.619705 -0.028975 20 1 0 -3.622184 -2.246754 -0.115154 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1971376 0.5119412 0.3602214 Standard basis: 6-31G(d) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 392 primitive gaussians, 209 cartesian basis functions 47 alpha electrons 45 beta electrons nuclear repulsion energy 713.8867376900 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 3.91D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305136.kestrel.chem.wisc.edu/Gau-3253.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999996 -0.000038 0.000079 0.002740 Ang= -0.31 deg. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0272 S= 1.0090 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. 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(UB3LYP) = -627.381384539 A.U. after 22 cycles NFock= 22 Conv=0.41D-08 -V/T= 2.0091 = 0.0000 = 0.0000 = 1.0000 = 2.0280 S= 1.0093 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0280, after 2.0004 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000245469 -0.000008481 -0.000695527 2 6 -0.000230452 0.000039137 0.000441877 3 6 0.000186776 -0.000132856 -0.000120006 4 6 -0.000659210 -0.000093391 0.000336665 5 6 0.001002823 0.000571632 -0.000598498 6 6 -0.001079361 -0.000103501 0.000113595 7 1 0.000010349 0.000020839 -0.000112575 8 7 0.000150861 -0.000579728 0.000767959 9 8 -0.001006460 0.000508583 -0.001457954 10 8 0.000812277 -0.000253283 0.001172654 11 6 0.000448669 -0.000093913 0.000259800 12 6 -0.000694684 0.000009652 -0.000197201 13 6 0.000609954 0.000644965 -0.000982831 14 8 -0.000010765 -0.000404278 0.001161098 15 1 0.000175066 -0.000043033 -0.000091858 16 1 -0.000224014 -0.000116167 -0.000113557 17 1 0.000070225 0.000028045 -0.000000065 18 1 0.000153461 -0.000000520 0.000131440 19 1 0.000026163 -0.000003645 0.000006064 20 1 0.000012851 0.000009943 -0.000021078 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457954 RMS 0.000499755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001603598 RMS 0.000366474 Search for a local minimum. Step number 9 out of a maximum of 100 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 3 5 4 6 7 8 9 DE= -7.51D-05 DEPred=-1.01D-04 R= 7.42D-01 TightC=F SS= 1.41D+00 RLast= 9.14D-02 DXNew= 1.0091D+00 2.7416D-01 Trust test= 7.42D-01 RLast= 9.14D-02 DXMaxT set to 6.00D-01 ITU= 1 1 1 -1 -1 1 1 1 0 Eigenvalues --- 0.00242 0.00269 0.00486 0.01063 0.01331 Eigenvalues --- 0.01402 0.01755 0.01764 0.01765 0.01765 Eigenvalues --- 0.01767 0.01779 0.01833 0.01848 0.01891 Eigenvalues --- 0.03237 0.07293 0.15555 0.15675 0.15783 Eigenvalues --- 0.15999 0.16005 0.16010 0.16118 0.16324 Eigenvalues --- 0.19130 0.21794 0.22014 0.22394 0.22624 Eigenvalues --- 0.22781 0.24299 0.26003 0.27903 0.29629 Eigenvalues --- 0.30800 0.31713 0.34474 0.34700 0.34810 Eigenvalues --- 0.34813 0.34821 0.34836 0.35135 0.35917 Eigenvalues --- 0.38530 0.40948 0.41825 0.42150 0.46791 Eigenvalues --- 0.47366 0.62592 0.68209 0.84787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 RFO step: Lambda=-3.94811412D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.88404 0.11596 Iteration 1 RMS(Cart)= 0.00827361 RMS(Int)= 0.00008150 Iteration 2 RMS(Cart)= 0.00008837 RMS(Int)= 0.00000446 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64780 0.00056 -0.00002 0.00079 0.00077 2.64857 R2 2.61841 -0.00027 0.00004 -0.00145 -0.00141 2.61700 R3 2.05167 0.00000 -0.00002 -0.00003 -0.00005 2.05162 R4 2.62683 0.00020 -0.00001 -0.00022 -0.00023 2.62660 R5 2.05153 -0.00002 -0.00002 -0.00007 -0.00009 2.05144 R6 2.65900 -0.00020 0.00005 -0.00056 -0.00052 2.65848 R7 2.04990 0.00013 0.00006 -0.00006 -0.00000 2.04990 R8 2.69021 0.00028 0.00017 0.00078 0.00095 2.69116 R9 2.76280 0.00033 0.00021 -0.00013 0.00008 2.76287 R10 2.65950 0.00080 -0.00031 0.00262 0.00232 2.66182 R11 2.62594 -0.00030 0.00102 -0.00578 -0.00476 2.62118 R12 2.04791 0.00011 0.00008 -0.00006 0.00002 2.04792 R13 2.46987 -0.00151 -0.00118 -0.00490 -0.00608 2.46379 R14 2.46680 -0.00113 0.00071 0.00007 0.00078 2.46758 R15 2.55227 -0.00026 -0.00006 0.00058 0.00052 2.55279 R16 2.05683 0.00007 -0.00002 0.00003 0.00001 2.05683 R17 2.77160 0.00074 0.00033 0.00019 0.00052 2.77212 R18 2.05419 0.00016 0.00004 0.00007 0.00011 2.05429 R19 2.29988 0.00121 0.00018 0.00016 0.00034 2.30022 R20 2.10320 0.00016 0.00018 0.00006 0.00024 2.10344 A1 2.09483 -0.00000 -0.00008 0.00026 0.00018 2.09501 A2 2.10116 0.00003 0.00006 0.00000 0.00006 2.10122 A3 2.08719 -0.00002 0.00002 -0.00026 -0.00024 2.08695 A4 2.09493 -0.00005 0.00001 -0.00021 -0.00020 2.09472 A5 2.09784 0.00004 0.00004 0.00005 0.00009 2.09793 A6 2.09032 0.00001 -0.00005 0.00017 0.00012 2.09044 A7 2.13323 0.00006 0.00009 0.00047 0.00056 2.13379 A8 2.08256 0.00013 0.00016 -0.00013 0.00003 2.08259 A9 2.06687 -0.00019 -0.00025 -0.00035 -0.00060 2.06627 A10 2.03026 0.00016 -0.00020 0.00031 0.00011 2.03037 A11 2.11340 -0.00007 -0.00038 0.00085 0.00047 2.11387 A12 2.13904 -0.00009 0.00055 -0.00110 -0.00055 2.13849 A13 2.12590 -0.00025 0.00011 -0.00107 -0.00096 2.12493 A14 2.12442 -0.00021 -0.00021 0.00105 0.00083 2.12526 A15 2.03233 0.00046 0.00009 0.00023 0.00031 2.03265 A16 2.08706 0.00008 0.00007 0.00028 0.00035 2.08742 A17 2.11894 -0.00003 0.00021 -0.00081 -0.00060 2.11833 A18 2.07697 -0.00004 -0.00029 0.00056 0.00027 2.07725 A19 2.22189 0.00106 0.00093 0.00570 0.00661 2.22851 A20 2.17601 0.00062 -0.00113 0.00516 0.00401 2.18002 A21 1.83659 -0.00160 -0.00166 -0.00334 -0.00502 1.83157 A22 2.20411 -0.00028 0.00004 -0.00011 -0.00007 2.20404 A23 2.03438 0.00017 0.00027 -0.00051 -0.00024 2.03414 A24 2.04468 0.00011 -0.00031 0.00062 0.00030 2.04499 A25 2.10742 -0.00008 -0.00017 0.00020 0.00003 2.10745 A26 2.14912 -0.00018 0.00002 -0.00038 -0.00036 2.14876 A27 2.02654 0.00026 0.00015 0.00017 0.00031 2.02686 A28 2.16633 -0.00034 0.00005 -0.00066 -0.00060 2.16573 A29 2.00378 0.00022 0.00009 -0.00035 -0.00026 2.00352 A30 2.11307 0.00013 -0.00015 0.00100 0.00086 2.11393 D1 0.00614 -0.00001 0.00001 -0.00091 -0.00090 0.00524 D2 3.13276 0.00000 -0.00000 -0.00022 -0.00022 3.13254 D3 -3.13958 -0.00001 -0.00008 -0.00066 -0.00074 -3.14032 D4 -0.01296 0.00001 -0.00010 0.00003 -0.00006 -0.01302 D5 0.00572 -0.00002 0.00000 -0.00095 -0.00095 0.00477 D6 3.12498 -0.00000 -0.00043 0.00070 0.00027 3.12525 D7 -3.13178 -0.00002 0.00009 -0.00120 -0.00110 -3.13288 D8 -0.01252 -0.00001 -0.00034 0.00045 0.00011 -0.01240 D9 -0.00558 0.00003 0.00005 0.00109 0.00114 -0.00444 D10 3.10076 0.00001 -0.00030 0.00083 0.00053 3.10129 D11 -3.13227 0.00001 0.00006 0.00040 0.00046 -3.13180 D12 -0.02593 -0.00001 -0.00029 0.00014 -0.00015 -0.02608 D13 -0.00658 -0.00001 -0.00012 0.00058 0.00046 -0.00612 D14 3.10229 0.00000 -0.00093 0.00243 0.00150 3.10380 D15 -3.11322 -0.00000 0.00022 0.00083 0.00105 -3.11217 D16 -0.00435 0.00001 -0.00059 0.00269 0.00210 -0.00225 D17 0.01870 -0.00002 0.00014 -0.00250 -0.00236 0.01634 D18 3.12398 0.00009 -0.00023 0.00474 0.00451 3.12848 D19 -3.08965 -0.00004 0.00098 -0.00442 -0.00344 -3.09309 D20 0.01563 0.00008 0.00061 0.00281 0.00343 0.01905 D21 0.39701 -0.00006 -0.00192 -0.00692 -0.00883 0.38818 D22 -2.73880 -0.00002 -0.00157 -0.00692 -0.00849 -2.74729 D23 -2.77937 -0.00004 -0.00280 -0.00491 -0.00771 -2.78708 D24 0.36800 0.00000 -0.00245 -0.00491 -0.00736 0.36064 D25 -0.01863 0.00004 -0.00008 0.00273 0.00264 -0.01599 D26 -3.13843 0.00003 0.00033 0.00114 0.00147 -3.13696 D27 -3.12572 -0.00006 0.00027 -0.00417 -0.00389 -3.12961 D28 0.03766 -0.00007 0.00069 -0.00576 -0.00507 0.03259 D29 0.36603 -0.00006 0.00137 -0.02624 -0.02487 0.34115 D30 3.12765 -0.00009 -0.00549 0.00154 -0.00395 3.12370 D31 -2.81004 0.00004 0.00102 -0.01940 -0.01838 -2.82841 D32 -0.04841 0.00000 -0.00584 0.00838 0.00255 -0.04587 D33 -3.10676 0.00001 0.00069 -0.00175 -0.00106 -3.10782 D34 0.05091 0.00003 0.00092 -0.00075 0.00017 0.05108 D35 0.02902 -0.00003 0.00035 -0.00175 -0.00140 0.02762 D36 -3.09649 -0.00001 0.00058 -0.00076 -0.00018 -3.09667 D37 3.13885 0.00000 -0.00073 -0.01497 -0.01570 3.12316 D38 -0.00149 -0.00010 -0.00200 -0.01381 -0.01581 -0.01729 D39 -0.01774 -0.00002 -0.00094 -0.01590 -0.01684 -0.03458 D40 3.12511 -0.00012 -0.00221 -0.01474 -0.01695 3.10815 Item Value Threshold Converged? Maximum Force 0.001604 0.000450 NO RMS Force 0.000366 0.000300 NO Maximum Displacement 0.045949 0.001800 NO RMS Displacement 0.008282 0.001200 NO Predicted change in Energy=-1.987695D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077386 0.058660 -0.026608 2 6 0 0.042217 0.002898 1.373402 3 6 0 1.227791 -0.040708 2.097583 4 6 0 2.488961 -0.036441 1.474251 5 6 0 2.489922 0.007458 0.050828 6 6 0 1.293111 0.064086 -0.689790 7 1 0 1.345352 0.091616 -1.771893 8 7 0 3.669678 0.031419 -0.678255 9 8 0 4.859360 -0.324718 -0.281186 10 8 0 3.742141 0.052540 -1.981860 11 6 0 3.720895 -0.035685 2.261606 12 6 0 3.852576 -0.450702 3.540392 13 6 0 5.143809 -0.356786 4.230181 14 8 0 5.326397 -0.694772 5.385196 15 1 0 5.973299 0.056738 3.613801 16 1 0 3.034606 -0.881796 4.112090 17 1 0 4.614089 0.341518 1.767035 18 1 0 1.188283 -0.045589 3.181614 19 1 0 -0.909072 0.006991 1.896379 20 1 0 -0.844945 0.094103 -0.598210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401562 0.000000 3 C 2.417745 1.389937 0.000000 4 C 2.842062 2.449137 1.406809 0.000000 5 C 2.414322 2.782173 2.405099 1.424100 0.000000 6 C 1.384856 2.413554 2.790107 2.474517 1.408573 7 H 2.157508 3.405718 3.873522 3.444081 2.153935 8 N 3.651019 4.167563 3.697741 2.456009 1.387068 9 O 4.804067 5.103907 4.350575 2.963690 2.415535 10 O 4.153730 4.994966 4.792964 3.677374 2.387866 11 C 4.303485 3.784583 2.498500 1.462050 2.530750 12 C 5.218715 4.406861 3.023126 2.509979 3.774094 13 C 6.630346 5.858054 4.470244 3.840051 4.964150 14 O 7.576767 6.671116 5.294788 4.876467 6.082285 15 H 6.929240 6.340348 4.982797 4.089862 4.983083 16 H 5.172854 4.151805 2.833769 2.823215 4.193006 17 H 4.886598 4.601264 3.423796 2.178244 2.751190 18 H 3.396711 2.141366 1.084762 2.146377 3.391002 19 H 2.161863 1.085575 2.146845 3.424428 3.867716 20 H 1.085670 2.163938 3.403190 3.927730 3.398543 6 7 8 9 10 6 C 0.000000 7 H 1.083714 0.000000 8 N 2.376819 2.569467 0.000000 9 O 3.610576 3.839765 1.303780 0.000000 10 O 2.768993 2.406286 1.305788 2.069491 0.000000 11 C 3.822934 4.682791 2.941073 2.800970 4.244436 12 C 4.970945 5.899208 4.250044 3.953978 5.546234 13 C 6.261878 7.117179 5.139700 4.520440 6.381354 14 O 7.331351 8.227457 6.327520 5.697627 7.572441 15 H 6.358074 7.101043 4.871248 4.069065 6.024077 16 H 5.194761 6.198578 4.917792 4.789670 6.205628 17 H 4.140272 4.824014 2.639606 2.167773 3.859795 18 H 3.874375 4.957896 4.589318 5.054276 5.761361 19 H 3.397226 4.306485 5.253027 6.174677 6.056121 20 H 2.140227 2.484942 4.515767 5.728439 4.791405 11 12 13 14 15 11 C 0.000000 12 C 1.350878 0.000000 13 C 2.450118 1.466940 0.000000 14 O 3.573352 2.373820 1.217223 0.000000 15 H 2.628744 2.181823 1.113095 2.030047 0.000000 16 H 2.147368 1.087086 2.176768 2.628324 3.124909 17 H 1.088429 2.086219 2.614444 3.830453 2.310648 18 H 2.694557 2.718693 4.103964 4.732991 4.805584 19 H 4.644547 5.058216 6.497410 7.179512 7.093592 20 H 5.389090 6.284229 7.705961 8.631856 8.014417 16 17 18 19 20 16 H 0.000000 17 H 3.080673 0.000000 18 H 2.230232 3.726531 0.000000 19 H 4.609979 5.534795 2.460385 0.000000 20 H 6.179823 5.954549 4.294252 2.496933 0.000000 Stoichiometry C9H7NO3(3) Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.648085 -1.769440 -0.056065 2 6 0 -1.476301 -2.537319 -0.015332 3 6 0 -0.237182 -1.911793 0.056955 4 6 0 -0.103488 -0.511664 0.086546 5 6 0 -1.311995 0.239620 0.030482 6 6 0 -2.572080 -0.386905 -0.030603 7 1 0 -3.463255 0.228042 -0.076223 8 7 0 -1.312300 1.626186 0.067813 9 8 0 -0.320320 2.430747 -0.193911 10 8 0 -2.379828 2.375221 0.001381 11 6 0 1.209520 0.119495 0.209989 12 6 0 2.398011 -0.439266 -0.106474 13 6 0 3.651292 0.292845 0.106164 14 8 0 4.754892 -0.158115 -0.139468 15 1 0 3.528136 1.318689 0.520237 16 1 0 2.490937 -1.431585 -0.540550 17 1 0 1.226136 1.135545 0.599918 18 1 0 0.660303 -2.517158 0.125966 19 1 0 -1.533087 -3.621348 -0.026667 20 1 0 -3.619164 -2.251755 -0.111365 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1969974 0.5118673 0.3600349 Standard basis: 6-31G(d) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 392 primitive gaussians, 209 cartesian basis functions 47 alpha electrons 45 beta electrons nuclear repulsion energy 713.9593643902 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 3.91D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305136.kestrel.chem.wisc.edu/Gau-3253.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000093 -0.000007 -0.000489 Ang= 0.06 deg. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0280 S= 1.0093 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. 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(UB3LYP) = -627.381405112 A.U. after 20 cycles NFock= 20 Conv=0.87D-08 -V/T= 2.0091 = 0.0000 = 0.0000 = 1.0000 = 2.0288 S= 1.0096 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0288, after 2.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023449 -0.000013210 -0.000456436 2 6 -0.000193465 -0.000007270 0.000380757 3 6 -0.000036992 -0.000004269 0.000022363 4 6 -0.000184326 0.000013968 0.000324983 5 6 0.000173037 0.000256104 -0.000475425 6 6 -0.000396877 0.000018164 0.000065607 7 1 0.000085895 0.000026167 -0.000143184 8 7 -0.000538430 -0.000285019 -0.000250444 9 8 0.000751298 -0.000019534 -0.000254938 10 8 0.000057602 0.000021909 0.000537085 11 6 0.000335062 -0.000142341 0.000362675 12 6 -0.000518112 -0.000143108 -0.000377648 13 6 0.000311045 0.000635453 -0.000872293 14 8 0.000100235 -0.000422431 0.000854795 15 1 0.000114238 0.000050733 0.000078311 16 1 -0.000174759 0.000054860 -0.000015444 17 1 0.000009000 -0.000026022 0.000102410 18 1 0.000092501 -0.000019281 0.000116894 19 1 0.000005114 -0.000007417 0.000009214 20 1 -0.000015514 0.000012545 -0.000009282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000872293 RMS 0.000299100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000943264 RMS 0.000220587 Search for a local minimum. Step number 10 out of a maximum of 100 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 3 5 4 6 7 8 9 10 DE= -2.06D-05 DEPred=-1.99D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 5.09D-02 DXNew= 1.0091D+00 1.5256D-01 Trust test= 1.04D+00 RLast= 5.09D-02 DXMaxT set to 6.00D-01 ITU= 1 1 1 1 -1 -1 1 1 1 0 Eigenvalues --- 0.00261 0.00277 0.00412 0.00967 0.01324 Eigenvalues --- 0.01387 0.01754 0.01764 0.01765 0.01765 Eigenvalues --- 0.01767 0.01780 0.01839 0.01869 0.01905 Eigenvalues --- 0.03297 0.07295 0.15321 0.15805 0.15999 Eigenvalues --- 0.16004 0.16012 0.16072 0.16217 0.16481 Eigenvalues --- 0.20440 0.20853 0.22060 0.22177 0.22474 Eigenvalues --- 0.22765 0.24422 0.25853 0.27398 0.29460 Eigenvalues --- 0.31618 0.34049 0.34603 0.34762 0.34813 Eigenvalues --- 0.34816 0.34824 0.35071 0.35126 0.36588 Eigenvalues --- 0.38600 0.40908 0.41426 0.41945 0.46490 Eigenvalues --- 0.53362 0.62369 0.67526 0.80288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 RFO step: Lambda=-3.12386516D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.37728 -0.16776 -0.20952 Iteration 1 RMS(Cart)= 0.01067460 RMS(Int)= 0.00020673 Iteration 2 RMS(Cart)= 0.00022777 RMS(Int)= 0.00008454 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00008454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64857 0.00045 0.00032 0.00126 0.00158 2.65015 R2 2.61700 0.00002 -0.00061 -0.00120 -0.00181 2.61519 R3 2.05162 0.00002 0.00001 -0.00003 -0.00002 2.05160 R4 2.62660 0.00015 -0.00007 -0.00009 -0.00016 2.62644 R5 2.05144 0.00000 -0.00001 -0.00009 -0.00010 2.05134 R6 2.65848 0.00012 -0.00028 -0.00022 -0.00050 2.65799 R7 2.04990 0.00011 -0.00010 0.00024 0.00014 2.05004 R8 2.69116 0.00054 0.00005 0.00217 0.00223 2.69339 R9 2.76287 0.00022 -0.00035 0.00055 0.00020 2.76308 R10 2.66182 0.00035 0.00143 0.00207 0.00351 2.66532 R11 2.62118 0.00021 -0.00363 -0.00384 -0.00747 2.61371 R12 2.04792 0.00015 -0.00014 0.00038 0.00024 2.04817 R13 2.46379 0.00061 -0.00016 -0.00340 -0.00356 2.46023 R14 2.46758 -0.00053 -0.00098 0.00074 -0.00024 2.46734 R15 2.55279 -0.00039 0.00030 -0.00003 0.00027 2.55306 R16 2.05683 -0.00005 0.00004 -0.00024 -0.00020 2.05663 R17 2.77212 0.00051 -0.00040 0.00135 0.00095 2.77306 R18 2.05429 0.00010 -0.00004 0.00023 0.00019 2.05449 R19 2.30022 0.00094 -0.00020 0.00096 0.00076 2.30098 R20 2.10344 0.00006 -0.00024 0.00017 -0.00007 2.10338 A1 2.09501 0.00000 0.00021 0.00019 0.00040 2.09541 A2 2.10122 -0.00000 -0.00008 0.00004 -0.00004 2.10117 A3 2.08695 -0.00000 -0.00013 -0.00022 -0.00035 2.08659 A4 2.09472 -0.00005 -0.00009 -0.00034 -0.00043 2.09430 A5 2.09793 0.00003 -0.00004 0.00020 0.00016 2.09809 A6 2.09044 0.00001 0.00013 0.00013 0.00027 2.09071 A7 2.13379 0.00008 0.00005 0.00077 0.00082 2.13461 A8 2.08259 0.00006 -0.00027 0.00033 0.00006 2.08265 A9 2.06627 -0.00014 0.00023 -0.00112 -0.00089 2.06538 A10 2.03037 0.00003 0.00040 -0.00007 0.00033 2.03071 A11 2.11387 -0.00028 0.00086 -0.00120 -0.00035 2.11352 A12 2.13849 0.00026 -0.00120 0.00127 0.00006 2.13855 A13 2.12493 -0.00017 -0.00057 -0.00116 -0.00174 2.12319 A14 2.12526 0.00032 0.00070 0.00285 0.00352 2.12878 A15 2.03265 -0.00015 -0.00004 -0.00152 -0.00158 2.03106 A16 2.08742 0.00011 0.00001 0.00063 0.00065 2.08806 A17 2.11833 0.00002 -0.00061 -0.00012 -0.00073 2.11761 A18 2.07725 -0.00014 0.00062 -0.00051 0.00011 2.07736 A19 2.22851 0.00078 0.00081 0.00961 0.00996 2.23847 A20 2.18002 -0.00024 0.00356 0.00191 0.00501 2.18503 A21 1.83157 -0.00048 0.00110 -0.00454 -0.00391 1.82766 A22 2.20404 -0.00023 -0.00009 -0.00097 -0.00106 2.20298 A23 2.03414 0.00021 -0.00058 0.00074 0.00016 2.03430 A24 2.04499 0.00002 0.00068 0.00021 0.00089 2.04588 A25 2.10745 -0.00011 0.00032 -0.00040 -0.00008 2.10737 A26 2.14876 -0.00007 -0.00018 -0.00044 -0.00062 2.14814 A27 2.02686 0.00019 -0.00015 0.00087 0.00073 2.02758 A28 2.16573 -0.00021 -0.00032 -0.00090 -0.00123 2.16450 A29 2.00352 0.00024 -0.00026 0.00078 0.00052 2.00404 A30 2.11393 -0.00003 0.00059 0.00013 0.00071 2.11464 D1 0.00524 0.00001 -0.00036 -0.00009 -0.00046 0.00478 D2 3.13254 0.00001 -0.00008 0.00004 -0.00004 3.13250 D3 -3.14032 0.00001 -0.00013 -0.00007 -0.00020 -3.14053 D4 -0.01302 0.00001 0.00015 0.00007 0.00021 -0.01281 D5 0.00477 0.00000 -0.00036 -0.00081 -0.00117 0.00361 D6 3.12525 -0.00000 0.00088 -0.00016 0.00072 3.12598 D7 -3.13288 0.00000 -0.00059 -0.00083 -0.00142 -3.13430 D8 -0.01240 -0.00001 0.00065 -0.00018 0.00047 -0.01193 D9 -0.00444 -0.00000 0.00034 0.00047 0.00081 -0.00363 D10 3.10129 -0.00000 0.00074 -0.00026 0.00049 3.10178 D11 -3.13180 0.00000 0.00006 0.00034 0.00039 -3.13141 D12 -0.02608 0.00000 0.00046 -0.00039 0.00007 -0.02600 D13 -0.00612 -0.00002 0.00039 0.00007 0.00046 -0.00566 D14 3.10380 -0.00001 0.00225 -0.00008 0.00218 3.10597 D15 -3.11217 -0.00002 -0.00000 0.00076 0.00076 -3.11141 D16 -0.00225 -0.00001 0.00185 0.00062 0.00248 0.00023 D17 0.01634 0.00002 -0.00114 -0.00101 -0.00214 0.01420 D18 3.12848 0.00005 0.00212 0.00601 0.00814 3.13663 D19 -3.09309 0.00003 -0.00307 -0.00081 -0.00388 -3.09697 D20 0.01905 0.00005 0.00018 0.00621 0.00640 0.02546 D21 0.38818 -0.00001 0.00013 -0.00481 -0.00468 0.38350 D22 -2.74729 0.00004 -0.00036 -0.00163 -0.00199 -2.74928 D23 -2.78708 -0.00001 0.00214 -0.00499 -0.00285 -2.78993 D24 0.36064 0.00004 0.00165 -0.00181 -0.00016 0.36048 D25 -0.01599 -0.00002 0.00114 0.00139 0.00253 -0.01345 D26 -3.13696 -0.00001 -0.00005 0.00076 0.00070 -3.13627 D27 -3.12961 -0.00005 -0.00196 -0.00535 -0.00729 -3.13690 D28 0.03259 -0.00004 -0.00315 -0.00598 -0.00912 0.02347 D29 0.34115 -0.00010 -0.01186 -0.03996 -0.05187 0.28928 D30 3.12370 0.00008 0.00843 -0.01259 -0.00412 3.11958 D31 -2.82841 -0.00008 -0.00878 -0.03329 -0.04211 -2.87052 D32 -0.04587 0.00010 0.01151 -0.00592 0.00564 -0.04022 D33 -3.10782 0.00011 -0.00165 0.00393 0.00228 -3.10554 D34 0.05108 0.00006 -0.00159 0.00213 0.00054 0.05161 D35 0.02762 0.00006 -0.00116 0.00074 -0.00043 0.02719 D36 -3.09667 0.00001 -0.00111 -0.00106 -0.00217 -3.09884 D37 3.12316 0.00012 -0.00461 0.03058 0.02597 -3.13406 D38 -0.01729 0.00002 -0.00235 0.02930 0.02695 0.00966 D39 -0.03458 0.00017 -0.00466 0.03224 0.02758 -0.00700 D40 3.10815 0.00007 -0.00240 0.03097 0.02857 3.13672 Item Value Threshold Converged? Maximum Force 0.000943 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.059237 0.001800 NO RMS Displacement 0.010715 0.001200 NO Predicted change in Energy=-1.583056D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077749 0.058774 -0.026152 2 6 0 0.043651 0.005187 1.374808 3 6 0 1.230006 -0.038793 2.097522 4 6 0 2.490687 -0.036154 1.473785 5 6 0 2.491582 0.007135 0.049162 6 6 0 1.291834 0.062197 -0.690352 7 1 0 1.342011 0.088690 -1.772709 8 7 0 3.665335 0.020007 -0.682376 9 8 0 4.865349 -0.293371 -0.286525 10 8 0 3.739504 0.035528 -1.985834 11 6 0 3.722764 -0.038513 2.261111 12 6 0 3.851352 -0.450815 3.541242 13 6 0 5.142200 -0.358421 4.233021 14 8 0 5.326937 -0.718657 5.381372 15 1 0 5.967595 0.076476 3.625989 16 1 0 3.030487 -0.876971 4.112688 17 1 0 4.617017 0.335741 1.766447 18 1 0 1.191901 -0.042423 3.181682 19 1 0 -0.907077 0.010898 1.898681 20 1 0 -0.845030 0.094316 -0.597005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402399 0.000000 3 C 2.418099 1.389851 0.000000 4 C 2.842726 2.449385 1.406545 0.000000 5 C 2.415559 2.783829 2.406129 1.425280 0.000000 6 C 1.383898 2.413730 2.790387 2.475966 1.410428 7 H 2.156319 3.405814 3.873949 3.445978 2.155778 8 N 3.647314 4.165191 3.696229 2.456009 1.383116 9 O 4.807589 5.108613 4.354791 2.967132 2.416146 10 O 4.153232 4.995413 4.793422 3.678810 2.387326 11 C 4.304320 3.784616 2.498120 1.462157 2.531919 12 C 5.217859 4.404538 3.020852 2.509528 3.775356 13 C 6.630480 5.856346 4.468532 3.840281 4.966294 14 O 7.576258 6.670053 5.294406 4.876409 6.082637 15 H 6.930277 6.337666 4.979383 4.090668 4.988103 16 H 5.169553 4.146731 2.829341 2.821731 4.193364 17 H 4.888259 4.601991 3.423701 2.178357 2.752185 18 H 3.397318 2.141387 1.084836 2.145645 3.391799 19 H 2.162674 1.085523 2.146889 3.424551 3.869317 20 H 1.085661 2.164658 3.403523 3.928384 3.399722 6 7 8 9 10 6 C 0.000000 7 H 1.083843 0.000000 8 N 2.373889 2.567368 0.000000 9 O 3.613795 3.842997 1.301898 0.000000 10 O 2.769489 2.407534 1.305659 2.064789 0.000000 11 C 3.825010 4.685709 2.944629 2.803730 4.247624 12 C 4.971992 5.901350 4.253848 3.962926 5.549559 13 C 6.264331 7.121105 5.146403 4.528484 6.387246 14 O 7.331959 8.228749 6.330528 5.702542 7.573933 15 H 6.363470 7.109298 4.885243 4.081605 6.038098 16 H 5.193664 6.198495 4.919373 4.802122 6.207038 17 H 4.143372 4.828283 2.646152 2.161514 3.865200 18 H 3.874736 4.958398 4.588323 5.058226 5.761907 19 H 3.397195 4.306222 5.250608 6.179693 6.056466 20 H 2.139143 2.483034 4.511785 5.731939 4.790642 11 12 13 14 15 11 C 0.000000 12 C 1.351023 0.000000 13 C 2.450625 1.467441 0.000000 14 O 3.573792 2.373851 1.217624 0.000000 15 H 2.629711 2.182591 1.113059 2.030776 0.000000 16 H 2.147229 1.087188 2.177775 2.628365 3.126106 17 H 1.088323 2.086819 2.615658 3.831896 2.312829 18 H 2.693090 2.714543 4.100003 4.732277 4.797791 19 H 4.644269 5.055080 6.494559 7.178044 7.088654 20 H 5.389919 6.283173 7.705910 8.631054 8.015352 16 17 18 19 20 16 H 0.000000 17 H 3.081005 0.000000 18 H 2.223430 3.725227 0.000000 19 H 4.603754 5.535217 2.460619 0.000000 20 H 6.176102 5.956354 4.294911 2.497851 0.000000 Stoichiometry C9H7NO3(3) Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.645187 -1.772656 -0.056203 2 6 0 -1.471579 -2.539068 -0.011730 3 6 0 -0.233898 -1.910954 0.061113 4 6 0 -0.101954 -0.510881 0.088633 5 6 0 -1.312081 0.239868 0.030394 6 6 0 -2.572001 -0.390884 -0.033345 7 1 0 -3.464889 0.221629 -0.081241 8 7 0 -1.317910 1.622741 0.055653 9 8 0 -0.325844 2.437129 -0.162325 10 8 0 -2.384531 2.372208 -0.017590 11 6 0 1.210689 0.121679 0.210039 12 6 0 2.399274 -0.439487 -0.102407 13 6 0 3.653300 0.292476 0.109798 14 8 0 4.755022 -0.152034 -0.157088 15 1 0 3.532667 1.309762 0.545089 16 1 0 2.491355 -1.434258 -0.531277 17 1 0 1.226738 1.138866 0.596716 18 1 0 0.664798 -2.514367 0.132572 19 1 0 -1.526464 -3.623164 -0.021006 20 1 0 -3.615383 -2.256648 -0.112154 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1963059 0.5116258 0.3598083 Standard basis: 6-31G(d) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 392 primitive gaussians, 209 cartesian basis functions 47 alpha electrons 45 beta electrons nuclear repulsion energy 713.9222626504 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 3.92D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305136.kestrel.chem.wisc.edu/Gau-3253.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000053 -0.000021 -0.000598 Ang= -0.07 deg. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0287 S= 1.0095 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. 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(UB3LYP) = -627.381411687 A.U. after 25 cycles NFock= 25 Conv=0.67D-08 -V/T= 2.0091 = 0.0000 = 0.0000 = 1.0000 = 2.0300 S= 1.0100 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0300, after 2.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000203587 -0.000057235 -0.000030827 2 6 -0.000068985 -0.000013423 0.000132454 3 6 -0.000315766 0.000092282 0.000097218 4 6 0.000529755 -0.000086578 -0.000002551 5 6 -0.000995656 -0.000053786 -0.000117335 6 6 0.000255322 0.000100514 0.000062192 7 1 0.000142853 0.000026319 -0.000088331 8 7 -0.000185015 -0.000171789 -0.000857245 9 8 0.001303678 -0.000191052 0.000518425 10 8 -0.000384960 0.000208812 0.000024866 11 6 -0.000063373 0.000274752 0.000333462 12 6 -0.000182518 0.000135346 -0.000187557 13 6 -0.000201893 0.000224301 -0.000410812 14 8 0.000145302 0.000002922 0.000364455 15 1 0.000173398 -0.000230332 0.000030196 16 1 0.000071440 -0.000201697 -0.000065313 17 1 -0.000003420 -0.000049801 0.000130432 18 1 0.000030608 -0.000028633 0.000047596 19 1 -0.000011501 -0.000005047 0.000004142 20 1 -0.000035682 0.000024126 0.000014533 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303678 RMS 0.000301027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001405030 RMS 0.000221813 Search for a local minimum. Step number 11 out of a maximum of 100 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 3 5 4 6 7 8 9 10 11 DE= -6.57D-06 DEPred=-1.58D-05 R= 4.15D-01 Trust test= 4.15D-01 RLast= 8.99D-02 DXMaxT set to 6.00D-01 ITU= 0 1 1 1 1 -1 -1 1 1 1 0 Eigenvalues --- 0.00148 0.00297 0.00682 0.00901 0.01324 Eigenvalues --- 0.01394 0.01749 0.01764 0.01765 0.01766 Eigenvalues --- 0.01767 0.01794 0.01840 0.01862 0.01975 Eigenvalues --- 0.03324 0.07133 0.15487 0.15937 0.16000 Eigenvalues --- 0.16006 0.16048 0.16077 0.16295 0.16569 Eigenvalues --- 0.19887 0.21732 0.22123 0.22254 0.22442 Eigenvalues --- 0.23171 0.24482 0.25970 0.27126 0.29457 Eigenvalues --- 0.31436 0.34396 0.34632 0.34768 0.34813 Eigenvalues --- 0.34817 0.34828 0.35067 0.35485 0.37182 Eigenvalues --- 0.38977 0.40994 0.41483 0.42363 0.46303 Eigenvalues --- 0.58258 0.63953 0.67578 0.78304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 RFO step: Lambda=-2.86359565D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.75614 0.91940 -0.49574 -0.17981 Iteration 1 RMS(Cart)= 0.00427085 RMS(Int)= 0.00008036 Iteration 2 RMS(Cart)= 0.00002724 RMS(Int)= 0.00007601 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65015 0.00013 0.00016 0.00018 0.00034 2.65049 R2 2.61519 0.00028 -0.00058 0.00069 0.00011 2.61530 R3 2.05160 0.00002 -0.00000 0.00003 0.00003 2.05163 R4 2.62644 0.00005 -0.00010 0.00022 0.00011 2.62655 R5 2.05134 0.00001 -0.00001 0.00002 0.00001 2.05135 R6 2.65799 0.00038 -0.00030 0.00049 0.00019 2.65817 R7 2.05004 0.00005 -0.00012 0.00022 0.00010 2.05014 R8 2.69339 0.00034 -0.00016 0.00051 0.00035 2.69374 R9 2.76308 0.00005 -0.00032 0.00039 0.00007 2.76314 R10 2.66532 -0.00017 0.00119 -0.00101 0.00018 2.66550 R11 2.61371 0.00079 -0.00297 0.00311 0.00014 2.61385 R12 2.04817 0.00010 -0.00017 0.00032 0.00015 2.04831 R13 2.46023 0.00141 -0.00141 0.00348 0.00208 2.46231 R14 2.46734 -0.00004 -0.00051 -0.00039 -0.00090 2.46643 R15 2.55306 -0.00023 0.00038 -0.00059 -0.00021 2.55285 R16 2.05663 -0.00008 0.00009 -0.00014 -0.00006 2.05658 R17 2.77306 0.00010 -0.00039 0.00068 0.00029 2.77335 R18 2.05449 -0.00001 -0.00004 0.00009 0.00005 2.05453 R19 2.30098 0.00036 -0.00024 0.00054 0.00031 2.30128 R20 2.10338 0.00002 -0.00010 0.00007 -0.00003 2.10335 A1 2.09541 -0.00002 0.00015 -0.00015 0.00000 2.09542 A2 2.10117 -0.00002 -0.00004 -0.00001 -0.00005 2.10113 A3 2.08659 0.00004 -0.00011 0.00015 0.00004 2.08664 A4 2.09430 -0.00002 -0.00004 -0.00005 -0.00010 2.09420 A5 2.09809 0.00001 -0.00004 0.00009 0.00005 2.09814 A6 2.09071 0.00001 0.00009 -0.00005 0.00004 2.09076 A7 2.13461 0.00007 0.00004 0.00005 0.00010 2.13470 A8 2.08265 0.00000 -0.00024 0.00037 0.00013 2.08278 A9 2.06538 -0.00007 0.00020 -0.00042 -0.00022 2.06516 A10 2.03071 -0.00013 0.00030 -0.00030 0.00000 2.03071 A11 2.11352 -0.00021 0.00099 -0.00131 -0.00033 2.11319 A12 2.13855 0.00035 -0.00124 0.00157 0.00033 2.13888 A13 2.12319 0.00003 -0.00040 0.00029 -0.00013 2.12307 A14 2.12878 0.00020 0.00003 0.00051 0.00052 2.12930 A15 2.03106 -0.00023 0.00046 -0.00083 -0.00039 2.03067 A16 2.08806 0.00008 -0.00003 0.00013 0.00011 2.08817 A17 2.11761 0.00010 -0.00056 0.00078 0.00022 2.11783 A18 2.07736 -0.00018 0.00060 -0.00093 -0.00033 2.07703 A19 2.23847 0.00024 0.00059 0.00074 0.00092 2.23939 A20 2.18503 -0.00057 0.00324 -0.00235 0.00049 2.18551 A21 1.82766 0.00038 0.00013 0.00154 0.00125 1.82890 A22 2.20298 0.00001 0.00015 -0.00044 -0.00028 2.20270 A23 2.03430 0.00011 -0.00062 0.00089 0.00026 2.03456 A24 2.04588 -0.00012 0.00047 -0.00046 0.00002 2.04590 A25 2.10737 -0.00008 0.00031 -0.00043 -0.00013 2.10724 A26 2.14814 0.00006 -0.00013 0.00006 -0.00006 2.14808 A27 2.02758 0.00002 -0.00019 0.00037 0.00018 2.02776 A28 2.16450 0.00007 -0.00019 -0.00003 -0.00022 2.16428 A29 2.00404 0.00013 -0.00044 0.00096 0.00052 2.00457 A30 2.11464 -0.00020 0.00063 -0.00093 -0.00030 2.11434 D1 0.00478 0.00001 -0.00052 0.00082 0.00030 0.00508 D2 3.13250 -0.00000 -0.00014 0.00019 0.00005 3.13255 D3 -3.14053 0.00003 -0.00033 0.00097 0.00064 -3.13989 D4 -0.01281 0.00001 0.00005 0.00034 0.00039 -0.01242 D5 0.00361 0.00003 -0.00036 0.00061 0.00025 0.00386 D6 3.12598 0.00001 0.00067 -0.00030 0.00037 3.12635 D7 -3.13430 0.00001 -0.00054 0.00046 -0.00008 -3.13438 D8 -0.01193 -0.00000 0.00049 -0.00045 0.00004 -0.01189 D9 -0.00363 -0.00002 0.00049 -0.00080 -0.00031 -0.00394 D10 3.10178 -0.00001 0.00070 -0.00081 -0.00010 3.10168 D11 -3.13141 -0.00001 0.00012 -0.00018 -0.00006 -3.13147 D12 -0.02600 0.00001 0.00033 -0.00018 0.00015 -0.02586 D13 -0.00566 -0.00001 0.00038 -0.00062 -0.00023 -0.00589 D14 3.10597 -0.00002 0.00193 -0.00225 -0.00031 3.10566 D15 -3.11141 -0.00002 0.00018 -0.00063 -0.00044 -3.11186 D16 0.00023 -0.00004 0.00173 -0.00226 -0.00053 -0.00030 D17 0.01420 0.00005 -0.00128 0.00207 0.00079 0.01499 D18 3.13663 -0.00001 0.00142 -0.00045 0.00097 3.13759 D19 -3.09697 0.00007 -0.00290 0.00378 0.00089 -3.09608 D20 0.02546 0.00001 -0.00020 0.00126 0.00106 0.02652 D21 0.38350 0.00006 -0.00186 0.00483 0.00297 0.38648 D22 -2.74928 0.00001 -0.00281 0.00550 0.00269 -2.74658 D23 -2.78993 0.00003 -0.00018 0.00306 0.00288 -2.78705 D24 0.36048 -0.00002 -0.00113 0.00373 0.00260 0.36307 D25 -0.01345 -0.00006 0.00129 -0.00211 -0.00082 -0.01427 D26 -3.13627 -0.00005 0.00030 -0.00124 -0.00094 -3.13721 D27 -3.13690 -0.00000 -0.00128 0.00027 -0.00099 -3.13789 D28 0.02347 0.00001 -0.00227 0.00114 -0.00112 0.02235 D29 0.28928 -0.00009 -0.00628 -0.00120 -0.00752 0.28176 D30 3.11958 0.00020 0.00685 -0.00132 0.00557 3.12514 D31 -2.87052 -0.00015 -0.00373 -0.00359 -0.00736 -2.87788 D32 -0.04022 0.00015 0.00940 -0.00371 0.00574 -0.03449 D33 -3.10554 -0.00009 -0.00234 0.00138 -0.00097 -3.10651 D34 0.05161 -0.00002 -0.00144 0.00142 -0.00002 0.05159 D35 0.02719 -0.00004 -0.00139 0.00070 -0.00068 0.02651 D36 -3.09884 0.00004 -0.00049 0.00075 0.00026 -3.09858 D37 -3.13406 -0.00005 -0.01581 0.00109 -0.01472 3.13441 D38 0.00966 -0.00019 -0.01415 -0.00217 -0.01632 -0.00666 D39 -0.00700 -0.00012 -0.01665 0.00105 -0.01560 -0.02260 D40 3.13672 -0.00027 -0.01499 -0.00221 -0.01720 3.11952 Item Value Threshold Converged? Maximum Force 0.001405 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.026665 0.001800 NO RMS Displacement 0.004271 0.001200 NO Predicted change in Energy=-1.197354D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077497 0.058227 -0.026049 2 6 0 0.043485 0.005009 1.375108 3 6 0 1.230010 -0.038413 2.097689 4 6 0 2.490742 -0.035930 1.473830 5 6 0 2.491539 0.006305 0.048992 6 6 0 1.291587 0.061475 -0.690360 7 1 0 1.341939 0.088023 -1.772785 8 7 0 3.664918 0.017808 -0.683313 9 8 0 4.867600 -0.288836 -0.286669 10 8 0 3.738898 0.038247 -1.986235 11 6 0 3.722637 -0.037299 2.261509 12 6 0 3.851269 -0.451568 3.540881 13 6 0 5.142083 -0.359102 4.233039 14 8 0 5.323247 -0.707531 5.385766 15 1 0 5.971434 0.062365 3.621966 16 1 0 3.030802 -0.880176 4.111107 17 1 0 4.616504 0.339160 1.767886 18 1 0 1.192209 -0.041670 3.181915 19 1 0 -0.907189 0.010808 1.899087 20 1 0 -0.845353 0.093929 -0.596807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402581 0.000000 3 C 2.418242 1.389911 0.000000 4 C 2.842930 2.449589 1.406645 0.000000 5 C 2.415767 2.784162 2.406370 1.425464 0.000000 6 C 1.383956 2.413940 2.790517 2.476121 1.410522 7 H 2.156568 3.406186 3.874156 3.446102 2.155720 8 N 3.647358 4.165578 3.696743 2.456591 1.383192 9 O 4.809726 5.110766 4.356596 2.968631 2.417734 10 O 4.153141 4.995579 4.793623 3.679054 2.387272 11 C 4.304544 3.784661 2.498004 1.462192 2.532338 12 C 5.217685 4.404345 3.020678 2.509281 3.775156 13 C 6.630538 5.856283 4.468431 3.840220 4.966403 14 O 7.575753 6.668507 5.292803 4.876206 6.083527 15 H 6.931560 6.339735 4.981432 4.091377 4.987880 16 H 5.169011 4.146481 2.829358 2.821285 4.192545 17 H 4.888733 4.602003 3.423400 2.178537 2.753337 18 H 3.397587 2.141564 1.084890 2.145641 3.392016 19 H 2.162870 1.085527 2.146971 3.424757 3.869655 20 H 1.085676 2.164807 3.403669 3.928604 3.399939 6 7 8 9 10 6 C 0.000000 7 H 1.083920 0.000000 8 N 2.373744 2.566732 0.000000 9 O 3.615737 3.844587 1.302996 0.000000 10 O 2.769325 2.406959 1.305181 2.066271 0.000000 11 C 3.825349 4.686038 2.945902 2.804892 4.248447 12 C 4.971779 5.901096 4.254274 3.963526 5.549914 13 C 6.264429 7.121161 5.147290 4.528580 6.387972 14 O 7.332460 8.229737 6.333237 5.706088 7.577120 15 H 6.363735 7.108883 4.884406 4.076667 6.036283 16 H 5.192847 6.197568 4.918835 4.802493 6.206648 17 H 4.144292 4.829306 2.648991 2.163012 3.867061 18 H 3.874923 4.958658 4.588879 5.059709 5.762099 19 H 3.397414 4.306644 5.251000 6.181868 6.056616 20 H 2.139233 2.483386 4.511743 5.734154 4.790508 11 12 13 14 15 11 C 0.000000 12 C 1.350910 0.000000 13 C 2.450575 1.467594 0.000000 14 O 3.573814 2.373992 1.217786 0.000000 15 H 2.630183 2.183071 1.113044 2.030733 0.000000 16 H 2.147113 1.087212 2.178048 2.628663 3.126493 17 H 1.088294 2.086707 2.615489 3.831985 2.313020 18 H 2.692626 2.714309 4.099650 4.729250 4.800568 19 H 4.644238 5.054918 6.494448 7.175742 7.091291 20 H 5.390151 6.283016 7.705975 8.630479 8.016709 16 17 18 19 20 16 H 0.000000 17 H 3.080896 0.000000 18 H 2.224166 3.724286 0.000000 19 H 4.603765 5.534998 2.460868 0.000000 20 H 6.175591 5.956828 4.295206 2.498044 0.000000 Stoichiometry C9H7NO3(3) Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.643997 -1.774413 -0.055333 2 6 0 -1.469653 -2.540034 -0.010912 3 6 0 -0.232428 -1.910827 0.061373 4 6 0 -0.101491 -0.510543 0.088009 5 6 0 -1.312312 0.239390 0.029169 6 6 0 -2.571819 -0.392516 -0.033332 7 1 0 -3.465131 0.219546 -0.080850 8 7 0 -1.319796 1.622366 0.052367 9 8 0 -0.326965 2.439127 -0.159736 10 8 0 -2.387061 2.370582 -0.015576 11 6 0 1.210915 0.122623 0.209251 12 6 0 2.399230 -0.437414 -0.105747 13 6 0 3.653192 0.295276 0.105384 14 8 0 4.755831 -0.154043 -0.150162 15 1 0 3.531989 1.318285 0.526846 16 1 0 2.491099 -1.431315 -0.536735 17 1 0 1.227009 1.139101 0.597705 18 1 0 0.666911 -2.513371 0.132898 19 1 0 -1.523689 -3.624180 -0.019562 20 1 0 -3.613868 -2.259208 -0.110253 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1959875 0.5115531 0.3597046 Standard basis: 6-31G(d) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 392 primitive gaussians, 209 cartesian basis functions 47 alpha electrons 45 beta electrons nuclear repulsion energy 713.8370088662 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 3.92D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305136.kestrel.chem.wisc.edu/Gau-3253.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000029 -0.000001 -0.000232 Ang= 0.03 deg. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0301 S= 1.0100 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. 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(UB3LYP) = -627.381423700 A.U. after 19 cycles NFock= 19 Conv=0.51D-08 -V/T= 2.0091 = 0.0000 = 0.0000 = 1.0000 = 2.0302 S= 1.0100 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0302, after 2.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000132351 -0.000044567 0.000048693 2 6 -0.000011460 -0.000014030 0.000029228 3 6 -0.000276727 0.000050878 0.000052363 4 6 0.000462354 -0.000044631 -0.000012342 5 6 -0.000692237 0.000029569 -0.000140153 6 6 0.000199730 0.000045027 0.000038386 7 1 0.000101713 0.000014955 -0.000038915 8 7 0.000128583 -0.000173014 -0.000361135 9 8 0.000445070 -0.000018470 0.000130444 10 8 -0.000176871 0.000091856 0.000132919 11 6 -0.000074125 0.000122988 0.000147355 12 6 -0.000019843 0.000015261 -0.000109492 13 6 -0.000222940 0.000083086 -0.000167554 14 8 0.000126691 -0.000017335 0.000107486 15 1 0.000073834 -0.000040072 0.000063014 16 1 0.000055136 -0.000040866 -0.000005958 17 1 0.000020013 -0.000079604 0.000063401 18 1 0.000021896 0.000000814 0.000009441 19 1 -0.000007777 -0.000004742 -0.000002948 20 1 -0.000020687 0.000022899 0.000015769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000692237 RMS 0.000159254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000454607 RMS 0.000101136 Search for a local minimum. Step number 12 out of a maximum of 100 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 3 5 4 6 7 8 9 10 11 12 DE= -1.20D-05 DEPred=-1.20D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.53D-02 DXNew= 1.0091D+00 1.0600D-01 Trust test= 1.00D+00 RLast= 3.53D-02 DXMaxT set to 6.00D-01 ITU= 1 0 1 1 1 1 -1 -1 1 1 1 0 Eigenvalues --- 0.00195 0.00301 0.00839 0.00855 0.01312 Eigenvalues --- 0.01404 0.01744 0.01765 0.01765 0.01766 Eigenvalues --- 0.01767 0.01778 0.01853 0.01858 0.01985 Eigenvalues --- 0.03452 0.07159 0.15536 0.15988 0.15999 Eigenvalues --- 0.16005 0.16069 0.16177 0.16220 0.16299 Eigenvalues --- 0.20623 0.21902 0.22092 0.22435 0.22479 Eigenvalues --- 0.23562 0.24533 0.25942 0.27271 0.29499 Eigenvalues --- 0.31580 0.33006 0.34630 0.34695 0.34812 Eigenvalues --- 0.34817 0.34823 0.34830 0.35158 0.36854 Eigenvalues --- 0.38718 0.41001 0.41602 0.42243 0.46310 Eigenvalues --- 0.54216 0.63310 0.67378 0.77345 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 RFO step: Lambda=-5.93396049D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.54915 -0.27696 -0.16977 -0.03670 -0.06572 Iteration 1 RMS(Cart)= 0.00323495 RMS(Int)= 0.00007336 Iteration 2 RMS(Cart)= 0.00003551 RMS(Int)= 0.00006656 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65049 0.00002 0.00071 -0.00037 0.00034 2.65083 R2 2.61530 0.00017 -0.00060 0.00050 -0.00011 2.61519 R3 2.05163 0.00001 0.00002 0.00001 0.00002 2.05165 R4 2.62655 0.00001 -0.00000 -0.00007 -0.00008 2.62648 R5 2.05135 0.00001 -0.00002 0.00001 -0.00001 2.05134 R6 2.65817 0.00028 -0.00011 0.00070 0.00058 2.65876 R7 2.05014 0.00001 0.00006 -0.00003 0.00003 2.05017 R8 2.69374 0.00016 0.00080 0.00008 0.00089 2.69462 R9 2.76314 0.00002 -0.00002 -0.00025 -0.00027 2.76288 R10 2.66550 -0.00017 0.00146 -0.00094 0.00053 2.66603 R11 2.61385 0.00039 -0.00302 0.00161 -0.00141 2.61244 R12 2.04831 0.00004 0.00010 0.00002 0.00013 2.04844 R13 2.46231 0.00045 0.00022 -0.00034 -0.00012 2.46218 R14 2.46643 -0.00014 -0.00088 0.00002 -0.00086 2.46558 R15 2.55285 -0.00011 0.00004 -0.00003 0.00001 2.55286 R16 2.05658 -0.00004 -0.00007 -0.00007 -0.00014 2.05643 R17 2.77335 -0.00002 0.00028 -0.00054 -0.00026 2.77310 R18 2.05453 -0.00003 0.00006 -0.00013 -0.00007 2.05447 R19 2.30128 0.00013 0.00031 -0.00018 0.00013 2.30141 R20 2.10335 0.00001 -0.00011 0.00012 0.00001 2.10336 A1 2.09542 -0.00002 0.00017 -0.00019 -0.00001 2.09540 A2 2.10113 -0.00002 -0.00006 -0.00007 -0.00014 2.10099 A3 2.08664 0.00003 -0.00011 0.00026 0.00015 2.08679 A4 2.09420 -0.00000 -0.00019 0.00009 -0.00011 2.09409 A5 2.09814 -0.00000 0.00006 -0.00008 -0.00003 2.09812 A6 2.09076 0.00001 0.00014 -0.00001 0.00013 2.09088 A7 2.13470 0.00004 0.00028 0.00022 0.00051 2.13521 A8 2.08278 0.00000 0.00000 0.00001 0.00001 2.08279 A9 2.06516 -0.00004 -0.00028 -0.00023 -0.00051 2.06465 A10 2.03071 -0.00014 0.00021 -0.00076 -0.00055 2.03016 A11 2.11319 -0.00007 -0.00001 -0.00025 -0.00027 2.11292 A12 2.13888 0.00020 -0.00017 0.00096 0.00079 2.13967 A13 2.12307 0.00008 -0.00071 0.00064 -0.00007 2.12300 A14 2.12930 0.00002 0.00145 -0.00050 0.00094 2.13024 A15 2.03067 -0.00010 -0.00066 -0.00017 -0.00085 2.02982 A16 2.08817 0.00003 0.00023 -0.00001 0.00022 2.08840 A17 2.11783 0.00008 -0.00026 0.00072 0.00047 2.11829 A18 2.07703 -0.00012 0.00004 -0.00072 -0.00068 2.07635 A19 2.23939 0.00020 0.00337 0.00069 0.00369 2.24308 A20 2.18551 -0.00030 0.00268 -0.00073 0.00159 2.18711 A21 1.82890 0.00012 0.00004 0.00039 0.00007 1.82897 A22 2.20270 0.00005 -0.00047 0.00061 0.00014 2.20284 A23 2.03456 0.00005 0.00001 0.00027 0.00027 2.03484 A24 2.04590 -0.00010 0.00046 -0.00087 -0.00040 2.04549 A25 2.10724 -0.00005 0.00001 -0.00014 -0.00014 2.10710 A26 2.14808 0.00006 -0.00025 0.00053 0.00027 2.14835 A27 2.02776 -0.00001 0.00024 -0.00039 -0.00015 2.02762 A28 2.16428 0.00010 -0.00055 0.00095 0.00040 2.16468 A29 2.00457 0.00005 0.00035 -0.00004 0.00031 2.00488 A30 2.11434 -0.00015 0.00020 -0.00091 -0.00072 2.11362 D1 0.00508 0.00001 -0.00006 0.00025 0.00019 0.00527 D2 3.13255 -0.00001 -0.00000 -0.00049 -0.00050 3.13206 D3 -3.13989 0.00002 0.00026 0.00118 0.00145 -3.13845 D4 -0.01242 0.00001 0.00032 0.00044 0.00076 -0.01165 D5 0.00386 0.00001 -0.00028 0.00085 0.00057 0.00443 D6 3.12635 0.00001 0.00067 0.00041 0.00108 3.12743 D7 -3.13438 -0.00000 -0.00060 -0.00008 -0.00068 -3.13506 D8 -0.01189 -0.00001 0.00035 -0.00052 -0.00017 -0.01206 D9 -0.00394 -0.00002 0.00014 -0.00101 -0.00087 -0.00481 D10 3.10168 -0.00001 0.00030 -0.00111 -0.00080 3.10087 D11 -3.13147 -0.00000 0.00009 -0.00027 -0.00019 -3.13166 D12 -0.02586 -0.00000 0.00025 -0.00037 -0.00012 -0.02598 D13 -0.00589 0.00001 0.00011 0.00062 0.00074 -0.00516 D14 3.10566 -0.00001 0.00110 -0.00117 -0.00007 3.10559 D15 -3.11186 0.00000 -0.00005 0.00072 0.00066 -3.11119 D16 -0.00030 -0.00001 0.00093 -0.00107 -0.00014 -0.00044 D17 0.01499 0.00002 -0.00047 0.00051 0.00004 0.01503 D18 3.13759 -0.00001 0.00334 -0.00166 0.00168 3.13927 D19 -3.09608 0.00003 -0.00148 0.00235 0.00088 -3.09520 D20 0.02652 0.00001 0.00233 0.00018 0.00251 0.02904 D21 0.38648 0.00004 0.00054 0.00131 0.00185 0.38833 D22 -2.74658 0.00000 0.00096 -0.00094 0.00002 -2.74656 D23 -2.78705 0.00002 0.00160 -0.00063 0.00097 -2.78608 D24 0.36307 -0.00002 0.00202 -0.00287 -0.00085 0.36222 D25 -0.01427 -0.00003 0.00056 -0.00125 -0.00069 -0.01497 D26 -3.13721 -0.00002 -0.00037 -0.00083 -0.00120 -3.13841 D27 -3.13789 -0.00000 -0.00308 0.00081 -0.00226 -3.14015 D28 0.02235 -0.00000 -0.00401 0.00123 -0.00277 0.01959 D29 0.28176 -0.00006 -0.02157 0.00021 -0.02140 0.26036 D30 3.12514 0.00009 0.00464 0.00200 0.00668 3.13182 D31 -2.87788 -0.00008 -0.01796 -0.00184 -0.01984 -2.89771 D32 -0.03449 0.00007 0.00826 -0.00006 0.00824 -0.02625 D33 -3.10651 0.00000 -0.00041 -0.00020 -0.00061 -3.10712 D34 0.05159 0.00001 -0.00037 0.00028 -0.00009 0.05151 D35 0.02651 0.00004 -0.00083 0.00206 0.00123 0.02773 D36 -3.09858 0.00005 -0.00079 0.00255 0.00175 -3.09683 D37 3.13441 0.00002 -0.00221 0.00100 -0.00121 3.13320 D38 -0.00666 -0.00003 -0.00211 0.00006 -0.00205 -0.00871 D39 -0.02260 0.00001 -0.00225 0.00056 -0.00170 -0.02430 D40 3.11952 -0.00004 -0.00215 -0.00038 -0.00254 3.11698 Item Value Threshold Converged? Maximum Force 0.000455 0.000450 NO RMS Force 0.000101 0.000300 YES Maximum Displacement 0.024480 0.001800 NO RMS Displacement 0.003238 0.001200 NO Predicted change in Energy=-2.987989D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077249 0.057680 -0.026089 2 6 0 0.043416 0.005556 1.375292 3 6 0 1.230077 -0.037577 2.097590 4 6 0 2.491230 -0.036929 1.473882 5 6 0 2.491619 0.004092 0.048540 6 6 0 1.291200 0.059899 -0.690539 7 1 0 1.341935 0.086581 -1.773011 8 7 0 3.663433 0.011844 -0.684909 9 8 0 4.870773 -0.275882 -0.288452 10 8 0 3.737845 0.038070 -1.987248 11 6 0 3.722614 -0.037875 2.262099 12 6 0 3.850930 -0.452027 3.541547 13 6 0 5.141601 -0.359682 4.233702 14 8 0 5.322839 -0.706738 5.386903 15 1 0 5.971763 0.059619 3.622230 16 1 0 3.030598 -0.880854 4.111738 17 1 0 4.617070 0.337143 1.768614 18 1 0 1.192578 -0.039221 3.181846 19 1 0 -0.907173 0.012628 1.899396 20 1 0 -0.845741 0.094505 -0.596574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402758 0.000000 3 C 2.418285 1.389871 0.000000 4 C 2.843620 2.450168 1.406954 0.000000 5 C 2.416117 2.784595 2.406622 1.425933 0.000000 6 C 1.383900 2.414038 2.790503 2.476726 1.410800 7 H 2.156850 3.406542 3.874207 3.446513 2.155603 8 N 3.646487 4.165212 3.696751 2.456994 1.382446 9 O 4.812273 5.113768 4.359432 2.970714 2.419157 10 O 4.152889 4.995651 4.793800 3.679551 2.387188 11 C 4.305070 3.784814 2.497960 1.462051 2.533171 12 C 5.218094 4.404453 3.020869 2.509248 3.775827 13 C 6.630812 5.856227 4.468416 3.839953 4.966922 14 O 7.576347 6.668785 5.293208 4.876308 6.084341 15 H 6.932210 6.340107 4.981723 4.091311 4.988561 16 H 5.169597 4.146941 2.830156 2.821596 4.193233 17 H 4.889687 4.602496 3.423502 2.178530 2.754473 18 H 3.397675 2.141546 1.084905 2.145610 3.392195 19 H 2.163009 1.085520 2.147007 3.425297 3.870081 20 H 1.085689 2.164894 3.403673 3.929306 3.400341 6 7 8 9 10 6 C 0.000000 7 H 1.083988 0.000000 8 N 2.372726 2.564938 0.000000 9 O 3.617701 3.845515 1.302932 0.000000 10 O 2.769115 2.405958 1.304727 2.065913 0.000000 11 C 3.826148 4.686708 2.948021 2.807174 4.250053 12 C 4.972408 5.901667 4.255968 3.967367 5.551627 13 C 6.264965 7.121601 5.149344 4.531032 6.389754 14 O 7.333290 8.230511 6.335368 5.709611 7.579251 15 H 6.364562 7.109476 4.886932 4.076539 6.037971 16 H 5.193495 6.198207 4.919879 4.807692 6.208240 17 H 4.145565 4.830361 2.652360 2.161408 3.868976 18 H 3.874909 4.958703 4.589066 5.062419 5.762281 19 H 3.397477 4.307033 5.250626 6.185028 6.056636 20 H 2.139287 2.483948 4.510797 5.736781 4.790242 11 12 13 14 15 11 C 0.000000 12 C 1.350916 0.000000 13 C 2.450367 1.467459 0.000000 14 O 3.573863 2.374180 1.217854 0.000000 15 H 2.630234 2.183168 1.113050 2.030389 0.000000 16 H 2.147245 1.087177 2.177803 2.628827 3.126429 17 H 1.088218 2.086397 2.614834 3.831425 2.312597 18 H 2.692028 2.714153 4.099253 4.729366 4.800449 19 H 4.644247 5.054909 6.494248 7.175879 7.091553 20 H 5.390678 6.283428 7.706239 8.631070 8.017349 16 17 18 19 20 16 H 0.000000 17 H 3.080688 0.000000 18 H 2.225165 3.723710 0.000000 19 H 4.604216 5.535312 2.460960 0.000000 20 H 6.176207 5.957793 4.295240 2.498068 0.000000 Stoichiometry C9H7NO3(3) Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.643217 -1.775791 -0.054683 2 6 0 -1.468365 -2.540871 -0.008816 3 6 0 -0.231584 -1.910845 0.063155 4 6 0 -0.100708 -0.510196 0.087063 5 6 0 -1.312381 0.239125 0.026642 6 6 0 -2.571706 -0.393885 -0.034635 7 1 0 -3.465128 0.218126 -0.082272 8 7 0 -1.321889 1.621416 0.045039 9 8 0 -0.328825 2.442352 -0.148661 10 8 0 -2.389265 2.369159 -0.017409 11 6 0 1.211604 0.122869 0.208135 12 6 0 2.399993 -0.437193 -0.106564 13 6 0 3.653616 0.296034 0.103779 14 8 0 4.756722 -0.153195 -0.150227 15 1 0 3.532331 1.320185 0.522449 16 1 0 2.492271 -1.431201 -0.537130 17 1 0 1.227887 1.140048 0.594530 18 1 0 0.668055 -2.512742 0.136566 19 1 0 -1.521917 -3.625050 -0.015470 20 1 0 -3.612837 -2.261292 -0.108016 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1955431 0.5113895 0.3595431 Standard basis: 6-31G(d) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 392 primitive gaussians, 209 cartesian basis functions 47 alpha electrons 45 beta electrons nuclear repulsion energy 713.7681268687 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 3.93D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305136.kestrel.chem.wisc.edu/Gau-3253.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000007 -0.000004 -0.000210 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0302 S= 1.0100 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. 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(UB3LYP) = -627.381426785 A.U. after 20 cycles NFock= 20 Conv=0.56D-08 -V/T= 2.0091 = 0.0000 = 0.0000 = 1.0000 = 2.0306 S= 1.0102 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0306, after 2.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043641 -0.000004755 0.000024499 2 6 0.000032010 0.000009334 -0.000021893 3 6 -0.000070299 -0.000019176 0.000031822 4 6 0.000188566 0.000029454 -0.000028254 5 6 -0.000349612 0.000119612 -0.000018082 6 6 0.000114839 -0.000043780 0.000006501 7 1 0.000023331 0.000008972 -0.000010640 8 7 0.000083292 -0.000061676 -0.000052366 9 8 0.000187703 -0.000023888 0.000116919 10 8 -0.000127778 0.000022152 -0.000063898 11 6 -0.000038090 -0.000040989 -0.000001078 12 6 -0.000052216 -0.000011922 -0.000012009 13 6 -0.000012792 0.000020540 -0.000098130 14 8 0.000024267 -0.000014435 0.000068799 15 1 0.000015650 0.000013296 0.000022615 16 1 0.000001174 0.000004996 0.000011282 17 1 0.000013379 -0.000002808 0.000015632 18 1 0.000009978 -0.000002335 0.000004895 19 1 -0.000001797 -0.000006001 0.000001220 20 1 0.000002036 0.000003408 0.000002166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349612 RMS 0.000071632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000214528 RMS 0.000044078 Search for a local minimum. Step number 13 out of a maximum of 100 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 3 5 4 6 7 8 9 10 11 12 13 DE= -3.08D-06 DEPred=-2.99D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.23D-02 DXNew= 1.0091D+00 9.7046D-02 Trust test= 1.03D+00 RLast= 3.23D-02 DXMaxT set to 6.00D-01 ITU= 1 1 0 1 1 1 1 -1 -1 1 1 1 0 Eigenvalues --- 0.00186 0.00303 0.00819 0.00875 0.01357 Eigenvalues --- 0.01466 0.01743 0.01764 0.01765 0.01767 Eigenvalues --- 0.01767 0.01805 0.01849 0.01873 0.02073 Eigenvalues --- 0.03431 0.07225 0.15612 0.15855 0.15987 Eigenvalues --- 0.16003 0.16020 0.16087 0.16164 0.16340 Eigenvalues --- 0.20554 0.21928 0.22014 0.22483 0.22544 Eigenvalues --- 0.23363 0.24505 0.26105 0.27153 0.29466 Eigenvalues --- 0.30585 0.32035 0.34588 0.34690 0.34810 Eigenvalues --- 0.34815 0.34820 0.34831 0.35186 0.36702 Eigenvalues --- 0.38575 0.41046 0.41681 0.42176 0.46917 Eigenvalues --- 0.52485 0.63117 0.68056 0.78172 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 RFO step: Lambda=-1.02741591D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75769 0.55561 -0.14842 -0.15853 -0.00260 RFO-DIIS coefs: -0.00375 Iteration 1 RMS(Cart)= 0.00084536 RMS(Int)= 0.00002758 Iteration 2 RMS(Cart)= 0.00000236 RMS(Int)= 0.00002752 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65083 -0.00000 0.00029 -0.00020 0.00010 2.65093 R2 2.61519 0.00003 -0.00025 0.00024 -0.00001 2.61518 R3 2.05165 -0.00000 0.00000 -0.00000 -0.00000 2.05165 R4 2.62648 -0.00000 0.00003 -0.00002 0.00001 2.62648 R5 2.05134 0.00000 -0.00001 0.00001 0.00000 2.05134 R6 2.65876 0.00005 -0.00017 0.00032 0.00015 2.65891 R7 2.05017 0.00000 0.00005 -0.00003 0.00001 2.05019 R8 2.69462 -0.00000 0.00026 -0.00011 0.00015 2.69477 R9 2.76288 -0.00004 0.00011 -0.00013 -0.00002 2.76286 R10 2.66603 -0.00011 0.00053 -0.00052 0.00001 2.66603 R11 2.61244 0.00012 -0.00091 0.00088 -0.00003 2.61242 R12 2.04844 0.00001 0.00005 -0.00000 0.00005 2.04849 R13 2.46218 0.00021 0.00009 0.00026 0.00036 2.46254 R14 2.46558 0.00006 -0.00013 -0.00003 -0.00016 2.46542 R15 2.55286 -0.00001 -0.00002 -0.00000 -0.00002 2.55284 R16 2.05643 0.00000 -0.00002 0.00001 -0.00001 2.05642 R17 2.77310 0.00002 0.00030 -0.00018 0.00012 2.77322 R18 2.05447 0.00000 0.00006 -0.00006 -0.00000 2.05446 R19 2.30141 0.00007 0.00019 -0.00001 0.00018 2.30159 R20 2.10336 0.00000 -0.00003 0.00001 -0.00001 2.10335 A1 2.09540 -0.00001 0.00007 -0.00011 -0.00004 2.09537 A2 2.10099 0.00001 0.00001 -0.00001 0.00000 2.10099 A3 2.08679 0.00001 -0.00008 0.00012 0.00003 2.08682 A4 2.09409 0.00002 -0.00008 0.00013 0.00005 2.09414 A5 2.09812 -0.00001 0.00005 -0.00008 -0.00004 2.09808 A6 2.09088 -0.00001 0.00003 -0.00004 -0.00001 2.09087 A7 2.13521 -0.00001 0.00004 0.00000 0.00005 2.13526 A8 2.08279 0.00002 0.00004 0.00002 0.00006 2.08285 A9 2.06465 -0.00001 -0.00009 -0.00002 -0.00011 2.06454 A10 2.03016 -0.00005 0.00019 -0.00038 -0.00018 2.02998 A11 2.11292 -0.00004 -0.00008 -0.00004 -0.00012 2.11280 A12 2.13967 0.00009 -0.00010 0.00042 0.00032 2.13999 A13 2.12300 0.00007 -0.00032 0.00047 0.00015 2.12314 A14 2.13024 -0.00004 0.00053 -0.00045 0.00008 2.13032 A15 2.02982 -0.00004 -0.00018 -0.00001 -0.00019 2.02963 A16 2.08840 -0.00002 0.00009 -0.00011 -0.00002 2.08838 A17 2.11829 0.00003 -0.00017 0.00033 0.00015 2.11845 A18 2.07635 -0.00001 0.00009 -0.00022 -0.00013 2.07622 A19 2.24308 0.00003 0.00105 -0.00012 0.00078 2.24387 A20 2.18711 -0.00018 0.00065 -0.00064 -0.00014 2.18697 A21 1.82897 0.00015 -0.00025 0.00073 0.00033 1.82930 A22 2.20284 -0.00000 -0.00030 0.00027 -0.00003 2.20281 A23 2.03484 0.00002 0.00003 0.00009 0.00013 2.03496 A24 2.04549 -0.00002 0.00026 -0.00036 -0.00010 2.04539 A25 2.10710 -0.00004 -0.00002 -0.00014 -0.00015 2.10695 A26 2.14835 0.00003 -0.00019 0.00031 0.00012 2.14847 A27 2.02762 0.00001 0.00021 -0.00017 0.00004 2.02765 A28 2.16468 0.00000 -0.00037 0.00035 -0.00002 2.16466 A29 2.00488 0.00002 0.00017 0.00005 0.00022 2.00510 A30 2.11362 -0.00003 0.00021 -0.00040 -0.00020 2.11343 D1 0.00527 -0.00000 -0.00003 0.00000 -0.00003 0.00524 D2 3.13206 0.00001 0.00013 0.00009 0.00021 3.13227 D3 -3.13845 -0.00000 -0.00019 0.00021 0.00002 -3.13843 D4 -0.01165 0.00000 -0.00003 0.00029 0.00026 -0.01139 D5 0.00443 -0.00001 -0.00026 -0.00008 -0.00034 0.00409 D6 3.12743 -0.00000 -0.00001 0.00003 0.00002 3.12745 D7 -3.13506 -0.00000 -0.00011 -0.00028 -0.00039 -3.13545 D8 -0.01206 0.00000 0.00014 -0.00017 -0.00003 -0.01209 D9 -0.00481 0.00000 0.00025 -0.00005 0.00020 -0.00460 D10 3.10087 0.00001 0.00026 -0.00003 0.00023 3.10110 D11 -3.13166 -0.00000 0.00009 -0.00013 -0.00004 -3.13170 D12 -0.02598 0.00000 0.00010 -0.00011 -0.00002 -0.02600 D13 -0.00516 -0.00000 -0.00017 0.00017 0.00000 -0.00515 D14 3.10559 0.00001 0.00032 0.00025 0.00057 3.10616 D15 -3.11119 -0.00001 -0.00017 0.00015 -0.00002 -3.11122 D16 -0.00044 0.00001 0.00031 0.00023 0.00054 0.00010 D17 0.01503 -0.00000 -0.00014 -0.00025 -0.00038 0.01465 D18 3.13927 0.00002 0.00127 0.00063 0.00191 3.14118 D19 -3.09520 -0.00001 -0.00063 -0.00032 -0.00095 -3.09615 D20 0.02904 0.00001 0.00078 0.00056 0.00134 0.03038 D21 0.38833 -0.00002 -0.00028 -0.00016 -0.00044 0.38789 D22 -2.74656 -0.00000 0.00051 -0.00059 -0.00008 -2.74665 D23 -2.78608 -0.00000 0.00024 -0.00009 0.00015 -2.78593 D24 0.36222 0.00001 0.00103 -0.00052 0.00051 0.36273 D25 -0.01497 0.00001 0.00035 0.00021 0.00056 -0.01441 D26 -3.13841 0.00000 0.00011 0.00009 0.00020 -3.13821 D27 -3.14015 -0.00002 -0.00100 -0.00062 -0.00161 3.14142 D28 0.01959 -0.00002 -0.00124 -0.00073 -0.00196 0.01762 D29 0.26036 -0.00003 -0.00593 -0.00020 -0.00614 0.25422 D30 3.13182 -0.00001 -0.00040 -0.00027 -0.00066 3.13116 D31 -2.89771 -0.00001 -0.00459 0.00064 -0.00397 -2.90168 D32 -0.02625 0.00002 0.00094 0.00057 0.00152 -0.02473 D33 -3.10712 0.00002 0.00019 0.00032 0.00051 -3.10661 D34 0.05151 0.00001 0.00007 0.00018 0.00026 0.05177 D35 0.02773 0.00001 -0.00060 0.00075 0.00015 0.02788 D36 -3.09683 -0.00000 -0.00072 0.00062 -0.00010 -3.09692 D37 3.13320 -0.00001 -0.00011 -0.00011 -0.00022 3.13298 D38 -0.00871 0.00001 -0.00021 0.00015 -0.00006 -0.00876 D39 -0.02430 0.00000 -0.00001 0.00002 0.00001 -0.02429 D40 3.11698 0.00002 -0.00010 0.00028 0.00018 3.11716 Item Value Threshold Converged? Maximum Force 0.000215 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.005224 0.001800 NO RMS Displacement 0.000846 0.001200 YES Predicted change in Energy=-4.665381D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077203 0.057696 -0.026069 2 6 0 0.043550 0.005684 1.375371 3 6 0 1.230271 -0.037302 2.097588 4 6 0 2.491484 -0.036376 1.473819 5 6 0 2.491576 0.004781 0.048400 6 6 0 1.291091 0.059985 -0.690624 7 1 0 1.341895 0.086597 -1.773119 8 7 0 3.663144 0.010583 -0.685431 9 8 0 4.871569 -0.273117 -0.288761 10 8 0 3.736975 0.036106 -1.987733 11 6 0 3.722781 -0.037886 2.262150 12 6 0 3.850804 -0.452372 3.541507 13 6 0 5.141415 -0.359924 4.233893 14 8 0 5.322498 -0.707051 5.387196 15 1 0 5.971739 0.059616 3.622816 16 1 0 3.030404 -0.881296 4.111524 17 1 0 4.617399 0.337258 1.769065 18 1 0 1.192915 -0.039075 3.181855 19 1 0 -0.906999 0.012502 1.899553 20 1 0 -0.845858 0.094422 -0.596441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402809 0.000000 3 C 2.418369 1.389874 0.000000 4 C 2.843812 2.450274 1.407034 0.000000 5 C 2.416100 2.784544 2.406622 1.426013 0.000000 6 C 1.383894 2.414051 2.790571 2.476902 1.410804 7 H 2.156957 3.406647 3.874298 3.446634 2.155549 8 N 3.646361 4.165141 3.696804 2.457103 1.382431 9 O 4.812939 5.114375 4.359968 2.971118 2.419767 10 O 4.152412 4.995277 4.793621 3.679517 2.387015 11 C 4.305267 3.784841 2.497937 1.462040 2.533452 12 C 5.218029 4.404219 3.020659 2.509210 3.776015 13 C 6.630832 5.856027 4.468214 3.839899 4.967194 14 O 7.576371 6.668585 5.293053 4.876368 6.084700 15 H 6.932526 6.340137 4.981690 4.091403 4.989088 16 H 5.169408 4.146632 2.829972 2.821668 4.193381 17 H 4.890199 4.602721 3.423574 2.178598 2.755060 18 H 3.397787 2.141594 1.084912 2.145617 3.392194 19 H 2.163034 1.085521 2.147003 3.425394 3.870030 20 H 1.085687 2.164940 3.403741 3.929496 3.400341 6 7 8 9 10 6 C 0.000000 7 H 1.084014 0.000000 8 N 2.372573 2.564574 0.000000 9 O 3.618324 3.845947 1.303120 0.000000 10 O 2.768648 2.405206 1.304643 2.066259 0.000000 11 C 3.826431 4.686951 2.948583 2.807525 4.250551 12 C 4.972482 5.901725 4.256354 3.968003 5.551943 13 C 6.265157 7.121792 5.149982 4.531529 6.390456 14 O 7.333518 8.230747 6.336029 5.710353 7.579957 15 H 6.365079 7.110014 4.888048 4.076951 6.039287 16 H 5.193442 6.198137 4.920019 4.808563 6.208205 17 H 4.146237 4.831028 2.653653 2.161437 3.870320 18 H 3.874989 4.958806 4.589161 5.062849 5.762164 19 H 3.397480 4.307149 5.250558 6.185640 6.056240 20 H 2.139301 2.484129 4.510660 5.737484 4.789724 11 12 13 14 15 11 C 0.000000 12 C 1.350904 0.000000 13 C 2.450306 1.467523 0.000000 14 O 3.573904 2.374303 1.217948 0.000000 15 H 2.630348 2.183371 1.113044 2.030352 0.000000 16 H 2.147303 1.087175 2.177882 2.628954 3.126596 17 H 1.088213 2.086321 2.614580 3.831268 2.312512 18 H 2.691854 2.713768 4.098827 4.728972 4.800140 19 H 4.644231 5.054583 6.493932 7.175517 7.091466 20 H 5.390873 6.283330 7.706231 8.631043 8.017666 16 17 18 19 20 16 H 0.000000 17 H 3.080672 0.000000 18 H 2.224856 3.723532 0.000000 19 H 4.603784 5.535474 2.461016 0.000000 20 H 6.175951 5.958337 4.295339 2.498086 0.000000 Stoichiometry C9H7NO3(3) Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.642905 -1.776201 -0.054639 2 6 0 -1.467814 -2.541004 -0.008692 3 6 0 -0.231167 -1.910719 0.063401 4 6 0 -0.100525 -0.509972 0.087606 5 6 0 -1.312533 0.238973 0.027346 6 6 0 -2.571709 -0.394287 -0.034510 7 1 0 -3.465192 0.217677 -0.082180 8 7 0 -1.322507 1.621271 0.043785 9 8 0 -0.329168 2.443122 -0.145845 10 8 0 -2.390196 2.368364 -0.019351 11 6 0 1.211806 0.123139 0.208096 12 6 0 2.400061 -0.436957 -0.107000 13 6 0 3.653747 0.296263 0.103439 14 8 0 4.756918 -0.152998 -0.150676 15 1 0 3.532733 1.320318 0.522406 16 1 0 2.492287 -1.430910 -0.537698 17 1 0 1.228376 1.140239 0.594671 18 1 0 0.668650 -2.512380 0.136659 19 1 0 -1.521112 -3.625193 -0.015609 20 1 0 -3.612394 -2.261952 -0.108049 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1955282 0.5113364 0.3595109 Standard basis: 6-31G(d) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 392 primitive gaussians, 209 cartesian basis functions 47 alpha electrons 45 beta electrons nuclear repulsion energy 713.7436757055 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 3.93D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305136.kestrel.chem.wisc.edu/Gau-3253.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000002 -0.000071 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0306 S= 1.0102 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(UB3LYP) = -627.381427167 A.U. after 17 cycles NFock= 17 Conv=0.61D-08 -V/T= 2.0091 = 0.0000 = 0.0000 = 1.0000 = 2.0307 S= 1.0102 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0307, after 2.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017606 0.000002081 0.000037673 2 6 0.000035288 -0.000000736 -0.000029729 3 6 -0.000027808 0.000003475 0.000005359 4 6 0.000105063 0.000007946 -0.000033088 5 6 -0.000142503 -0.000012019 0.000025490 6 6 0.000083721 0.000001414 -0.000003014 7 1 0.000002875 0.000003265 0.000006002 8 7 0.000081405 -0.000023191 0.000030121 9 8 -0.000035589 0.000014231 0.000025571 10 8 -0.000032185 0.000010534 -0.000044613 11 6 -0.000051601 0.000000226 -0.000045247 12 6 0.000016462 -0.000009705 0.000030082 13 6 -0.000016500 -0.000026862 0.000044817 14 8 -0.000007810 0.000018520 -0.000062124 15 1 -0.000005534 0.000008735 0.000002361 16 1 0.000005478 0.000006112 0.000010481 17 1 0.000006054 -0.000003191 -0.000001085 18 1 -0.000000923 0.000001159 -0.000001704 19 1 -0.000001074 -0.000001264 0.000001385 20 1 0.000002787 -0.000000730 0.000001263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142503 RMS 0.000034637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076967 RMS 0.000019473 Search for a local minimum. Step number 14 out of a maximum of 100 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 3 5 4 6 7 8 9 10 11 12 13 14 DE= -3.82D-07 DEPred=-4.67D-07 R= 8.19D-01 Trust test= 8.19D-01 RLast= 8.54D-03 DXMaxT set to 6.00D-01 ITU= 0 1 1 0 1 1 1 1 -1 -1 1 1 1 0 Eigenvalues --- 0.00139 0.00299 0.00830 0.00865 0.01356 Eigenvalues --- 0.01672 0.01737 0.01764 0.01766 0.01767 Eigenvalues --- 0.01772 0.01806 0.01844 0.01933 0.02181 Eigenvalues --- 0.03414 0.07204 0.15489 0.15913 0.16000 Eigenvalues --- 0.16018 0.16038 0.16088 0.16290 0.16408 Eigenvalues --- 0.20958 0.20998 0.22014 0.22285 0.22483 Eigenvalues --- 0.22928 0.24490 0.26191 0.27672 0.29719 Eigenvalues --- 0.32076 0.33269 0.34642 0.34740 0.34811 Eigenvalues --- 0.34818 0.34829 0.34893 0.35212 0.37054 Eigenvalues --- 0.38453 0.41067 0.41650 0.41819 0.46623 Eigenvalues --- 0.54650 0.63853 0.68302 0.80482 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 RFO step: Lambda=-1.48859827D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88769 0.25405 -0.21753 0.06808 0.02579 RFO-DIIS coefs: -0.02185 0.00378 Iteration 1 RMS(Cart)= 0.00057922 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65093 -0.00003 0.00001 -0.00005 -0.00004 2.65088 R2 2.61518 0.00001 -0.00003 0.00004 0.00000 2.61518 R3 2.05165 -0.00000 0.00000 -0.00001 -0.00001 2.05164 R4 2.62648 -0.00002 -0.00002 -0.00003 -0.00006 2.62643 R5 2.05134 0.00000 -0.00000 0.00001 0.00000 2.05134 R6 2.65891 0.00001 0.00005 -0.00000 0.00005 2.65896 R7 2.05019 -0.00000 -0.00000 0.00000 -0.00000 2.05018 R8 2.69477 -0.00005 0.00009 -0.00012 -0.00003 2.69475 R9 2.76286 -0.00006 -0.00003 -0.00018 -0.00021 2.76264 R10 2.66603 -0.00008 0.00007 -0.00020 -0.00013 2.66590 R11 2.61242 0.00001 -0.00020 0.00019 -0.00001 2.61241 R12 2.04849 -0.00001 0.00000 -0.00001 -0.00001 2.04848 R13 2.46254 -0.00003 -0.00034 0.00017 -0.00017 2.46237 R14 2.46542 0.00004 0.00000 0.00007 0.00007 2.46549 R15 2.55284 0.00002 0.00003 0.00003 0.00005 2.55289 R16 2.05642 0.00000 -0.00001 0.00002 0.00000 2.05643 R17 2.77322 -0.00003 -0.00006 -0.00003 -0.00009 2.77313 R18 2.05446 -0.00000 -0.00001 0.00001 0.00000 2.05447 R19 2.30159 -0.00007 -0.00002 -0.00003 -0.00005 2.30154 R20 2.10335 -0.00000 0.00002 0.00000 0.00002 2.10336 A1 2.09537 -0.00001 -0.00000 -0.00003 -0.00003 2.09534 A2 2.10099 0.00000 -0.00001 0.00003 0.00001 2.10100 A3 2.08682 0.00000 0.00001 0.00000 0.00002 2.08684 A4 2.09414 0.00001 -0.00001 0.00008 0.00007 2.09421 A5 2.09808 -0.00000 -0.00000 -0.00003 -0.00003 2.09805 A6 2.09087 -0.00001 0.00001 -0.00005 -0.00004 2.09083 A7 2.13526 -0.00001 0.00007 -0.00007 -0.00001 2.13525 A8 2.08285 0.00001 -0.00001 0.00002 0.00001 2.08286 A9 2.06454 0.00001 -0.00006 0.00005 -0.00000 2.06453 A10 2.02998 -0.00002 -0.00006 -0.00006 -0.00013 2.02985 A11 2.11280 -0.00000 -0.00000 -0.00007 -0.00007 2.11273 A12 2.13999 0.00002 0.00006 0.00014 0.00020 2.14019 A13 2.12314 0.00005 -0.00002 0.00018 0.00017 2.12331 A14 2.13032 -0.00004 0.00007 -0.00013 -0.00006 2.13026 A15 2.02963 -0.00000 -0.00005 -0.00006 -0.00011 2.02953 A16 2.08838 -0.00002 0.00003 -0.00010 -0.00007 2.08831 A17 2.11845 0.00001 0.00003 0.00004 0.00007 2.11852 A18 2.07622 0.00001 -0.00006 0.00006 -0.00000 2.07622 A19 2.24387 -0.00003 0.00044 -0.00018 0.00025 2.24412 A20 2.18697 -0.00003 0.00020 -0.00021 -0.00002 2.18695 A21 1.82930 0.00006 -0.00024 0.00042 0.00018 1.82948 A22 2.20281 0.00001 0.00005 0.00001 0.00006 2.20287 A23 2.03496 -0.00000 0.00001 0.00003 0.00003 2.03500 A24 2.04539 -0.00001 -0.00006 -0.00003 -0.00009 2.04530 A25 2.10695 -0.00002 0.00000 -0.00009 -0.00009 2.10686 A26 2.14847 0.00002 0.00003 0.00010 0.00013 2.14860 A27 2.02765 -0.00000 -0.00003 -0.00000 -0.00003 2.02762 A28 2.16466 0.00001 0.00008 -0.00004 0.00003 2.16469 A29 2.00510 -0.00001 -0.00003 -0.00001 -0.00003 2.00507 A30 2.11343 0.00000 -0.00005 0.00005 -0.00000 2.11343 D1 0.00524 0.00000 -0.00001 0.00010 0.00009 0.00533 D2 3.13227 0.00000 -0.00010 0.00015 0.00004 3.13231 D3 -3.13843 0.00000 0.00014 -0.00006 0.00008 -3.13835 D4 -0.01139 0.00000 0.00004 -0.00001 0.00003 -0.01136 D5 0.00409 0.00000 0.00009 -0.00004 0.00005 0.00414 D6 3.12745 0.00000 0.00011 0.00001 0.00012 3.12757 D7 -3.13545 0.00000 -0.00005 0.00012 0.00007 -3.13538 D8 -0.01209 0.00000 -0.00004 0.00017 0.00013 -0.01196 D9 -0.00460 -0.00000 -0.00011 -0.00002 -0.00012 -0.00473 D10 3.10110 -0.00000 -0.00014 0.00000 -0.00013 3.10097 D11 -3.13170 -0.00000 -0.00001 -0.00006 -0.00007 -3.13177 D12 -0.02600 -0.00000 -0.00004 -0.00005 -0.00009 -0.02608 D13 -0.00515 0.00000 0.00012 -0.00011 0.00001 -0.00514 D14 3.10616 0.00000 -0.00007 -0.00000 -0.00007 3.10609 D15 -3.11122 0.00000 0.00015 -0.00013 0.00002 -3.11120 D16 0.00010 -0.00000 -0.00004 -0.00002 -0.00006 0.00004 D17 0.01465 0.00000 -0.00003 0.00017 0.00014 0.01479 D18 3.14118 -0.00000 -0.00004 0.00004 0.00000 3.14118 D19 -3.09615 0.00000 0.00016 0.00006 0.00023 -3.09593 D20 0.03038 -0.00000 0.00016 -0.00007 0.00009 0.03047 D21 0.38789 -0.00000 -0.00010 -0.00085 -0.00095 0.38694 D22 -2.74665 -0.00000 -0.00038 -0.00029 -0.00067 -2.74731 D23 -2.78593 -0.00001 -0.00031 -0.00073 -0.00104 -2.78697 D24 0.36273 -0.00000 -0.00059 -0.00017 -0.00076 0.36197 D25 -0.01441 -0.00000 -0.00007 -0.00010 -0.00017 -0.01458 D26 -3.13821 -0.00000 -0.00009 -0.00015 -0.00024 -3.13844 D27 3.14142 0.00000 -0.00007 0.00002 -0.00004 3.14138 D28 0.01762 0.00000 -0.00009 -0.00002 -0.00011 0.01751 D29 0.25422 -0.00001 -0.00178 0.00010 -0.00168 0.25254 D30 3.13116 0.00001 0.00038 0.00031 0.00069 3.13185 D31 -2.90168 -0.00001 -0.00178 -0.00002 -0.00180 -2.90348 D32 -0.02473 0.00000 0.00037 0.00019 0.00057 -0.02416 D33 -3.10661 0.00001 -0.00008 0.00037 0.00028 -3.10633 D34 0.05177 0.00000 -0.00001 0.00012 0.00011 0.05188 D35 0.02788 0.00000 0.00020 -0.00020 0.00000 0.02788 D36 -3.09692 -0.00000 0.00027 -0.00044 -0.00017 -3.09709 D37 3.13298 -0.00000 0.00046 -0.00017 0.00029 3.13327 D38 -0.00876 0.00001 0.00039 -0.00001 0.00039 -0.00838 D39 -0.02429 0.00000 0.00039 0.00006 0.00045 -0.02383 D40 3.11716 0.00001 0.00033 0.00022 0.00055 3.11771 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002712 0.001800 NO RMS Displacement 0.000579 0.001200 YES Predicted change in Energy=-7.327502D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077260 0.057887 -0.026023 2 6 0 0.043731 0.005560 1.375387 3 6 0 1.230441 -0.037706 2.097546 4 6 0 2.491653 -0.036911 1.473720 5 6 0 2.491518 0.004434 0.048321 6 6 0 1.291108 0.060097 -0.690655 7 1 0 1.341927 0.087054 -1.773135 8 7 0 3.663008 0.010133 -0.685628 9 8 0 4.871706 -0.272105 -0.289039 10 8 0 3.736694 0.036551 -1.987958 11 6 0 3.722827 -0.038627 2.262036 12 6 0 3.850617 -0.452239 3.541728 13 6 0 5.141229 -0.359699 4.234003 14 8 0 5.322320 -0.706278 5.387443 15 1 0 5.971574 0.059479 3.622690 16 1 0 3.030069 -0.880331 4.112159 17 1 0 4.617667 0.335822 1.768824 18 1 0 1.193129 -0.039595 3.181814 19 1 0 -0.906785 0.012398 1.899634 20 1 0 -0.845837 0.094905 -0.596309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402787 0.000000 3 C 2.418369 1.389845 0.000000 4 C 2.843855 2.450265 1.407059 0.000000 5 C 2.415993 2.784379 2.406535 1.425998 0.000000 6 C 1.383895 2.414011 2.790575 2.476942 1.410733 7 H 2.156996 3.406632 3.874295 3.446637 2.155478 8 N 3.646224 4.164970 3.696719 2.457045 1.382427 9 O 4.812981 5.114368 4.359994 2.971076 2.419832 10 O 4.152241 4.995100 4.793555 3.679503 2.387034 11 C 4.305192 3.784686 2.497808 1.461927 2.533477 12 C 5.217978 4.403975 3.020401 2.509170 3.776188 13 C 6.630685 5.855732 4.467929 3.839740 4.967242 14 O 7.576293 6.668344 5.292814 4.876264 6.084799 15 H 6.932247 6.339764 4.981350 4.091113 4.988981 16 H 5.169515 4.146437 2.829725 2.821809 4.193760 17 H 4.890196 4.602691 3.423578 2.178521 2.755079 18 H 3.397776 2.141573 1.084911 2.145636 3.392127 19 H 2.163000 1.085523 2.146954 3.425378 3.869868 20 H 1.085682 2.164925 3.403729 3.929534 3.400246 6 7 8 9 10 6 C 0.000000 7 H 1.084007 0.000000 8 N 2.372432 2.564373 0.000000 9 O 3.618334 3.845891 1.303032 0.000000 10 O 2.768473 2.404914 1.304681 2.066361 0.000000 11 C 3.826406 4.686905 2.948673 2.807565 4.250682 12 C 4.972589 5.901875 4.256703 3.968608 5.552416 13 C 6.265135 7.121797 5.150211 4.531912 6.390817 14 O 7.333572 8.230843 6.336304 5.710868 7.580406 15 H 6.364881 7.109804 4.888099 4.076921 6.039420 16 H 5.193786 6.198576 4.920599 4.809586 6.208979 17 H 4.146210 4.830925 2.653635 2.160767 3.870283 18 H 3.874990 4.958799 4.589104 5.062886 5.762123 19 H 3.397440 4.307146 5.250389 6.185644 6.056059 20 H 2.139310 2.484208 4.510527 5.737544 4.789539 11 12 13 14 15 11 C 0.000000 12 C 1.350932 0.000000 13 C 2.450226 1.467477 0.000000 14 O 3.573837 2.374260 1.217922 0.000000 15 H 2.630184 2.183316 1.113052 2.030336 0.000000 16 H 2.147402 1.087177 2.177820 2.628889 3.126543 17 H 1.088215 2.086288 2.614378 3.831046 2.312196 18 H 2.691721 2.713311 4.098422 4.728582 4.799763 19 H 4.644054 5.054229 6.493551 7.175169 7.091047 20 H 5.390794 6.283264 7.706072 8.630953 8.017375 16 17 18 19 20 16 H 0.000000 17 H 3.080701 0.000000 18 H 2.224124 3.723566 0.000000 19 H 4.603374 5.535457 2.460960 0.000000 20 H 6.176035 5.958337 4.295310 2.498050 0.000000 Stoichiometry C9H7NO3(3) Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.642563 -1.776552 -0.054200 2 6 0 -1.467297 -2.541061 -0.008529 3 6 0 -0.230764 -1.910572 0.063162 4 6 0 -0.100355 -0.509773 0.087079 5 6 0 -1.312589 0.238790 0.026964 6 6 0 -2.571639 -0.394619 -0.034307 7 1 0 -3.465220 0.217216 -0.081660 8 7 0 -1.322888 1.621084 0.043141 9 8 0 -0.329727 2.443318 -0.145152 10 8 0 -2.390863 2.367904 -0.019147 11 6 0 1.211833 0.123439 0.207234 12 6 0 2.400239 -0.436904 -0.106970 13 6 0 3.653729 0.296572 0.103422 14 8 0 4.757024 -0.152631 -0.150135 15 1 0 3.532431 1.320799 0.521909 16 1 0 2.492787 -1.431241 -0.536716 17 1 0 1.228346 1.140844 0.593011 18 1 0 0.669174 -2.512061 0.136333 19 1 0 -1.520371 -3.625265 -0.015302 20 1 0 -3.611958 -2.262522 -0.107223 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1956086 0.5113211 0.3595016 Standard basis: 6-31G(d) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 392 primitive gaussians, 209 cartesian basis functions 47 alpha electrons 45 beta electrons nuclear repulsion energy 713.7502656580 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 3.93D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305136.kestrel.chem.wisc.edu/Gau-3253.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000005 -0.000000 -0.000070 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0307 S= 1.0102 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(UB3LYP) = -627.381427234 A.U. after 15 cycles NFock= 15 Conv=0.77D-08 -V/T= 2.0091 = 0.0000 = 0.0000 = 1.0000 = 2.0307 S= 1.0102 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0307, after 2.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006802 -0.000004553 0.000004491 2 6 0.000004780 0.000001574 -0.000002368 3 6 -0.000009777 0.000000494 0.000003945 4 6 0.000020265 -0.000000669 -0.000018733 5 6 -0.000004244 0.000010926 0.000010848 6 6 0.000019590 -0.000007077 -0.000008787 7 1 -0.000003284 0.000001209 0.000001244 8 7 0.000007644 -0.000001660 0.000025919 9 8 -0.000016848 0.000001109 0.000001206 10 8 -0.000004174 -0.000002032 -0.000019933 11 6 -0.000008262 0.000012432 -0.000006518 12 6 0.000005480 -0.000005621 0.000012967 13 6 -0.000000229 -0.000010869 0.000011778 14 8 -0.000001550 0.000005954 -0.000015351 15 1 -0.000003629 0.000001753 0.000002320 16 1 0.000006249 0.000001277 0.000002351 17 1 0.000001414 -0.000006423 -0.000001037 18 1 -0.000005655 -0.000000480 -0.000004761 19 1 -0.000001418 0.000000527 0.000000199 20 1 0.000000449 0.000002127 0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025919 RMS 0.000008573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019692 RMS 0.000006125 Search for a local minimum. Step number 15 out of a maximum of 100 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 3 5 4 6 7 8 9 10 11 12 13 14 15 DE= -6.65D-08 DEPred=-7.33D-08 R= 9.08D-01 Trust test= 9.08D-01 RLast= 3.38D-03 DXMaxT set to 6.00D-01 ITU= 0 0 1 1 0 1 1 1 1 -1 -1 1 1 1 0 Eigenvalues --- 0.00165 0.00310 0.00815 0.00879 0.01360 Eigenvalues --- 0.01716 0.01754 0.01763 0.01766 0.01767 Eigenvalues --- 0.01795 0.01827 0.01898 0.02033 0.02276 Eigenvalues --- 0.03406 0.07144 0.14972 0.15587 0.15998 Eigenvalues --- 0.16002 0.16029 0.16105 0.16255 0.16415 Eigenvalues --- 0.18883 0.21075 0.22015 0.22230 0.22588 Eigenvalues --- 0.23208 0.24530 0.26171 0.28319 0.30078 Eigenvalues --- 0.31986 0.33257 0.34657 0.34767 0.34813 Eigenvalues --- 0.34819 0.34830 0.34887 0.35276 0.37249 Eigenvalues --- 0.38103 0.40943 0.41140 0.41721 0.46590 Eigenvalues --- 0.53978 0.63172 0.67596 0.79202 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.10052070D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.77775 0.33466 -0.06182 -0.11922 0.04472 RFO-DIIS coefs: 0.03071 -0.00708 0.00028 Iteration 1 RMS(Cart)= 0.00015680 RMS(Int)= 0.00000326 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65088 -0.00000 -0.00002 0.00001 -0.00001 2.65087 R2 2.61518 0.00000 0.00002 0.00001 0.00003 2.61521 R3 2.05164 -0.00000 0.00000 -0.00000 -0.00000 2.05164 R4 2.62643 -0.00000 0.00000 -0.00001 -0.00000 2.62642 R5 2.05134 0.00000 -0.00000 0.00001 0.00001 2.05135 R6 2.65896 0.00001 0.00003 0.00000 0.00003 2.65899 R7 2.05018 -0.00000 -0.00001 -0.00000 -0.00001 2.05018 R8 2.69475 -0.00001 -0.00000 -0.00003 -0.00003 2.69471 R9 2.76264 0.00000 0.00002 -0.00003 -0.00001 2.76264 R10 2.66590 -0.00001 -0.00002 -0.00002 -0.00004 2.66586 R11 2.61241 -0.00002 0.00007 -0.00005 0.00002 2.61243 R12 2.04848 -0.00000 -0.00000 -0.00000 -0.00000 2.04847 R13 2.46237 -0.00002 -0.00003 -0.00002 -0.00005 2.46233 R14 2.46549 0.00002 -0.00000 0.00007 0.00007 2.46556 R15 2.55289 0.00002 -0.00000 0.00002 0.00001 2.55291 R16 2.05643 -0.00000 -0.00000 -0.00000 -0.00000 2.05643 R17 2.77313 -0.00001 -0.00002 0.00001 -0.00001 2.77312 R18 2.05447 -0.00000 -0.00001 0.00000 -0.00001 2.05446 R19 2.30154 -0.00002 0.00000 -0.00002 -0.00002 2.30152 R20 2.10336 -0.00000 0.00000 -0.00001 -0.00000 2.10336 A1 2.09534 -0.00000 -0.00001 -0.00001 -0.00001 2.09532 A2 2.10100 0.00000 -0.00001 0.00001 0.00000 2.10101 A3 2.08684 0.00000 0.00001 -0.00000 0.00001 2.08685 A4 2.09421 0.00000 0.00000 0.00002 0.00002 2.09423 A5 2.09805 -0.00000 -0.00001 -0.00000 -0.00001 2.09805 A6 2.09083 -0.00000 0.00000 -0.00001 -0.00001 2.09082 A7 2.13525 -0.00000 0.00001 -0.00002 -0.00001 2.13525 A8 2.08286 -0.00001 -0.00000 -0.00002 -0.00002 2.08284 A9 2.06453 0.00001 -0.00001 0.00004 0.00003 2.06457 A10 2.02985 -0.00001 -0.00003 -0.00000 -0.00003 2.02982 A11 2.11273 0.00001 0.00002 0.00000 0.00003 2.11276 A12 2.14019 -0.00000 0.00000 0.00000 0.00001 2.14019 A13 2.12331 0.00001 0.00002 0.00004 0.00006 2.12337 A14 2.13026 -0.00000 -0.00005 0.00001 -0.00004 2.13022 A15 2.02953 -0.00001 0.00003 -0.00004 -0.00002 2.02951 A16 2.08831 -0.00000 0.00000 -0.00002 -0.00002 2.08829 A17 2.11852 -0.00000 0.00002 -0.00003 -0.00000 2.11851 A18 2.07622 0.00001 -0.00003 0.00005 0.00003 2.07624 A19 2.24412 -0.00001 -0.00004 -0.00002 -0.00004 2.24408 A20 2.18695 -0.00000 -0.00006 -0.00004 -0.00009 2.18686 A21 1.82948 0.00001 -0.00003 0.00005 0.00004 1.82952 A22 2.20287 0.00002 0.00004 0.00002 0.00006 2.20293 A23 2.03500 -0.00001 -0.00000 -0.00001 -0.00001 2.03499 A24 2.04530 -0.00001 -0.00003 -0.00001 -0.00005 2.04525 A25 2.10686 -0.00000 0.00001 -0.00004 -0.00003 2.10683 A26 2.14860 0.00001 0.00002 0.00003 0.00005 2.14864 A27 2.02762 -0.00000 -0.00002 0.00001 -0.00001 2.02760 A28 2.16469 0.00000 0.00005 -0.00004 0.00001 2.16470 A29 2.00507 -0.00000 -0.00000 -0.00000 -0.00001 2.00506 A30 2.11343 -0.00000 -0.00005 0.00005 -0.00000 2.11342 D1 0.00533 -0.00000 -0.00003 -0.00000 -0.00003 0.00530 D2 3.13231 -0.00000 -0.00001 0.00002 0.00001 3.13232 D3 -3.13835 0.00000 0.00001 -0.00001 0.00001 -3.13834 D4 -0.01136 0.00000 0.00003 0.00002 0.00005 -0.01131 D5 0.00414 -0.00000 -0.00002 0.00000 -0.00001 0.00413 D6 3.12757 0.00000 -0.00001 0.00004 0.00003 3.12759 D7 -3.13538 -0.00000 -0.00006 0.00001 -0.00005 -3.13544 D8 -0.01196 -0.00000 -0.00005 0.00004 -0.00001 -0.01197 D9 -0.00473 0.00000 0.00002 0.00002 0.00004 -0.00469 D10 3.10097 0.00000 0.00001 0.00007 0.00008 3.10105 D11 -3.13177 0.00000 0.00000 -0.00000 -0.00000 -3.13177 D12 -0.02608 0.00000 -0.00000 0.00005 0.00005 -0.02604 D13 -0.00514 0.00000 0.00004 -0.00004 0.00000 -0.00514 D14 3.10609 0.00000 0.00005 0.00003 0.00009 3.10618 D15 -3.11120 -0.00000 0.00005 -0.00009 -0.00004 -3.11124 D16 0.00004 0.00000 0.00006 -0.00002 0.00004 0.00008 D17 0.01479 -0.00000 -0.00009 0.00004 -0.00005 0.01474 D18 3.14118 0.00000 0.00007 -0.00001 0.00006 3.14124 D19 -3.09593 -0.00000 -0.00010 -0.00003 -0.00013 -3.09606 D20 0.03047 0.00000 0.00006 -0.00008 -0.00003 0.03044 D21 0.38694 0.00000 0.00010 -0.00000 0.00010 0.38704 D22 -2.74731 -0.00000 -0.00006 -0.00009 -0.00015 -2.74746 D23 -2.78697 0.00000 0.00011 0.00008 0.00019 -2.78678 D24 0.36197 -0.00000 -0.00005 -0.00001 -0.00006 0.36190 D25 -0.01458 0.00000 0.00008 -0.00002 0.00005 -0.01452 D26 -3.13844 0.00000 0.00007 -0.00006 0.00002 -3.13843 D27 3.14138 -0.00000 -0.00007 0.00002 -0.00005 3.14133 D28 0.01751 -0.00000 -0.00007 -0.00001 -0.00008 0.01743 D29 0.25254 -0.00000 0.00019 0.00000 0.00019 0.25273 D30 3.13185 -0.00000 -0.00021 -0.00003 -0.00025 3.13161 D31 -2.90348 0.00000 0.00034 -0.00005 0.00030 -2.90319 D32 -0.02416 -0.00000 -0.00006 -0.00008 -0.00015 -0.02431 D33 -3.10633 -0.00000 -0.00003 -0.00011 -0.00014 -3.10647 D34 0.05188 -0.00000 -0.00001 -0.00009 -0.00010 0.05178 D35 0.02788 0.00000 0.00013 -0.00002 0.00011 0.02799 D36 -3.09709 0.00000 0.00015 0.00000 0.00015 -3.09694 D37 3.13327 -0.00000 0.00013 0.00000 0.00013 3.13340 D38 -0.00838 0.00000 0.00017 0.00001 0.00018 -0.00820 D39 -0.02383 -0.00000 0.00011 -0.00002 0.00009 -0.02374 D40 3.11771 0.00000 0.00015 -0.00001 0.00014 3.11785 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000605 0.001800 YES RMS Displacement 0.000157 0.001200 YES Predicted change in Energy=-9.584315D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4028 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3839 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0857 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3898 -DE/DX = 0.0 ! ! R5 R(2,19) 1.0855 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4071 -DE/DX = 0.0 ! ! R7 R(3,18) 1.0849 -DE/DX = 0.0 ! ! R8 R(4,5) 1.426 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4619 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4107 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3824 -DE/DX = 0.0 ! ! R12 R(6,7) 1.084 -DE/DX = 0.0 ! ! R13 R(8,9) 1.303 -DE/DX = 0.0 ! ! R14 R(8,10) 1.3047 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3509 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0882 -DE/DX = 0.0 ! ! R17 R(12,13) 1.4675 -DE/DX = 0.0 ! ! R18 R(12,16) 1.0872 -DE/DX = 0.0 ! ! R19 R(13,14) 1.2179 -DE/DX = 0.0 ! ! R20 R(13,15) 1.1131 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0539 -DE/DX = 0.0 ! ! A2 A(2,1,20) 120.3787 -DE/DX = 0.0 ! ! A3 A(6,1,20) 119.5673 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.9894 -DE/DX = 0.0 ! ! A5 A(1,2,19) 120.2096 -DE/DX = 0.0 ! ! A6 A(3,2,19) 119.7958 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.341 -DE/DX = 0.0 ! ! A8 A(2,3,18) 119.3391 -DE/DX = 0.0 ! ! A9 A(4,3,18) 118.289 -DE/DX = 0.0 ! ! A10 A(3,4,5) 116.3018 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0505 -DE/DX = 0.0 ! ! A12 A(5,4,11) 122.6236 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6567 -DE/DX = 0.0 ! ! A14 A(4,5,8) 122.0547 -DE/DX = 0.0 ! ! A15 A(6,5,8) 116.2832 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.6513 -DE/DX = 0.0 ! ! A17 A(1,6,7) 121.3822 -DE/DX = 0.0 ! ! A18 A(5,6,7) 118.9585 -DE/DX = 0.0 ! ! A19 A(5,8,9) 128.5785 -DE/DX = 0.0 ! ! A20 A(5,8,10) 125.303 -DE/DX = 0.0 ! ! A21 A(9,8,10) 104.8214 -DE/DX = 0.0 ! ! A22 A(4,11,12) 126.215 -DE/DX = 0.0 ! ! A23 A(4,11,17) 116.5967 -DE/DX = 0.0 ! ! A24 A(12,11,17) 117.187 -DE/DX = 0.0 ! ! A25 A(11,12,13) 120.7141 -DE/DX = 0.0 ! ! A26 A(11,12,16) 123.1056 -DE/DX = 0.0 ! ! A27 A(13,12,16) 116.1739 -DE/DX = 0.0 ! ! A28 A(12,13,14) 124.0276 -DE/DX = 0.0 ! ! A29 A(12,13,15) 114.8821 -DE/DX = 0.0 ! ! A30 A(14,13,15) 121.0903 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.3052 -DE/DX = 0.0 ! ! D2 D(6,1,2,19) 179.4684 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) -179.8141 -DE/DX = 0.0 ! ! D4 D(20,1,2,19) -0.651 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2374 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.1964 -DE/DX = 0.0 ! ! D7 D(20,1,6,5) -179.6442 -DE/DX = 0.0 ! ! D8 D(20,1,6,7) -0.6852 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.2708 -DE/DX = 0.0 ! ! D10 D(1,2,3,18) 177.6723 -DE/DX = 0.0 ! ! D11 D(19,2,3,4) -179.4374 -DE/DX = 0.0 ! ! D12 D(19,2,3,18) -1.4943 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.2948 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 177.9659 -DE/DX = 0.0 ! ! D15 D(18,3,4,5) -178.2585 -DE/DX = 0.0 ! ! D16 D(18,3,4,11) 0.0022 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.8472 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 179.9766 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) -177.3835 -DE/DX = 0.0 ! ! D20 D(11,4,5,8) 1.7459 -DE/DX = 0.0 ! ! D21 D(3,4,11,12) 22.17 -DE/DX = 0.0 ! ! D22 D(3,4,11,17) -157.4094 -DE/DX = 0.0 ! ! D23 D(5,4,11,12) -159.6814 -DE/DX = 0.0 ! ! D24 D(5,4,11,17) 20.7392 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.8353 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.8196 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 179.9877 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 1.0034 -DE/DX = 0.0 ! ! D29 D(4,5,8,9) 14.4693 -DE/DX = 0.0 ! ! D30 D(4,5,8,10) 179.442 -DE/DX = 0.0 ! ! D31 D(6,5,8,9) -166.3572 -DE/DX = 0.0 ! ! D32 D(6,5,8,10) -1.3845 -DE/DX = 0.0 ! ! D33 D(4,11,12,13) -177.9796 -DE/DX = 0.0 ! ! D34 D(4,11,12,16) 2.9724 -DE/DX = 0.0 ! ! D35 D(17,11,12,13) 1.5976 -DE/DX = 0.0 ! ! D36 D(17,11,12,16) -177.4503 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) 179.5231 -DE/DX = 0.0 ! ! D38 D(11,12,13,15) -0.48 -DE/DX = 0.0 ! ! D39 D(16,12,13,14) -1.3655 -DE/DX = 0.0 ! ! D40 D(16,12,13,15) 178.6314 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077260 0.057887 -0.026023 2 6 0 0.043731 0.005560 1.375387 3 6 0 1.230441 -0.037706 2.097546 4 6 0 2.491653 -0.036911 1.473720 5 6 0 2.491518 0.004434 0.048321 6 6 0 1.291108 0.060097 -0.690655 7 1 0 1.341927 0.087054 -1.773135 8 7 0 3.663008 0.010133 -0.685628 9 8 0 4.871706 -0.272105 -0.289039 10 8 0 3.736694 0.036551 -1.987958 11 6 0 3.722827 -0.038627 2.262036 12 6 0 3.850617 -0.452239 3.541728 13 6 0 5.141229 -0.359699 4.234003 14 8 0 5.322320 -0.706278 5.387443 15 1 0 5.971574 0.059479 3.622690 16 1 0 3.030069 -0.880331 4.112159 17 1 0 4.617667 0.335822 1.768824 18 1 0 1.193129 -0.039595 3.181814 19 1 0 -0.906785 0.012398 1.899634 20 1 0 -0.845837 0.094905 -0.596309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402787 0.000000 3 C 2.418369 1.389845 0.000000 4 C 2.843855 2.450265 1.407059 0.000000 5 C 2.415993 2.784379 2.406535 1.425998 0.000000 6 C 1.383895 2.414011 2.790575 2.476942 1.410733 7 H 2.156996 3.406632 3.874295 3.446637 2.155478 8 N 3.646224 4.164970 3.696719 2.457045 1.382427 9 O 4.812981 5.114368 4.359994 2.971076 2.419832 10 O 4.152241 4.995100 4.793555 3.679503 2.387034 11 C 4.305192 3.784686 2.497808 1.461927 2.533477 12 C 5.217978 4.403975 3.020401 2.509170 3.776188 13 C 6.630685 5.855732 4.467929 3.839740 4.967242 14 O 7.576293 6.668344 5.292814 4.876264 6.084799 15 H 6.932247 6.339764 4.981350 4.091113 4.988981 16 H 5.169515 4.146437 2.829725 2.821809 4.193760 17 H 4.890196 4.602691 3.423578 2.178521 2.755079 18 H 3.397776 2.141573 1.084911 2.145636 3.392127 19 H 2.163000 1.085523 2.146954 3.425378 3.869868 20 H 1.085682 2.164925 3.403729 3.929534 3.400246 6 7 8 9 10 6 C 0.000000 7 H 1.084007 0.000000 8 N 2.372432 2.564373 0.000000 9 O 3.618334 3.845891 1.303032 0.000000 10 O 2.768473 2.404914 1.304681 2.066361 0.000000 11 C 3.826406 4.686905 2.948673 2.807565 4.250682 12 C 4.972589 5.901875 4.256703 3.968608 5.552416 13 C 6.265135 7.121797 5.150211 4.531912 6.390817 14 O 7.333572 8.230843 6.336304 5.710868 7.580406 15 H 6.364881 7.109804 4.888099 4.076921 6.039420 16 H 5.193786 6.198576 4.920599 4.809586 6.208979 17 H 4.146210 4.830925 2.653635 2.160767 3.870283 18 H 3.874990 4.958799 4.589104 5.062886 5.762123 19 H 3.397440 4.307146 5.250389 6.185644 6.056059 20 H 2.139310 2.484208 4.510527 5.737544 4.789539 11 12 13 14 15 11 C 0.000000 12 C 1.350932 0.000000 13 C 2.450226 1.467477 0.000000 14 O 3.573837 2.374260 1.217922 0.000000 15 H 2.630184 2.183316 1.113052 2.030336 0.000000 16 H 2.147402 1.087177 2.177820 2.628889 3.126543 17 H 1.088215 2.086288 2.614378 3.831046 2.312196 18 H 2.691721 2.713311 4.098422 4.728582 4.799763 19 H 4.644054 5.054229 6.493551 7.175169 7.091047 20 H 5.390794 6.283264 7.706072 8.630953 8.017375 16 17 18 19 20 16 H 0.000000 17 H 3.080701 0.000000 18 H 2.224124 3.723566 0.000000 19 H 4.603374 5.535457 2.460960 0.000000 20 H 6.176035 5.958337 4.295310 2.498050 0.000000 Stoichiometry C9H7NO3(3) Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.642563 -1.776552 -0.054200 2 6 0 -1.467297 -2.541061 -0.008529 3 6 0 -0.230764 -1.910572 0.063162 4 6 0 -0.100355 -0.509773 0.087079 5 6 0 -1.312589 0.238790 0.026964 6 6 0 -2.571639 -0.394619 -0.034307 7 1 0 -3.465220 0.217216 -0.081660 8 7 0 -1.322888 1.621084 0.043141 9 8 0 -0.329727 2.443318 -0.145152 10 8 0 -2.390863 2.367904 -0.019147 11 6 0 1.211833 0.123439 0.207234 12 6 0 2.400239 -0.436904 -0.106970 13 6 0 3.653729 0.296572 0.103422 14 8 0 4.757024 -0.152631 -0.150135 15 1 0 3.532431 1.320799 0.521909 16 1 0 2.492787 -1.431241 -0.536716 17 1 0 1.228346 1.140844 0.593011 18 1 0 0.669174 -2.512061 0.136333 19 1 0 -1.520371 -3.625265 -0.015302 20 1 0 -3.611958 -2.262522 -0.107223 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1956086 0.5113211 0.3595016 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 3-A. Alpha occ. eigenvalues -- -19.24477 -19.24109 -19.14515 -14.54133 -10.27870 Alpha occ. eigenvalues -- -10.27556 -10.24646 -10.23425 -10.23137 -10.22724 Alpha occ. eigenvalues -- -10.22693 -10.22513 -10.21420 -1.22857 -1.04306 Alpha occ. eigenvalues -- -1.03956 -0.91966 -0.84839 -0.83238 -0.77516 Alpha occ. eigenvalues -- -0.73623 -0.67372 -0.63330 -0.61972 -0.57834 Alpha occ. eigenvalues -- -0.57616 -0.54936 -0.53954 -0.52412 -0.49646 Alpha occ. eigenvalues -- -0.47987 -0.46830 -0.46201 -0.42473 -0.41646 Alpha occ. eigenvalues -- -0.41482 -0.40769 -0.39590 -0.38467 -0.38115 Alpha occ. eigenvalues -- -0.36177 -0.34934 -0.32656 -0.30788 -0.26809 Alpha occ. eigenvalues -- -0.25625 -0.21089 Alpha virt. eigenvalues -- -0.08511 -0.02633 -0.01070 0.05596 0.07071 Alpha virt. eigenvalues -- 0.09416 0.11944 0.12658 0.13302 0.13819 Alpha virt. eigenvalues -- 0.15224 0.16485 0.17015 0.18565 0.22948 Alpha virt. eigenvalues -- 0.25417 0.25870 0.27055 0.30276 0.32782 Alpha virt. eigenvalues -- 0.35283 0.37823 0.38738 0.44638 0.47363 Alpha virt. eigenvalues -- 0.48030 0.50305 0.50881 0.52682 0.54530 Alpha virt. eigenvalues -- 0.55096 0.55750 0.56187 0.56694 0.57721 Alpha virt. eigenvalues -- 0.58143 0.58661 0.60587 0.62229 0.64434 Alpha virt. eigenvalues -- 0.65729 0.67113 0.68337 0.68604 0.72391 Alpha virt. eigenvalues -- 0.75148 0.77679 0.79281 0.80199 0.80555 Alpha virt. eigenvalues -- 0.81350 0.81661 0.83662 0.85540 0.87370 Alpha virt. eigenvalues -- 0.88027 0.88954 0.90592 0.91254 0.92810 Alpha virt. eigenvalues -- 0.93710 0.95458 0.96975 0.98654 0.99173 Alpha virt. eigenvalues -- 1.01651 1.03336 1.05468 1.07667 1.08823 Alpha virt. eigenvalues -- 1.11404 1.13913 1.16852 1.18658 1.19650 Alpha virt. eigenvalues -- 1.22657 1.25452 1.27731 1.30485 1.33201 Alpha virt. eigenvalues -- 1.36066 1.38531 1.40371 1.42683 1.43418 Alpha virt. eigenvalues -- 1.45114 1.46891 1.47270 1.50273 1.54389 Alpha virt. eigenvalues -- 1.57139 1.59751 1.65177 1.67185 1.69664 Alpha virt. eigenvalues -- 1.73668 1.75232 1.76984 1.78547 1.79572 Alpha virt. eigenvalues -- 1.80747 1.81656 1.83367 1.83570 1.86866 Alpha virt. eigenvalues -- 1.90115 1.91251 1.93584 1.95300 1.95852 Alpha virt. eigenvalues -- 1.98038 2.00698 2.04261 2.06994 2.10694 Alpha virt. eigenvalues -- 2.11381 2.13459 2.19335 2.19820 2.20588 Alpha virt. eigenvalues -- 2.22517 2.24611 2.26678 2.29393 2.31175 Alpha virt. eigenvalues -- 2.32152 2.37964 2.41799 2.45457 2.48210 Alpha virt. eigenvalues -- 2.51811 2.55809 2.58877 2.60721 2.62632 Alpha virt. eigenvalues -- 2.65328 2.66248 2.70504 2.76362 2.79135 Alpha virt. eigenvalues -- 2.80311 2.88190 2.90057 2.93886 2.96949 Alpha virt. eigenvalues -- 3.02440 3.05630 3.26581 3.39338 3.59324 Alpha virt. eigenvalues -- 3.78561 3.87952 3.99461 4.04779 4.07131 Alpha virt. eigenvalues -- 4.09372 4.14162 4.19846 4.31220 4.35075 Alpha virt. eigenvalues -- 4.43416 4.71316 Beta occ. eigenvalues -- -19.22527 -19.22163 -19.14422 -14.53136 -10.28080 Beta occ. eigenvalues -- -10.27579 -10.24408 -10.23483 -10.22909 -10.22833 Beta occ. eigenvalues -- -10.22813 -10.22283 -10.21287 -1.19416 -1.03788 Beta occ. eigenvalues -- -0.99758 -0.91303 -0.83709 -0.83015 -0.77285 Beta occ. eigenvalues -- -0.72323 -0.67211 -0.62864 -0.60505 -0.57680 Beta occ. eigenvalues -- -0.55645 -0.52368 -0.51771 -0.50406 -0.48833 Beta occ. eigenvalues -- -0.47686 -0.46636 -0.45909 -0.42356 -0.41359 Beta occ. eigenvalues -- -0.40430 -0.39104 -0.39025 -0.38350 -0.33058 Beta occ. eigenvalues -- -0.31780 -0.30745 -0.29253 -0.26174 -0.25489 Beta virt. eigenvalues -- -0.18574 -0.11856 -0.07637 -0.01442 0.00140 Beta virt. eigenvalues -- 0.05998 0.07306 0.09666 0.12551 0.13333 Beta virt. eigenvalues -- 0.13894 0.14570 0.15841 0.17229 0.17573 Beta virt. eigenvalues -- 0.19340 0.23123 0.25880 0.26272 0.27493 Beta virt. eigenvalues -- 0.30460 0.33195 0.35581 0.38138 0.38954 Beta virt. eigenvalues -- 0.45170 0.47602 0.48321 0.50495 0.50978 Beta virt. eigenvalues -- 0.52821 0.54763 0.55307 0.56160 0.56353 Beta virt. eigenvalues -- 0.57230 0.57885 0.58319 0.58836 0.61158 Beta virt. eigenvalues -- 0.62096 0.64634 0.66128 0.67725 0.68648 Beta virt. eigenvalues -- 0.69444 0.73918 0.75969 0.78242 0.80029 Beta virt. eigenvalues -- 0.80368 0.80779 0.81828 0.82118 0.83854 Beta virt. eigenvalues -- 0.85961 0.87890 0.88471 0.90699 0.91270 Beta virt. eigenvalues -- 0.92791 0.93956 0.95014 0.96237 0.97865 Beta virt. eigenvalues -- 0.99187 0.99583 1.02241 1.03862 1.05940 Beta virt. eigenvalues -- 1.08457 1.09303 1.11640 1.14320 1.18562 Beta virt. eigenvalues -- 1.18918 1.20307 1.23297 1.25943 1.28617 Beta virt. eigenvalues -- 1.31481 1.33632 1.37027 1.39338 1.40684 Beta virt. eigenvalues -- 1.43307 1.43955 1.45676 1.47243 1.47741 Beta virt. eigenvalues -- 1.50605 1.55030 1.57435 1.60124 1.66063 Beta virt. eigenvalues -- 1.69237 1.70756 1.73981 1.75663 1.77438 Beta virt. eigenvalues -- 1.79400 1.80611 1.82706 1.83963 1.84451 Beta virt. eigenvalues -- 1.85526 1.88046 1.90651 1.93303 1.94459 Beta virt. eigenvalues -- 1.95631 1.96010 1.98639 2.01049 2.04596 Beta virt. eigenvalues -- 2.07264 2.11063 2.11942 2.13990 2.19814 Beta virt. eigenvalues -- 2.20165 2.20999 2.24609 2.25955 2.27413 Beta virt. eigenvalues -- 2.30104 2.32415 2.32649 2.39253 2.42200 Beta virt. eigenvalues -- 2.47163 2.48907 2.52384 2.56282 2.59107 Beta virt. eigenvalues -- 2.61804 2.63279 2.65663 2.66647 2.70777 Beta virt. eigenvalues -- 2.76920 2.79489 2.81177 2.89520 2.90916 Beta virt. eigenvalues -- 2.94169 2.97603 3.02678 3.05937 3.27020 Beta virt. eigenvalues -- 3.39470 3.62009 3.81048 3.88152 4.00896 Beta virt. eigenvalues -- 4.04957 4.07294 4.09552 4.14554 4.19753 Beta virt. eigenvalues -- 4.31385 4.35140 4.43572 4.71460 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.858135 0.516080 -0.020066 -0.035088 -0.001154 0.517143 2 C 0.516080 4.898978 0.505516 -0.018473 -0.049416 -0.026501 3 C -0.020066 0.505516 5.002541 0.511931 -0.002038 -0.057739 4 C -0.035088 -0.018473 0.511931 4.797453 0.431941 -0.046697 5 C -0.001154 -0.049416 -0.002038 0.431941 4.867072 0.422219 6 C 0.517143 -0.026501 -0.057739 -0.046697 0.422219 5.091148 7 H -0.034445 0.004232 0.000311 0.004435 -0.034999 0.354468 8 N 0.004793 -0.000187 0.007006 -0.041090 0.198486 -0.067016 9 O -0.000032 0.000001 -0.000114 -0.013044 -0.035975 0.006044 10 O 0.000572 -0.000000 -0.000058 0.003153 -0.054552 0.000549 11 C -0.000507 0.008558 -0.078751 0.357945 -0.051159 0.010178 12 C 0.000027 0.000173 -0.011338 -0.013618 0.004738 -0.000169 13 C 0.000000 -0.000003 0.000345 0.001806 -0.000114 0.000001 14 O -0.000000 0.000000 0.000004 -0.000116 0.000000 0.000000 15 H 0.000000 0.000000 0.000022 0.000211 -0.000026 -0.000000 16 H -0.000004 0.000123 0.003259 -0.008618 -0.000148 0.000000 17 H 0.000011 -0.000134 0.005196 -0.031129 -0.011912 -0.000266 18 H 0.004706 -0.042434 0.356417 -0.037345 0.005611 0.000399 19 H -0.040075 0.361830 -0.036537 0.003429 0.000751 0.004387 20 H 0.361854 -0.038919 0.004256 0.000901 0.003178 -0.037446 7 8 9 10 11 12 1 C -0.034445 0.004793 -0.000032 0.000572 -0.000507 0.000027 2 C 0.004232 -0.000187 0.000001 -0.000000 0.008558 0.000173 3 C 0.000311 0.007006 -0.000114 -0.000058 -0.078751 -0.011338 4 C 0.004435 -0.041090 -0.013044 0.003153 0.357945 -0.013618 5 C -0.034999 0.198486 -0.035975 -0.054552 -0.051159 0.004738 6 C 0.354468 -0.067016 0.006044 0.000549 0.010178 -0.000169 7 H 0.530817 -0.013351 0.000169 0.013467 -0.000090 0.000001 8 N -0.013351 6.465903 0.136700 0.156856 -0.021738 0.000207 9 O 0.000169 0.136700 8.236796 -0.049058 -0.000610 0.000418 10 O 0.013467 0.156856 -0.049058 8.217555 0.000120 0.000002 11 C -0.000090 -0.021738 -0.000610 0.000120 5.184630 0.437438 12 C 0.000001 0.000207 0.000418 0.000002 0.437438 5.308253 13 C 0.000000 -0.000002 -0.000021 -0.000000 0.014967 0.321406 14 O 0.000000 -0.000000 -0.000000 -0.000000 0.003912 -0.058728 15 H 0.000000 0.000011 -0.000030 0.000000 0.013058 -0.132254 16 H 0.000000 -0.000002 -0.000005 0.000000 -0.044777 0.347727 17 H -0.000003 0.000397 0.013487 0.000123 0.345484 -0.056396 18 H 0.000012 -0.000070 0.000000 0.000000 -0.013161 0.007222 19 H -0.000151 0.000003 -0.000000 0.000000 -0.000176 0.000001 20 H -0.004739 -0.000096 0.000000 -0.000001 0.000009 -0.000000 13 14 15 16 17 18 1 C 0.000000 -0.000000 0.000000 -0.000004 0.000011 0.004706 2 C -0.000003 0.000000 0.000000 0.000123 -0.000134 -0.042434 3 C 0.000345 0.000004 0.000022 0.003259 0.005196 0.356417 4 C 0.001806 -0.000116 0.000211 -0.008618 -0.031129 -0.037345 5 C -0.000114 0.000000 -0.000026 -0.000148 -0.011912 0.005611 6 C 0.000001 0.000000 -0.000000 0.000000 -0.000266 0.000399 7 H 0.000000 0.000000 0.000000 0.000000 -0.000003 0.000012 8 N -0.000002 -0.000000 0.000011 -0.000002 0.000397 -0.000070 9 O -0.000021 -0.000000 -0.000030 -0.000005 0.013487 0.000000 10 O -0.000000 -0.000000 0.000000 0.000000 0.000123 0.000000 11 C 0.014967 0.003912 0.013058 -0.044777 0.345484 -0.013161 12 C 0.321406 -0.058728 -0.132254 0.347727 -0.056396 0.007222 13 C 4.575666 0.532502 0.353077 -0.028999 -0.004575 0.000013 14 O 0.532502 7.990015 -0.054094 0.001879 0.000116 -0.000004 15 H 0.353077 -0.054094 0.695422 0.005438 0.010802 0.000006 16 H -0.028999 0.001879 0.005438 0.560729 0.005132 0.003434 17 H -0.004575 0.000116 0.010802 0.005132 0.542898 0.000044 18 H 0.000013 -0.000004 0.000006 0.003434 0.000044 0.565442 19 H 0.000000 0.000000 0.000000 0.000004 0.000002 -0.005169 20 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000170 19 20 1 C -0.040075 0.361854 2 C 0.361830 -0.038919 3 C -0.036537 0.004256 4 C 0.003429 0.000901 5 C 0.000751 0.003178 6 C 0.004387 -0.037446 7 H -0.000151 -0.004739 8 N 0.000003 -0.000096 9 O -0.000000 0.000000 10 O 0.000000 -0.000001 11 C -0.000176 0.000009 12 C 0.000001 -0.000000 13 C 0.000000 -0.000000 14 O 0.000000 -0.000000 15 H 0.000000 0.000000 16 H 0.000004 -0.000000 17 H 0.000002 -0.000000 18 H -0.005169 -0.000170 19 H 0.564988 -0.004645 20 H -0.004645 0.561010 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.097274 -0.002075 -0.000032 0.000769 0.000037 -0.004394 2 C -0.002075 0.194251 0.003198 -0.007829 0.001206 -0.007517 3 C -0.000032 0.003198 -0.105583 -0.001930 -0.000157 0.000730 4 C 0.000769 -0.007829 -0.001930 0.200157 0.000498 0.002805 5 C 0.000037 0.001206 -0.000157 0.000498 -0.178591 0.005716 6 C -0.004394 -0.007517 0.000730 0.002805 0.005716 0.200323 7 H 0.000552 -0.000021 0.000019 -0.000101 0.001277 -0.001248 8 N -0.000065 0.000146 -0.000095 -0.010880 0.009873 -0.012297 9 O -0.000004 -0.000001 0.000041 0.001968 0.001928 -0.000117 10 O 0.000119 -0.000005 0.000004 0.000223 0.005274 -0.000863 11 C -0.000046 0.000014 0.002375 0.002561 0.002836 -0.000482 12 C -0.000002 0.000052 0.000266 -0.004454 0.000076 -0.000023 13 C -0.000000 -0.000000 -0.000011 -0.000080 0.000002 0.000000 14 O 0.000000 -0.000000 0.000000 0.000001 0.000000 0.000000 15 H 0.000000 -0.000000 -0.000000 0.000007 -0.000000 0.000000 16 H 0.000000 -0.000014 -0.000132 0.000213 0.000004 0.000002 17 H -0.000002 -0.000002 -0.000024 0.000798 0.000792 -0.000030 18 H -0.000018 -0.000501 0.000788 -0.000294 -0.000059 0.000017 19 H 0.000112 -0.000092 0.000170 0.000042 -0.000038 -0.000010 20 H 0.000168 -0.000415 -0.000012 -0.000013 0.000029 0.000129 7 8 9 10 11 12 1 C 0.000552 -0.000065 -0.000004 0.000119 -0.000046 -0.000002 2 C -0.000021 0.000146 -0.000001 -0.000005 0.000014 0.000052 3 C 0.000019 -0.000095 0.000041 0.000004 0.002375 0.000266 4 C -0.000101 -0.010880 0.001968 0.000223 0.002561 -0.004454 5 C 0.001277 0.009873 0.001928 0.005274 0.002836 0.000076 6 C -0.001248 -0.012297 -0.000117 -0.000863 -0.000482 -0.000023 7 H -0.009728 0.000284 0.000041 0.000597 -0.000010 -0.000000 8 N 0.000284 0.576694 -0.095491 -0.103783 0.000757 0.000050 9 O 0.000041 -0.095491 0.837991 -0.051019 -0.004676 0.000227 10 O 0.000597 -0.103783 -0.051019 0.845922 -0.000055 0.000001 11 C -0.000010 0.000757 -0.004676 -0.000055 -0.057574 -0.007859 12 C -0.000000 0.000050 0.000227 0.000001 -0.007859 0.112817 13 C 0.000000 0.000001 -0.000013 -0.000000 -0.000127 0.004187 14 O 0.000000 -0.000000 0.000000 0.000000 0.000033 -0.002038 15 H 0.000000 -0.000000 -0.000018 -0.000000 0.000433 -0.000522 16 H 0.000000 -0.000001 -0.000004 -0.000000 0.000797 -0.000907 17 H -0.000001 -0.000713 -0.000582 0.000066 0.003872 -0.001033 18 H 0.000000 -0.000000 -0.000001 0.000000 -0.000081 0.000091 19 H 0.000005 -0.000000 -0.000000 0.000000 -0.000002 -0.000000 20 H -0.000041 -0.000002 0.000000 -0.000002 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000000 0.000000 0.000000 0.000000 -0.000002 -0.000018 2 C -0.000000 -0.000000 -0.000000 -0.000014 -0.000002 -0.000501 3 C -0.000011 0.000000 -0.000000 -0.000132 -0.000024 0.000788 4 C -0.000080 0.000001 0.000007 0.000213 0.000798 -0.000294 5 C 0.000002 0.000000 -0.000000 0.000004 0.000792 -0.000059 6 C 0.000000 0.000000 0.000000 0.000002 -0.000030 0.000017 7 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 8 N 0.000001 -0.000000 -0.000000 -0.000001 -0.000713 -0.000000 9 O -0.000013 0.000000 -0.000018 -0.000004 -0.000582 -0.000001 10 O -0.000000 0.000000 -0.000000 -0.000000 0.000066 0.000000 11 C -0.000127 0.000033 0.000433 0.000797 0.003872 -0.000081 12 C 0.004187 -0.002038 -0.000522 -0.000907 -0.001033 0.000091 13 C -0.015314 -0.004580 0.000960 0.000168 0.000299 0.000011 14 O -0.004580 0.042787 0.000135 0.000059 -0.000000 -0.000000 15 H 0.000960 0.000135 -0.000813 -0.000006 -0.000127 0.000000 16 H 0.000168 0.000059 -0.000006 -0.003473 -0.000097 0.000051 17 H 0.000299 -0.000000 -0.000127 -0.000097 -0.003698 -0.000000 18 H 0.000011 -0.000000 0.000000 0.000051 -0.000000 0.003777 19 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000069 20 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000001 19 20 1 C 0.000112 0.000168 2 C -0.000092 -0.000415 3 C 0.000170 -0.000012 4 C 0.000042 -0.000013 5 C -0.000038 0.000029 6 C -0.000010 0.000129 7 H 0.000005 -0.000041 8 N -0.000000 -0.000002 9 O -0.000000 0.000000 10 O 0.000000 -0.000002 11 C -0.000002 0.000000 12 C -0.000000 0.000000 13 C 0.000000 0.000000 14 O 0.000000 -0.000000 15 H 0.000000 -0.000000 16 H 0.000000 -0.000000 17 H -0.000000 0.000000 18 H 0.000069 -0.000001 19 H -0.008557 0.000023 20 H 0.000023 0.004123 Mulliken charges and spin densities: 1 2 1 C -0.131951 -0.102155 2 C -0.119422 0.180395 3 C -0.190164 -0.100383 4 C 0.132013 0.184461 5 C 0.307497 -0.149295 6 C -0.170700 0.182742 7 H 0.179864 -0.008375 8 N 0.173187 0.364477 9 O -0.294726 0.690271 10 O -0.288727 0.696478 11 C -0.165329 -0.057232 12 C -0.155109 0.100928 13 C 0.233931 -0.014496 14 O -0.415486 0.036397 15 H 0.108358 0.000048 16 H 0.154826 -0.003338 17 H 0.180725 -0.000482 18 H 0.155048 0.003848 19 H 0.151357 -0.008275 20 H 0.154807 0.003988 Sum of Mulliken charges = -0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.022856 -0.098167 2 C 0.031935 0.172119 3 C -0.035115 -0.096536 4 C 0.132013 0.184461 5 C 0.307497 -0.149295 6 C 0.009164 0.174366 8 N 0.173187 0.364477 9 O -0.294726 0.690271 10 O -0.288727 0.696478 11 C 0.015396 -0.057715 12 C -0.000283 0.097590 13 C 0.342289 -0.014448 14 O -0.415486 0.036397 Electronic spatial extent (au): = 2830.3989 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8503 Y= -3.2441 Z= 0.6391 Tot= 5.0752 Quadrupole moment (field-independent basis, Debye-Ang): XX= -88.8387 YY= -72.4602 ZZ= -74.5875 XY= 8.2275 XZ= 1.9935 YZ= 1.2318 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.2099 YY= 6.1686 ZZ= 4.0413 XY= 8.2275 XZ= 1.9935 YZ= 1.2318 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -143.5649 YYY= -22.5953 ZZZ= -1.3115 XYY= 7.8947 XXY= 0.2626 XXZ= 6.5042 XZZ= 5.8280 YZZ= 11.2781 YYZ= 0.1552 XYZ= 0.6514 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3001.5317 YYYY= -1045.9107 ZZZZ= -78.2943 XXXY= 73.5099 XXXZ= 38.3551 YYYX= 27.8916 YYYZ= 1.5485 ZZZX= -3.0505 ZZZY= -0.6441 XXYY= -562.4798 XXZZ= -418.4185 YYZZ= -199.3444 XXYZ= 3.5758 YYXZ= 0.7141 ZZXY= -15.7534 N-N= 7.137502656580D+02 E-N=-2.889678969516D+03 KE= 6.217046893660D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.01285 -7.22247 -2.57716 -2.40916 2 C(13) 0.02012 11.30668 4.03450 3.77150 3 C(13) -0.01504 -8.45670 -3.01756 -2.82085 4 C(13) 0.02123 11.93152 4.25746 3.97993 5 C(13) -0.02905 -16.32882 -5.82653 -5.44671 6 C(13) 0.02566 14.42412 5.14688 4.81137 7 H(1) -0.00187 -4.17232 -1.48879 -1.39174 8 N(14) 0.06588 10.64321 3.79776 3.55019 9 O(17) 0.09130 -27.67224 -9.87414 -9.23047 10 O(17) 0.09161 -27.76741 -9.90810 -9.26221 11 C(13) -0.00434 -2.43931 -0.87041 -0.81367 12 C(13) 0.01241 6.97312 2.48818 2.32598 13 C(13) -0.00380 -2.13472 -0.76172 -0.71206 14 O(17) 0.00458 -1.38726 -0.49501 -0.46274 15 H(1) -0.00001 -0.02506 -0.00894 -0.00836 16 H(1) -0.00083 -1.85788 -0.66294 -0.61972 17 H(1) 0.00307 6.85181 2.44489 2.28552 18 H(1) 0.00122 2.72026 0.97066 0.90738 19 H(1) -0.00262 -5.84502 -2.08565 -1.94969 20 H(1) 0.00126 2.81365 1.00398 0.93853 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.036174 0.052812 -0.088986 2 Atom -0.092802 -0.080407 0.173209 3 Atom 0.037563 0.045656 -0.083219 4 Atom -0.088988 -0.077562 0.166550 5 Atom 0.047921 0.091678 -0.139599 6 Atom -0.088557 -0.064955 0.153512 7 Atom 0.005768 0.007719 -0.013487 8 Atom -0.549908 -0.574201 1.124108 9 Atom 0.770287 -0.595602 -0.174685 10 Atom 0.469250 -0.442623 -0.026627 11 Atom 0.024894 0.039118 -0.064012 12 Atom -0.042504 -0.027804 0.070308 13 Atom 0.011784 0.001225 -0.013009 14 Atom -0.067259 -0.029148 0.096408 15 Atom 0.004794 -0.001658 -0.003136 16 Atom -0.004352 0.006572 -0.002220 17 Atom 0.013420 0.000376 -0.013796 18 Atom -0.000825 0.004803 -0.003979 19 Atom -0.012531 0.014409 -0.001877 20 Atom -0.002451 0.006415 -0.003964 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001553 0.005863 0.003750 2 Atom 0.000383 -0.010418 -0.004209 3 Atom 0.002792 0.007180 -0.000808 4 Atom -0.004994 -0.018185 0.000027 5 Atom -0.000353 0.006167 -0.010141 6 Atom 0.001961 -0.027277 -0.006405 7 Atom 0.003157 0.001053 0.000214 8 Atom 0.005526 0.096012 0.112378 9 Atom -1.494344 0.381467 -0.141252 10 Atom 1.511149 -0.495992 -0.369848 11 Atom -0.013691 -0.003912 0.026265 12 Atom -0.012218 0.017474 -0.050748 13 Atom -0.001271 -0.002325 0.004464 14 Atom -0.002249 0.000845 -0.083002 15 Atom -0.000429 0.001266 0.000469 16 Atom -0.003331 -0.000100 0.002788 17 Atom -0.017145 0.009830 -0.004677 18 Atom 0.002863 0.000204 -0.000004 19 Atom 0.001530 -0.000509 0.000157 20 Atom -0.001130 -0.000014 0.000052 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0894 -11.992 -4.279 -4.000 -0.0470 -0.0268 0.9985 1 C(13) Bbb 0.0363 4.876 1.740 1.626 0.9954 0.0826 0.0490 Bcc 0.0530 7.116 2.539 2.374 -0.0838 0.9962 0.0228 Baa -0.0932 -12.508 -4.463 -4.172 0.9991 -0.0171 0.0388 2 C(13) Bbb -0.0805 -10.799 -3.853 -3.602 0.0165 0.9997 0.0173 Bcc 0.1737 23.307 8.317 7.774 -0.0391 -0.0166 0.9991 Baa -0.0837 -11.225 -4.005 -3.744 -0.0593 0.0075 0.9982 3 C(13) Bbb 0.0371 4.980 1.777 1.661 0.9505 -0.3050 0.0588 Bcc 0.0465 6.245 2.228 2.083 0.3049 0.9523 0.0109 Baa -0.0920 -12.345 -4.405 -4.118 0.9430 0.3262 0.0663 4 C(13) Bbb -0.0758 -10.178 -3.632 -3.395 -0.3253 0.9453 -0.0245 Bcc 0.1678 22.522 8.037 7.513 -0.0707 0.0015 0.9975 Baa -0.1402 -18.819 -6.715 -6.277 -0.0326 0.0436 0.9985 5 C(13) Bbb 0.0481 6.456 2.304 2.154 0.9994 0.0156 0.0320 Bcc 0.0921 12.363 4.411 4.124 -0.0141 0.9989 -0.0441 Baa -0.0917 -12.299 -4.388 -4.102 0.9929 -0.0467 0.1093 6 C(13) Bbb -0.0651 -8.735 -3.117 -2.914 0.0432 0.9985 0.0346 Bcc 0.1567 21.033 7.505 7.016 -0.1107 -0.0297 0.9934 Baa -0.0135 -7.227 -2.579 -2.411 -0.0541 -0.0020 0.9985 7 H(1) Bbb 0.0035 1.852 0.661 0.618 0.8010 -0.5972 0.0422 Bcc 0.0101 5.375 1.918 1.793 0.5962 0.8021 0.0339 Baa -0.5816 -22.432 -8.004 -7.483 0.0303 0.9973 -0.0674 8 N(14) Bbb -0.5554 -21.419 -7.643 -7.145 0.9979 -0.0340 -0.0548 Bcc 1.1370 43.851 15.647 14.627 0.0569 0.0656 0.9962 Baa -1.5614 112.979 40.314 37.686 0.5460 0.8353 -0.0651 9 O(17) Bbb -0.2486 17.989 6.419 6.000 -0.1299 0.1612 0.9783 Bcc 1.8100 -130.968 -46.733 -43.686 0.8277 -0.5257 0.1965 Baa -1.5651 113.251 40.411 37.776 -0.5962 0.8029 0.0008 10 O(17) Bbb -0.2361 17.081 6.095 5.698 0.2579 0.1905 0.9472 Bcc 1.8012 -130.332 -46.506 -43.474 0.7603 0.5649 -0.3206 Baa -0.0703 -9.436 -3.367 -3.148 0.0065 -0.2326 0.9726 11 C(13) Bbb 0.0176 2.364 0.844 0.789 0.8902 0.4444 0.1003 Bcc 0.0527 7.072 2.523 2.359 -0.4555 0.8651 0.2100 Baa -0.0522 -7.011 -2.502 -2.338 0.5482 0.7975 0.2521 12 C(13) Bbb -0.0428 -5.738 -2.047 -1.914 0.8228 -0.4601 -0.3337 Bcc 0.0950 12.748 4.549 4.252 0.1501 -0.3903 0.9084 Baa -0.0144 -1.936 -0.691 -0.646 0.0722 -0.2681 0.9607 13 C(13) Bbb 0.0022 0.289 0.103 0.096 0.1861 0.9499 0.2511 Bcc 0.0123 1.647 0.588 0.549 0.9799 -0.1606 -0.1185 Baa -0.0711 5.147 1.837 1.717 0.3905 0.8257 0.4071 14 O(17) Bbb -0.0666 4.818 1.719 1.607 0.9206 -0.3461 -0.1810 Bcc 0.1377 -9.965 -3.556 -3.324 0.0086 -0.4454 0.8953 Baa -0.0035 -1.861 -0.664 -0.621 -0.1592 -0.2801 0.9467 15 H(1) Bbb -0.0015 -0.812 -0.290 -0.271 0.0080 0.9585 0.2849 Bcc 0.0050 2.673 0.954 0.892 0.9872 -0.0529 0.1504 Baa -0.0054 -2.908 -1.038 -0.970 0.9199 0.3104 -0.2395 16 H(1) Bbb -0.0028 -1.475 -0.526 -0.492 0.3022 -0.1722 0.9376 Bcc 0.0082 4.383 1.564 1.462 -0.2498 0.9349 0.2522 Baa -0.0171 -9.102 -3.248 -3.036 -0.3567 -0.1016 0.9287 17 H(1) Bbb -0.0110 -5.843 -2.085 -1.949 0.4768 0.8351 0.2745 Bcc 0.0280 14.945 5.333 4.985 0.8034 -0.5407 0.2494 Baa -0.0040 -2.133 -0.761 -0.711 -0.0912 0.0302 0.9954 18 H(1) Bbb -0.0020 -1.071 -0.382 -0.357 0.9176 -0.3857 0.0957 Bcc 0.0060 3.204 1.143 1.069 0.3868 0.9221 0.0075 Baa -0.0126 -6.746 -2.407 -2.250 0.9972 -0.0567 0.0480 19 H(1) Bbb -0.0019 -0.989 -0.353 -0.330 -0.0484 -0.0051 0.9988 Bcc 0.0145 7.734 2.760 2.580 0.0564 0.9984 0.0078 Baa -0.0040 -2.115 -0.755 -0.706 0.0062 -0.0043 1.0000 20 H(1) Bbb -0.0026 -1.383 -0.494 -0.461 0.9922 0.1245 -0.0056 Bcc 0.0066 3.498 1.248 1.167 -0.1245 0.9922 0.0051 --------------------------------------------------------------------------------- B after Tr= 0.044715 0.024335 -0.050267 Rot= 0.999952 -0.007521 0.005785 -0.002635 Ang= -1.13 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 H,6,B6,5,A5,4,D4,0 N,5,B7,4,A6,3,D5,0 O,8,B8,5,A7,4,D6,0 O,8,B9,5,A8,4,D7,0 C,4,B10,3,A9,2,D8,0 C,11,B11,4,A10,3,D9,0 C,12,B12,11,A11,4,D10,0 O,13,B13,12,A12,11,D11,0 H,13,B14,12,A13,11,D12,0 H,12,B15,11,A14,4,D13,0 H,11,B16,4,A15,3,D14,0 H,3,B17,2,A16,1,D15,0 H,2,B18,1,A17,6,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.4027869 B2=1.38984458 B3=1.40705931 B4=1.42599846 B5=1.41073321 B6=1.08400715 B7=1.38242671 B8=1.30303164 B9=1.30468124 B10=1.46192741 B11=1.35093223 B12=1.46747669 B13=1.2179224 B14=1.11305224 B15=1.08717653 B16=1.0882145 B17=1.08491097 B18=1.08552338 B19=1.08568206 A1=119.98939179 A2=122.34096296 A3=116.301784 A4=121.65672356 A5=118.95849522 A6=122.05472771 A7=128.57851175 A8=125.30301927 A9=121.05054209 A10=126.2150295 A11=120.71409301 A12=124.02757803 A13=114.88207607 A14=123.10563088 A15=116.59674366 A16=119.33914621 A17=120.20957177 A18=120.37868416 D1=-0.27077695 D2=-0.29476312 D3=0.84722065 D4=-179.819558 D5=179.97662372 D6=14.46927798 D7=179.4420207 D8=177.96591374 D9=22.17001666 D10=-177.97962132 D11=179.52313015 D12=-0.47997736 D13=2.97240876 D14=-157.40943543 D15=177.6722924 D16=179.46837745 D17=-179.8141407 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-32\FOpt\UB3LYP\6-31G(d)\C9H7N1O3(3)\PLAMPKIN\03-Apr -2024\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C9H7O3N - anti anti - C1\\0,3\C,0.0772601814,0.0578869694,-0.0260230027\C,0.043730553 3,0.0055602475,1.3753865584\C,1.2304409782,-0.0377060959,2.0975460555\ C,2.4916533102,-0.0369105621,1.4737201913\C,2.4915176864,0.0044342385, 0.0483212269\C,1.2911077149,0.0600969837,-0.6906549317\H,1.341926689,0 .0870535825,-1.7731346202\N,3.6630083247,0.010132687,-0.6856275572\O,4 .8717064259,-0.2721051559,-0.2890394052\O,3.7366939595,0.0365512384,-1 .9879584031\C,3.7228265065,-0.0386271454,2.2620357129\C,3.8506167839,- 0.4522387403,3.5417282496\C,5.1412289369,-0.3596986581,4.2340030765\O, 5.3223199013,-0.7062776031,5.3874431796\H,5.9715735426,0.0594790749,3. 6226904229\H,3.0300689954,-0.8803308282,4.112159044\H,4.6176674926,0.3 358223831,1.7688238287\H,1.1931290178,-0.0395946553,3.1818135773\H,-0. 9067847121,0.0123979036,1.89963363\H,-0.8458370769,0.0949047723,-0.596 3094834\\Version=ES64L-G16RevC.01\State=3-A\HF=-627.3814272\S2=2.03072 6\S2-1=0.\S2A=2.000535\RMSD=7.680e-09\RMSF=8.573e-06\Dipole=-1.8643762 ,0.395038,-0.5957615\Quadrupole=6.861049,2.6540399,-9.5150889,1.532908 ,-2.5199964,1.8069103\PG=C01 [X(C9H7N1O3)]\\@ The archive entry for this job was punched. I CLAIM NOT TO HAVE CONTROLLED EVENTS, BUT CONFESS PLAINLY THAT EVENTS HAVE CONTROLLED ME. A. LINCOLN Job cpu time: 0 days 1 hours 28 minutes 0.5 seconds. Elapsed time: 0 days 0 hours 3 minutes 46.0 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 3 17:10:13 2024. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/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=2,140=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/305136.kestrel.chem.wisc.edu/Gau-3253.chk" ------------------------ C9H7O3N - anti anti - C1 ------------------------ Charge = 0 Multiplicity = 3 Redundant internal coordinates found in file. (old form). C,0,0.0772601814,0.0578869694,-0.0260230027 C,0,0.0437305533,0.0055602475,1.3753865584 C,0,1.2304409782,-0.0377060959,2.0975460555 C,0,2.4916533102,-0.0369105621,1.4737201913 C,0,2.4915176864,0.0044342385,0.0483212269 C,0,1.2911077149,0.0600969837,-0.6906549317 H,0,1.341926689,0.0870535825,-1.7731346202 N,0,3.6630083247,0.010132687,-0.6856275572 O,0,4.8717064259,-0.2721051559,-0.2890394052 O,0,3.7366939595,0.0365512384,-1.9879584031 C,0,3.7228265065,-0.0386271454,2.2620357129 C,0,3.8506167839,-0.4522387403,3.5417282496 C,0,5.1412289369,-0.3596986581,4.2340030765 O,0,5.3223199013,-0.7062776031,5.3874431796 H,0,5.9715735426,0.0594790749,3.6226904229 H,0,3.0300689954,-0.8803308282,4.112159044 H,0,4.6176674926,0.3358223831,1.7688238287 H,0,1.1931290178,-0.0395946553,3.1818135773 H,0,-0.9067847121,0.0123979036,1.89963363 H,0,-0.8458370769,0.0949047723,-0.5963094834 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4028 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3839 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.0857 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3898 calculate D2E/DX2 analytically ! ! R5 R(2,19) 1.0855 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4071 calculate D2E/DX2 analytically ! ! R7 R(3,18) 1.0849 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.426 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4619 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4107 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.3824 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.084 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.303 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.3047 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.3509 calculate D2E/DX2 analytically ! ! R16 R(11,17) 1.0882 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.4675 calculate D2E/DX2 analytically ! ! R18 R(12,16) 1.0872 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.2179 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.1131 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.0539 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 120.3787 calculate D2E/DX2 analytically ! ! A3 A(6,1,20) 119.5673 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.9894 calculate D2E/DX2 analytically ! ! A5 A(1,2,19) 120.2096 calculate D2E/DX2 analytically ! ! A6 A(3,2,19) 119.7958 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 122.341 calculate D2E/DX2 analytically ! ! A8 A(2,3,18) 119.3391 calculate D2E/DX2 analytically ! ! A9 A(4,3,18) 118.289 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 116.3018 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.0505 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 122.6236 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6567 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 122.0547 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 116.2832 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.6513 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 121.3822 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 118.9585 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 128.5785 calculate D2E/DX2 analytically ! ! A20 A(5,8,10) 125.303 calculate D2E/DX2 analytically ! ! A21 A(9,8,10) 104.8214 calculate D2E/DX2 analytically ! ! A22 A(4,11,12) 126.215 calculate D2E/DX2 analytically ! ! A23 A(4,11,17) 116.5967 calculate D2E/DX2 analytically ! ! A24 A(12,11,17) 117.187 calculate D2E/DX2 analytically ! ! A25 A(11,12,13) 120.7141 calculate D2E/DX2 analytically ! ! A26 A(11,12,16) 123.1056 calculate D2E/DX2 analytically ! ! A27 A(13,12,16) 116.1739 calculate D2E/DX2 analytically ! ! A28 A(12,13,14) 124.0276 calculate D2E/DX2 analytically ! ! A29 A(12,13,15) 114.8821 calculate D2E/DX2 analytically ! ! A30 A(14,13,15) 121.0903 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.3052 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,19) 179.4684 calculate D2E/DX2 analytically ! ! D3 D(20,1,2,3) -179.8141 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,19) -0.651 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2374 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 179.1964 calculate D2E/DX2 analytically ! ! D7 D(20,1,6,5) -179.6442 calculate D2E/DX2 analytically ! ! D8 D(20,1,6,7) -0.6852 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.2708 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,18) 177.6723 calculate D2E/DX2 analytically ! ! D11 D(19,2,3,4) -179.4374 calculate D2E/DX2 analytically ! ! D12 D(19,2,3,18) -1.4943 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.2948 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 177.9659 calculate D2E/DX2 analytically ! ! D15 D(18,3,4,5) -178.2585 calculate D2E/DX2 analytically ! ! D16 D(18,3,4,11) 0.0022 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.8472 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) 179.9766 calculate D2E/DX2 analytically ! ! D19 D(11,4,5,6) -177.3835 calculate D2E/DX2 analytically ! ! D20 D(11,4,5,8) 1.7459 calculate D2E/DX2 analytically ! ! D21 D(3,4,11,12) 22.17 calculate D2E/DX2 analytically ! ! D22 D(3,4,11,17) -157.4094 calculate D2E/DX2 analytically ! ! D23 D(5,4,11,12) -159.6814 calculate D2E/DX2 analytically ! ! D24 D(5,4,11,17) 20.7392 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,1) -0.8353 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,7) -179.8196 calculate D2E/DX2 analytically ! ! D27 D(8,5,6,1) 179.9877 calculate D2E/DX2 analytically ! ! D28 D(8,5,6,7) 1.0034 calculate D2E/DX2 analytically ! ! D29 D(4,5,8,9) 14.4693 calculate D2E/DX2 analytically ! ! D30 D(4,5,8,10) 179.442 calculate D2E/DX2 analytically ! ! D31 D(6,5,8,9) -166.3572 calculate D2E/DX2 analytically ! ! D32 D(6,5,8,10) -1.3845 calculate D2E/DX2 analytically ! ! D33 D(4,11,12,13) -177.9796 calculate D2E/DX2 analytically ! ! D34 D(4,11,12,16) 2.9724 calculate D2E/DX2 analytically ! ! D35 D(17,11,12,13) 1.5976 calculate D2E/DX2 analytically ! ! D36 D(17,11,12,16) -177.4503 calculate D2E/DX2 analytically ! ! D37 D(11,12,13,14) 179.5231 calculate D2E/DX2 analytically ! ! D38 D(11,12,13,15) -0.48 calculate D2E/DX2 analytically ! ! D39 D(16,12,13,14) -1.3655 calculate D2E/DX2 analytically ! ! D40 D(16,12,13,15) 178.6314 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 0.077260 0.057887 -0.026023 2 6 0 0.043731 0.005560 1.375387 3 6 0 1.230441 -0.037706 2.097546 4 6 0 2.491653 -0.036911 1.473720 5 6 0 2.491518 0.004434 0.048321 6 6 0 1.291108 0.060097 -0.690655 7 1 0 1.341927 0.087054 -1.773135 8 7 0 3.663008 0.010133 -0.685628 9 8 0 4.871706 -0.272105 -0.289039 10 8 0 3.736694 0.036551 -1.987958 11 6 0 3.722827 -0.038627 2.262036 12 6 0 3.850617 -0.452239 3.541728 13 6 0 5.141229 -0.359699 4.234003 14 8 0 5.322320 -0.706278 5.387443 15 1 0 5.971574 0.059479 3.622690 16 1 0 3.030069 -0.880331 4.112159 17 1 0 4.617667 0.335822 1.768824 18 1 0 1.193129 -0.039595 3.181814 19 1 0 -0.906785 0.012398 1.899634 20 1 0 -0.845837 0.094905 -0.596309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402787 0.000000 3 C 2.418369 1.389845 0.000000 4 C 2.843855 2.450265 1.407059 0.000000 5 C 2.415993 2.784379 2.406535 1.425998 0.000000 6 C 1.383895 2.414011 2.790575 2.476942 1.410733 7 H 2.156996 3.406632 3.874295 3.446637 2.155478 8 N 3.646224 4.164970 3.696719 2.457045 1.382427 9 O 4.812981 5.114368 4.359994 2.971076 2.419832 10 O 4.152241 4.995100 4.793555 3.679503 2.387034 11 C 4.305192 3.784686 2.497808 1.461927 2.533477 12 C 5.217978 4.403975 3.020401 2.509170 3.776188 13 C 6.630685 5.855732 4.467929 3.839740 4.967242 14 O 7.576293 6.668344 5.292814 4.876264 6.084799 15 H 6.932247 6.339764 4.981350 4.091113 4.988981 16 H 5.169515 4.146437 2.829725 2.821809 4.193760 17 H 4.890196 4.602691 3.423578 2.178521 2.755079 18 H 3.397776 2.141573 1.084911 2.145636 3.392127 19 H 2.163000 1.085523 2.146954 3.425378 3.869868 20 H 1.085682 2.164925 3.403729 3.929534 3.400246 6 7 8 9 10 6 C 0.000000 7 H 1.084007 0.000000 8 N 2.372432 2.564373 0.000000 9 O 3.618334 3.845891 1.303032 0.000000 10 O 2.768473 2.404914 1.304681 2.066361 0.000000 11 C 3.826406 4.686905 2.948673 2.807565 4.250682 12 C 4.972589 5.901875 4.256703 3.968608 5.552416 13 C 6.265135 7.121797 5.150211 4.531912 6.390817 14 O 7.333572 8.230843 6.336304 5.710868 7.580406 15 H 6.364881 7.109804 4.888099 4.076921 6.039420 16 H 5.193786 6.198576 4.920599 4.809586 6.208979 17 H 4.146210 4.830925 2.653635 2.160767 3.870283 18 H 3.874990 4.958799 4.589104 5.062886 5.762123 19 H 3.397440 4.307146 5.250389 6.185644 6.056059 20 H 2.139310 2.484208 4.510527 5.737544 4.789539 11 12 13 14 15 11 C 0.000000 12 C 1.350932 0.000000 13 C 2.450226 1.467477 0.000000 14 O 3.573837 2.374260 1.217922 0.000000 15 H 2.630184 2.183316 1.113052 2.030336 0.000000 16 H 2.147402 1.087177 2.177820 2.628889 3.126543 17 H 1.088215 2.086288 2.614378 3.831046 2.312196 18 H 2.691721 2.713311 4.098422 4.728582 4.799763 19 H 4.644054 5.054229 6.493551 7.175169 7.091047 20 H 5.390794 6.283264 7.706072 8.630953 8.017375 16 17 18 19 20 16 H 0.000000 17 H 3.080701 0.000000 18 H 2.224124 3.723566 0.000000 19 H 4.603374 5.535457 2.460960 0.000000 20 H 6.176035 5.958337 4.295310 2.498050 0.000000 Stoichiometry C9H7NO3(3) Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.642563 -1.776552 -0.054200 2 6 0 -1.467297 -2.541061 -0.008529 3 6 0 -0.230764 -1.910572 0.063162 4 6 0 -0.100355 -0.509773 0.087079 5 6 0 -1.312589 0.238790 0.026964 6 6 0 -2.571639 -0.394619 -0.034307 7 1 0 -3.465220 0.217216 -0.081660 8 7 0 -1.322888 1.621084 0.043141 9 8 0 -0.329727 2.443318 -0.145152 10 8 0 -2.390863 2.367904 -0.019147 11 6 0 1.211833 0.123439 0.207234 12 6 0 2.400239 -0.436904 -0.106970 13 6 0 3.653729 0.296572 0.103422 14 8 0 4.757024 -0.152631 -0.150135 15 1 0 3.532431 1.320799 0.521909 16 1 0 2.492787 -1.431241 -0.536716 17 1 0 1.228346 1.140844 0.593011 18 1 0 0.669174 -2.512061 0.136333 19 1 0 -1.520371 -3.625265 -0.015302 20 1 0 -3.611958 -2.262522 -0.107223 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1956086 0.5113211 0.3595016 Standard basis: 6-31G(d) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 392 primitive gaussians, 209 cartesian basis functions 47 alpha electrons 45 beta electrons nuclear repulsion energy 713.7502656580 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 3.93D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305136.kestrel.chem.wisc.edu/Gau-3253.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 = 0.0000 = 0.0000 = 1.0000 = 2.0307 S= 1.0102 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(UB3LYP) = -627.381427234 A.U. after 1 cycles NFock= 1 Conv=0.27D-08 -V/T= 2.0091 = 0.0000 = 0.0000 = 1.0000 = 2.0307 S= 1.0102 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0307, after 2.0005 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 209 NBasis= 209 NAE= 47 NBE= 45 NFC= 0 NFV= 0 NROrb= 209 NOA= 47 NOB= 45 NVA= 162 NVB= 164 **** Warning!!: The smallest beta delta epsilon is 0.69150175D-01 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 and R2 ints in memory in canonical form, NReq=506471981. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 2.38D-14 1.59D-09 XBig12= 9.60D+02 1.36D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 2.38D-14 1.59D-09 XBig12= 5.52D+02 6.94D+00. 60 vectors produced by pass 2 Test12= 2.38D-14 1.59D-09 XBig12= 2.12D+01 1.24D+00. 60 vectors produced by pass 3 Test12= 2.38D-14 1.59D-09 XBig12= 2.82D-01 7.14D-02. 60 vectors produced by pass 4 Test12= 2.38D-14 1.59D-09 XBig12= 2.23D-03 4.98D-03. 60 vectors produced by pass 5 Test12= 2.38D-14 1.59D-09 XBig12= 1.28D-05 4.06D-04. 46 vectors produced by pass 6 Test12= 2.38D-14 1.59D-09 XBig12= 4.74D-08 2.42D-05. 18 vectors produced by pass 7 Test12= 2.38D-14 1.59D-09 XBig12= 1.60D-10 1.52D-06. 3 vectors produced by pass 8 Test12= 2.38D-14 1.59D-09 XBig12= 4.62D-13 7.12D-08. 1 vectors produced by pass 9 Test12= 2.38D-14 1.59D-09 XBig12= 1.75D-15 3.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 428 with 63 vectors. Isotropic polarizability for W= 0.000000 129.60 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: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 3-A. Alpha occ. eigenvalues -- -19.24477 -19.24109 -19.14515 -14.54133 -10.27870 Alpha occ. eigenvalues -- -10.27556 -10.24646 -10.23425 -10.23137 -10.22724 Alpha occ. eigenvalues -- -10.22693 -10.22513 -10.21420 -1.22857 -1.04306 Alpha occ. eigenvalues -- -1.03956 -0.91966 -0.84839 -0.83238 -0.77516 Alpha occ. eigenvalues -- -0.73623 -0.67372 -0.63330 -0.61972 -0.57834 Alpha occ. eigenvalues -- -0.57616 -0.54936 -0.53954 -0.52412 -0.49646 Alpha occ. eigenvalues -- -0.47987 -0.46830 -0.46201 -0.42473 -0.41646 Alpha occ. eigenvalues -- -0.41482 -0.40769 -0.39590 -0.38467 -0.38115 Alpha occ. eigenvalues -- -0.36177 -0.34934 -0.32656 -0.30788 -0.26809 Alpha occ. eigenvalues -- -0.25625 -0.21089 Alpha virt. eigenvalues -- -0.08511 -0.02633 -0.01070 0.05596 0.07071 Alpha virt. eigenvalues -- 0.09416 0.11944 0.12658 0.13302 0.13819 Alpha virt. eigenvalues -- 0.15224 0.16485 0.17015 0.18565 0.22948 Alpha virt. eigenvalues -- 0.25417 0.25870 0.27055 0.30276 0.32782 Alpha virt. eigenvalues -- 0.35283 0.37822 0.38738 0.44638 0.47363 Alpha virt. eigenvalues -- 0.48030 0.50305 0.50881 0.52682 0.54530 Alpha virt. eigenvalues -- 0.55096 0.55750 0.56187 0.56694 0.57721 Alpha virt. eigenvalues -- 0.58143 0.58661 0.60587 0.62229 0.64434 Alpha virt. eigenvalues -- 0.65729 0.67113 0.68337 0.68604 0.72391 Alpha virt. eigenvalues -- 0.75148 0.77679 0.79281 0.80199 0.80555 Alpha virt. eigenvalues -- 0.81350 0.81661 0.83662 0.85540 0.87370 Alpha virt. eigenvalues -- 0.88027 0.88954 0.90592 0.91254 0.92810 Alpha virt. eigenvalues -- 0.93710 0.95458 0.96975 0.98654 0.99173 Alpha virt. eigenvalues -- 1.01651 1.03336 1.05468 1.07667 1.08823 Alpha virt. eigenvalues -- 1.11404 1.13913 1.16852 1.18658 1.19650 Alpha virt. eigenvalues -- 1.22657 1.25452 1.27731 1.30485 1.33201 Alpha virt. eigenvalues -- 1.36066 1.38531 1.40371 1.42683 1.43418 Alpha virt. eigenvalues -- 1.45114 1.46891 1.47270 1.50273 1.54389 Alpha virt. eigenvalues -- 1.57139 1.59751 1.65177 1.67185 1.69664 Alpha virt. eigenvalues -- 1.73668 1.75232 1.76984 1.78547 1.79572 Alpha virt. eigenvalues -- 1.80747 1.81656 1.83367 1.83570 1.86866 Alpha virt. eigenvalues -- 1.90115 1.91251 1.93584 1.95300 1.95852 Alpha virt. eigenvalues -- 1.98038 2.00698 2.04261 2.06994 2.10694 Alpha virt. eigenvalues -- 2.11381 2.13459 2.19335 2.19820 2.20588 Alpha virt. eigenvalues -- 2.22517 2.24611 2.26678 2.29393 2.31175 Alpha virt. eigenvalues -- 2.32152 2.37964 2.41799 2.45457 2.48210 Alpha virt. eigenvalues -- 2.51811 2.55809 2.58877 2.60721 2.62632 Alpha virt. eigenvalues -- 2.65328 2.66248 2.70504 2.76362 2.79135 Alpha virt. eigenvalues -- 2.80311 2.88190 2.90057 2.93886 2.96949 Alpha virt. eigenvalues -- 3.02440 3.05630 3.26581 3.39338 3.59324 Alpha virt. eigenvalues -- 3.78561 3.87952 3.99461 4.04779 4.07131 Alpha virt. eigenvalues -- 4.09372 4.14162 4.19846 4.31220 4.35075 Alpha virt. eigenvalues -- 4.43416 4.71316 Beta occ. eigenvalues -- -19.22527 -19.22163 -19.14422 -14.53136 -10.28080 Beta occ. eigenvalues -- -10.27579 -10.24408 -10.23483 -10.22909 -10.22833 Beta occ. eigenvalues -- -10.22813 -10.22283 -10.21287 -1.19416 -1.03788 Beta occ. eigenvalues -- -0.99758 -0.91303 -0.83709 -0.83015 -0.77285 Beta occ. eigenvalues -- -0.72323 -0.67211 -0.62864 -0.60505 -0.57680 Beta occ. eigenvalues -- -0.55645 -0.52368 -0.51771 -0.50406 -0.48833 Beta occ. eigenvalues -- -0.47686 -0.46636 -0.45909 -0.42356 -0.41359 Beta occ. eigenvalues -- -0.40430 -0.39104 -0.39025 -0.38350 -0.33058 Beta occ. eigenvalues -- -0.31780 -0.30745 -0.29253 -0.26174 -0.25489 Beta virt. eigenvalues -- -0.18574 -0.11856 -0.07637 -0.01442 0.00140 Beta virt. eigenvalues -- 0.05998 0.07306 0.09666 0.12551 0.13333 Beta virt. eigenvalues -- 0.13894 0.14570 0.15841 0.17229 0.17573 Beta virt. eigenvalues -- 0.19340 0.23123 0.25880 0.26272 0.27493 Beta virt. eigenvalues -- 0.30460 0.33195 0.35581 0.38138 0.38954 Beta virt. eigenvalues -- 0.45170 0.47602 0.48321 0.50495 0.50978 Beta virt. eigenvalues -- 0.52821 0.54763 0.55307 0.56160 0.56353 Beta virt. eigenvalues -- 0.57230 0.57885 0.58319 0.58836 0.61158 Beta virt. eigenvalues -- 0.62096 0.64634 0.66128 0.67725 0.68648 Beta virt. eigenvalues -- 0.69444 0.73918 0.75969 0.78242 0.80029 Beta virt. eigenvalues -- 0.80368 0.80779 0.81828 0.82118 0.83854 Beta virt. eigenvalues -- 0.85961 0.87890 0.88471 0.90699 0.91270 Beta virt. eigenvalues -- 0.92791 0.93956 0.95014 0.96237 0.97865 Beta virt. eigenvalues -- 0.99187 0.99583 1.02241 1.03862 1.05940 Beta virt. eigenvalues -- 1.08457 1.09303 1.11640 1.14320 1.18562 Beta virt. eigenvalues -- 1.18918 1.20307 1.23297 1.25943 1.28617 Beta virt. eigenvalues -- 1.31481 1.33632 1.37027 1.39338 1.40684 Beta virt. eigenvalues -- 1.43307 1.43955 1.45676 1.47243 1.47741 Beta virt. eigenvalues -- 1.50605 1.55030 1.57435 1.60124 1.66063 Beta virt. eigenvalues -- 1.69237 1.70756 1.73981 1.75663 1.77438 Beta virt. eigenvalues -- 1.79400 1.80611 1.82706 1.83963 1.84451 Beta virt. eigenvalues -- 1.85526 1.88046 1.90651 1.93303 1.94459 Beta virt. eigenvalues -- 1.95631 1.96010 1.98639 2.01049 2.04596 Beta virt. eigenvalues -- 2.07264 2.11063 2.11942 2.13990 2.19814 Beta virt. eigenvalues -- 2.20165 2.20999 2.24609 2.25955 2.27413 Beta virt. eigenvalues -- 2.30104 2.32415 2.32649 2.39253 2.42200 Beta virt. eigenvalues -- 2.47163 2.48907 2.52384 2.56282 2.59107 Beta virt. eigenvalues -- 2.61804 2.63279 2.65663 2.66647 2.70777 Beta virt. eigenvalues -- 2.76920 2.79489 2.81177 2.89520 2.90916 Beta virt. eigenvalues -- 2.94169 2.97603 3.02678 3.05937 3.27020 Beta virt. eigenvalues -- 3.39470 3.62009 3.81048 3.88152 4.00896 Beta virt. eigenvalues -- 4.04957 4.07294 4.09552 4.14554 4.19753 Beta virt. eigenvalues -- 4.31385 4.35140 4.43572 4.71460 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.858134 0.516080 -0.020066 -0.035088 -0.001154 0.517143 2 C 0.516080 4.898978 0.505516 -0.018473 -0.049416 -0.026501 3 C -0.020066 0.505516 5.002540 0.511931 -0.002038 -0.057739 4 C -0.035088 -0.018473 0.511931 4.797454 0.431941 -0.046697 5 C -0.001154 -0.049416 -0.002038 0.431941 4.867073 0.422219 6 C 0.517143 -0.026501 -0.057739 -0.046697 0.422219 5.091148 7 H -0.034445 0.004232 0.000311 0.004435 -0.034999 0.354468 8 N 0.004793 -0.000187 0.007006 -0.041090 0.198486 -0.067016 9 O -0.000032 0.000001 -0.000114 -0.013044 -0.035975 0.006044 10 O 0.000572 -0.000000 -0.000058 0.003153 -0.054552 0.000549 11 C -0.000507 0.008558 -0.078751 0.357945 -0.051159 0.010178 12 C 0.000027 0.000173 -0.011338 -0.013618 0.004738 -0.000169 13 C 0.000000 -0.000003 0.000345 0.001806 -0.000114 0.000001 14 O -0.000000 0.000000 0.000004 -0.000116 0.000000 0.000000 15 H 0.000000 0.000000 0.000022 0.000211 -0.000026 -0.000000 16 H -0.000004 0.000123 0.003259 -0.008618 -0.000148 0.000000 17 H 0.000011 -0.000134 0.005196 -0.031129 -0.011912 -0.000266 18 H 0.004706 -0.042434 0.356417 -0.037345 0.005611 0.000399 19 H -0.040075 0.361830 -0.036537 0.003429 0.000751 0.004387 20 H 0.361854 -0.038919 0.004256 0.000901 0.003178 -0.037446 7 8 9 10 11 12 1 C -0.034445 0.004793 -0.000032 0.000572 -0.000507 0.000027 2 C 0.004232 -0.000187 0.000001 -0.000000 0.008558 0.000173 3 C 0.000311 0.007006 -0.000114 -0.000058 -0.078751 -0.011338 4 C 0.004435 -0.041090 -0.013044 0.003153 0.357945 -0.013618 5 C -0.034999 0.198486 -0.035975 -0.054552 -0.051159 0.004738 6 C 0.354468 -0.067016 0.006044 0.000549 0.010178 -0.000169 7 H 0.530817 -0.013351 0.000169 0.013467 -0.000090 0.000001 8 N -0.013351 6.465904 0.136700 0.156856 -0.021738 0.000207 9 O 0.000169 0.136700 8.236796 -0.049058 -0.000610 0.000418 10 O 0.013467 0.156856 -0.049058 8.217555 0.000120 0.000002 11 C -0.000090 -0.021738 -0.000610 0.000120 5.184630 0.437438 12 C 0.000001 0.000207 0.000418 0.000002 0.437438 5.308252 13 C 0.000000 -0.000002 -0.000021 -0.000000 0.014967 0.321406 14 O 0.000000 -0.000000 -0.000000 -0.000000 0.003912 -0.058728 15 H 0.000000 0.000011 -0.000030 0.000000 0.013058 -0.132254 16 H 0.000000 -0.000002 -0.000005 0.000000 -0.044778 0.347727 17 H -0.000003 0.000397 0.013487 0.000123 0.345484 -0.056396 18 H 0.000012 -0.000070 0.000000 0.000000 -0.013161 0.007222 19 H -0.000151 0.000003 -0.000000 0.000000 -0.000176 0.000001 20 H -0.004739 -0.000096 0.000000 -0.000001 0.000009 -0.000000 13 14 15 16 17 18 1 C 0.000000 -0.000000 0.000000 -0.000004 0.000011 0.004706 2 C -0.000003 0.000000 0.000000 0.000123 -0.000134 -0.042434 3 C 0.000345 0.000004 0.000022 0.003259 0.005196 0.356417 4 C 0.001806 -0.000116 0.000211 -0.008618 -0.031129 -0.037345 5 C -0.000114 0.000000 -0.000026 -0.000148 -0.011912 0.005611 6 C 0.000001 0.000000 -0.000000 0.000000 -0.000266 0.000399 7 H 0.000000 0.000000 0.000000 0.000000 -0.000003 0.000012 8 N -0.000002 -0.000000 0.000011 -0.000002 0.000397 -0.000070 9 O -0.000021 -0.000000 -0.000030 -0.000005 0.013487 0.000000 10 O -0.000000 -0.000000 0.000000 0.000000 0.000123 0.000000 11 C 0.014967 0.003912 0.013058 -0.044778 0.345484 -0.013161 12 C 0.321406 -0.058728 -0.132254 0.347727 -0.056396 0.007222 13 C 4.575666 0.532502 0.353077 -0.028999 -0.004575 0.000013 14 O 0.532502 7.990015 -0.054094 0.001879 0.000116 -0.000004 15 H 0.353077 -0.054094 0.695422 0.005438 0.010802 0.000006 16 H -0.028999 0.001879 0.005438 0.560730 0.005132 0.003434 17 H -0.004575 0.000116 0.010802 0.005132 0.542898 0.000044 18 H 0.000013 -0.000004 0.000006 0.003434 0.000044 0.565442 19 H 0.000000 0.000000 0.000000 0.000004 0.000002 -0.005169 20 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000170 19 20 1 C -0.040075 0.361854 2 C 0.361830 -0.038919 3 C -0.036537 0.004256 4 C 0.003429 0.000901 5 C 0.000751 0.003178 6 C 0.004387 -0.037446 7 H -0.000151 -0.004739 8 N 0.000003 -0.000096 9 O -0.000000 0.000000 10 O 0.000000 -0.000001 11 C -0.000176 0.000009 12 C 0.000001 -0.000000 13 C 0.000000 -0.000000 14 O 0.000000 -0.000000 15 H 0.000000 0.000000 16 H 0.000004 -0.000000 17 H 0.000002 -0.000000 18 H -0.005169 -0.000170 19 H 0.564988 -0.004645 20 H -0.004645 0.561010 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.097274 -0.002075 -0.000032 0.000769 0.000037 -0.004394 2 C -0.002075 0.194251 0.003198 -0.007829 0.001206 -0.007517 3 C -0.000032 0.003198 -0.105583 -0.001930 -0.000157 0.000730 4 C 0.000769 -0.007829 -0.001930 0.200158 0.000498 0.002805 5 C 0.000037 0.001206 -0.000157 0.000498 -0.178591 0.005716 6 C -0.004394 -0.007517 0.000730 0.002805 0.005716 0.200323 7 H 0.000552 -0.000021 0.000019 -0.000101 0.001277 -0.001248 8 N -0.000065 0.000146 -0.000095 -0.010880 0.009873 -0.012297 9 O -0.000004 -0.000001 0.000041 0.001968 0.001928 -0.000117 10 O 0.000119 -0.000005 0.000004 0.000223 0.005274 -0.000863 11 C -0.000046 0.000014 0.002375 0.002561 0.002836 -0.000482 12 C -0.000002 0.000052 0.000266 -0.004454 0.000076 -0.000023 13 C -0.000000 -0.000000 -0.000011 -0.000080 0.000002 0.000000 14 O 0.000000 -0.000000 0.000000 0.000001 0.000000 0.000000 15 H 0.000000 -0.000000 -0.000000 0.000007 -0.000000 0.000000 16 H 0.000000 -0.000014 -0.000132 0.000213 0.000004 0.000002 17 H -0.000002 -0.000002 -0.000024 0.000798 0.000792 -0.000030 18 H -0.000018 -0.000501 0.000788 -0.000294 -0.000059 0.000017 19 H 0.000112 -0.000092 0.000170 0.000042 -0.000038 -0.000010 20 H 0.000168 -0.000415 -0.000012 -0.000013 0.000029 0.000129 7 8 9 10 11 12 1 C 0.000552 -0.000065 -0.000004 0.000119 -0.000046 -0.000002 2 C -0.000021 0.000146 -0.000001 -0.000005 0.000014 0.000052 3 C 0.000019 -0.000095 0.000041 0.000004 0.002375 0.000266 4 C -0.000101 -0.010880 0.001968 0.000223 0.002561 -0.004454 5 C 0.001277 0.009873 0.001928 0.005274 0.002836 0.000076 6 C -0.001248 -0.012297 -0.000117 -0.000863 -0.000482 -0.000023 7 H -0.009728 0.000284 0.000041 0.000597 -0.000010 -0.000000 8 N 0.000284 0.576693 -0.095491 -0.103783 0.000757 0.000050 9 O 0.000041 -0.095491 0.837990 -0.051019 -0.004676 0.000227 10 O 0.000597 -0.103783 -0.051019 0.845922 -0.000055 0.000001 11 C -0.000010 0.000757 -0.004676 -0.000055 -0.057574 -0.007859 12 C -0.000000 0.000050 0.000227 0.000001 -0.007859 0.112817 13 C 0.000000 0.000001 -0.000013 -0.000000 -0.000127 0.004187 14 O 0.000000 -0.000000 0.000000 0.000000 0.000033 -0.002038 15 H 0.000000 -0.000000 -0.000018 -0.000000 0.000433 -0.000522 16 H 0.000000 -0.000001 -0.000004 -0.000000 0.000797 -0.000907 17 H -0.000001 -0.000713 -0.000582 0.000066 0.003872 -0.001033 18 H 0.000000 -0.000000 -0.000001 0.000000 -0.000081 0.000091 19 H 0.000005 -0.000000 -0.000000 0.000000 -0.000002 -0.000000 20 H -0.000041 -0.000002 0.000000 -0.000002 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000000 0.000000 0.000000 0.000000 -0.000002 -0.000018 2 C -0.000000 -0.000000 -0.000000 -0.000014 -0.000002 -0.000501 3 C -0.000011 0.000000 -0.000000 -0.000132 -0.000024 0.000788 4 C -0.000080 0.000001 0.000007 0.000213 0.000798 -0.000294 5 C 0.000002 0.000000 -0.000000 0.000004 0.000792 -0.000059 6 C 0.000000 0.000000 0.000000 0.000002 -0.000030 0.000017 7 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 8 N 0.000001 -0.000000 -0.000000 -0.000001 -0.000713 -0.000000 9 O -0.000013 0.000000 -0.000018 -0.000004 -0.000582 -0.000001 10 O -0.000000 0.000000 -0.000000 -0.000000 0.000066 0.000000 11 C -0.000127 0.000033 0.000433 0.000797 0.003872 -0.000081 12 C 0.004187 -0.002038 -0.000522 -0.000907 -0.001033 0.000091 13 C -0.015314 -0.004580 0.000960 0.000168 0.000299 0.000011 14 O -0.004580 0.042786 0.000135 0.000059 -0.000000 -0.000000 15 H 0.000960 0.000135 -0.000813 -0.000006 -0.000127 0.000000 16 H 0.000168 0.000059 -0.000006 -0.003473 -0.000097 0.000051 17 H 0.000299 -0.000000 -0.000127 -0.000097 -0.003698 -0.000000 18 H 0.000011 -0.000000 0.000000 0.000051 -0.000000 0.003777 19 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000069 20 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000001 19 20 1 C 0.000112 0.000168 2 C -0.000092 -0.000415 3 C 0.000170 -0.000012 4 C 0.000042 -0.000013 5 C -0.000038 0.000029 6 C -0.000010 0.000129 7 H 0.000005 -0.000041 8 N -0.000000 -0.000002 9 O -0.000000 0.000000 10 O 0.000000 -0.000002 11 C -0.000002 0.000000 12 C -0.000000 0.000000 13 C 0.000000 0.000000 14 O 0.000000 -0.000000 15 H 0.000000 -0.000000 16 H 0.000000 -0.000000 17 H -0.000000 0.000000 18 H 0.000069 -0.000001 19 H -0.008557 0.000023 20 H 0.000023 0.004123 Mulliken charges and spin densities: 1 2 1 C -0.131951 -0.102155 2 C -0.119422 0.180395 3 C -0.190163 -0.100383 4 C 0.132013 0.184461 5 C 0.307497 -0.149295 6 C -0.170700 0.182741 7 H 0.179864 -0.008375 8 N 0.173187 0.364477 9 O -0.294726 0.690270 10 O -0.288727 0.696478 11 C -0.165330 -0.057232 12 C -0.155109 0.100928 13 C 0.233932 -0.014496 14 O -0.415486 0.036397 15 H 0.108358 0.000048 16 H 0.154826 -0.003338 17 H 0.180725 -0.000482 18 H 0.155048 0.003848 19 H 0.151357 -0.008275 20 H 0.154807 0.003988 Sum of Mulliken charges = -0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.022857 -0.098167 2 C 0.031935 0.172119 3 C -0.035115 -0.096536 4 C 0.132013 0.184461 5 C 0.307497 -0.149295 6 C 0.009164 0.174366 8 N 0.173187 0.364477 9 O -0.294726 0.690270 10 O -0.288727 0.696478 11 C 0.015395 -0.057715 12 C -0.000283 0.097590 13 C 0.342289 -0.014448 14 O -0.415486 0.036397 APT charges: 1 1 C 0.050993 2 C -0.062432 3 C -0.029143 4 C -0.067475 5 C 0.180554 6 C -0.099233 7 H 0.083219 8 N 0.241567 9 O -0.185805 10 O -0.277275 11 C 0.209885 12 C -0.396411 13 C 1.001878 14 O -0.784887 15 H -0.061075 16 H 0.031020 17 H 0.048508 18 H 0.046218 19 H 0.034696 20 H 0.035201 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.086194 2 C -0.027737 3 C 0.017075 4 C -0.067475 5 C 0.180554 6 C -0.016015 8 N 0.241567 9 O -0.185805 10 O -0.277275 11 C 0.258393 12 C -0.365391 13 C 0.940803 14 O -0.784887 Electronic spatial extent (au): = 2830.3989 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8503 Y= -3.2441 Z= 0.6391 Tot= 5.0752 Quadrupole moment (field-independent basis, Debye-Ang): XX= -88.8386 YY= -72.4602 ZZ= -74.5875 XY= 8.2275 XZ= 1.9935 YZ= 1.2318 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.2099 YY= 6.1686 ZZ= 4.0412 XY= 8.2275 XZ= 1.9935 YZ= 1.2318 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -143.5650 YYY= -22.5953 ZZZ= -1.3115 XYY= 7.8946 XXY= 0.2627 XXZ= 6.5042 XZZ= 5.8280 YZZ= 11.2781 YYZ= 0.1552 XYZ= 0.6514 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3001.5317 YYYY= -1045.9107 ZZZZ= -78.2943 XXXY= 73.5098 XXXZ= 38.3551 YYYX= 27.8916 YYYZ= 1.5485 ZZZX= -3.0505 ZZZY= -0.6441 XXYY= -562.4797 XXZZ= -418.4185 YYZZ= -199.3444 XXYZ= 3.5758 YYXZ= 0.7141 ZZXY= -15.7534 N-N= 7.137502656580D+02 E-N=-2.889678973536D+03 KE= 6.217046900886D+02 Exact polarizability: 210.199 1.931 137.300 -2.425 4.247 41.306 Approx polarizability: 379.388 -9.923 237.043 -10.798 8.027 64.629 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.01285 -7.22246 -2.57715 -2.40915 2 C(13) 0.02012 11.30668 4.03450 3.77150 3 C(13) -0.01504 -8.45669 -3.01756 -2.82085 4 C(13) 0.02123 11.93153 4.25747 3.97993 5 C(13) -0.02905 -16.32883 -5.82653 -5.44671 6 C(13) 0.02566 14.42411 5.14688 4.81137 7 H(1) -0.00187 -4.17232 -1.48879 -1.39173 8 N(14) 0.06588 10.64320 3.79776 3.55019 9 O(17) 0.09130 -27.67225 -9.87415 -9.23047 10 O(17) 0.09161 -27.76740 -9.90810 -9.26221 11 C(13) -0.00434 -2.43929 -0.87040 -0.81366 12 C(13) 0.01241 6.97310 2.48818 2.32598 13 C(13) -0.00380 -2.13470 -0.76171 -0.71206 14 O(17) 0.00458 -1.38725 -0.49501 -0.46274 15 H(1) -0.00001 -0.02507 -0.00895 -0.00836 16 H(1) -0.00083 -1.85788 -0.66294 -0.61972 17 H(1) 0.00307 6.85178 2.44489 2.28551 18 H(1) 0.00122 2.72025 0.97065 0.90738 19 H(1) -0.00262 -5.84502 -2.08565 -1.94969 20 H(1) 0.00126 2.81364 1.00398 0.93853 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.036174 0.052812 -0.088986 2 Atom -0.092802 -0.080407 0.173209 3 Atom 0.037563 0.045656 -0.083219 4 Atom -0.088988 -0.077562 0.166550 5 Atom 0.047921 0.091678 -0.139600 6 Atom -0.088557 -0.064955 0.153512 7 Atom 0.005768 0.007719 -0.013487 8 Atom -0.549908 -0.574201 1.124108 9 Atom 0.770287 -0.595602 -0.174685 10 Atom 0.469250 -0.442623 -0.026627 11 Atom 0.024894 0.039118 -0.064012 12 Atom -0.042504 -0.027804 0.070308 13 Atom 0.011784 0.001224 -0.013008 14 Atom -0.067259 -0.029148 0.096408 15 Atom 0.004794 -0.001658 -0.003136 16 Atom -0.004352 0.006572 -0.002220 17 Atom 0.013420 0.000376 -0.013796 18 Atom -0.000825 0.004803 -0.003979 19 Atom -0.012531 0.014409 -0.001877 20 Atom -0.002451 0.006415 -0.003964 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001553 0.005863 0.003750 2 Atom 0.000383 -0.010418 -0.004209 3 Atom 0.002792 0.007180 -0.000808 4 Atom -0.004994 -0.018185 0.000027 5 Atom -0.000353 0.006167 -0.010141 6 Atom 0.001961 -0.027277 -0.006405 7 Atom 0.003157 0.001053 0.000214 8 Atom 0.005526 0.096013 0.112378 9 Atom -1.494344 0.381467 -0.141253 10 Atom 1.511150 -0.495991 -0.369848 11 Atom -0.013691 -0.003912 0.026265 12 Atom -0.012218 0.017474 -0.050748 13 Atom -0.001271 -0.002325 0.004464 14 Atom -0.002249 0.000845 -0.083002 15 Atom -0.000429 0.001266 0.000469 16 Atom -0.003331 -0.000100 0.002788 17 Atom -0.017145 0.009830 -0.004677 18 Atom 0.002863 0.000204 -0.000004 19 Atom 0.001530 -0.000509 0.000157 20 Atom -0.001130 -0.000014 0.000052 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0894 -11.992 -4.279 -4.000 -0.0470 -0.0268 0.9985 1 C(13) Bbb 0.0363 4.876 1.740 1.626 0.9954 0.0826 0.0490 Bcc 0.0530 7.116 2.539 2.374 -0.0838 0.9962 0.0228 Baa -0.0932 -12.508 -4.463 -4.172 0.9991 -0.0171 0.0388 2 C(13) Bbb -0.0805 -10.799 -3.853 -3.602 0.0165 0.9997 0.0173 Bcc 0.1737 23.307 8.317 7.774 -0.0391 -0.0166 0.9991 Baa -0.0837 -11.225 -4.005 -3.744 -0.0593 0.0075 0.9982 3 C(13) Bbb 0.0371 4.980 1.777 1.661 0.9505 -0.3050 0.0588 Bcc 0.0465 6.245 2.228 2.083 0.3049 0.9523 0.0109 Baa -0.0920 -12.345 -4.405 -4.118 0.9430 0.3262 0.0663 4 C(13) Bbb -0.0758 -10.178 -3.632 -3.395 -0.3253 0.9453 -0.0245 Bcc 0.1678 22.522 8.037 7.513 -0.0707 0.0015 0.9975 Baa -0.1402 -18.819 -6.715 -6.277 -0.0326 0.0436 0.9985 5 C(13) Bbb 0.0481 6.456 2.304 2.154 0.9994 0.0156 0.0320 Bcc 0.0921 12.363 4.411 4.124 -0.0141 0.9989 -0.0441 Baa -0.0917 -12.299 -4.388 -4.102 0.9929 -0.0467 0.1093 6 C(13) Bbb -0.0651 -8.735 -3.117 -2.914 0.0432 0.9985 0.0346 Bcc 0.1567 21.033 7.505 7.016 -0.1107 -0.0297 0.9934 Baa -0.0135 -7.227 -2.579 -2.411 -0.0541 -0.0020 0.9985 7 H(1) Bbb 0.0035 1.852 0.661 0.618 0.8010 -0.5972 0.0422 Bcc 0.0101 5.375 1.918 1.793 0.5962 0.8021 0.0339 Baa -0.5816 -22.432 -8.004 -7.483 0.0303 0.9973 -0.0674 8 N(14) Bbb -0.5554 -21.419 -7.643 -7.145 0.9979 -0.0340 -0.0548 Bcc 1.1370 43.851 15.647 14.627 0.0569 0.0656 0.9962 Baa -1.5614 112.979 40.314 37.686 0.5460 0.8353 -0.0651 9 O(17) Bbb -0.2486 17.989 6.419 6.000 -0.1299 0.1612 0.9783 Bcc 1.8100 -130.968 -46.733 -43.686 0.8277 -0.5257 0.1965 Baa -1.5651 113.251 40.411 37.776 -0.5962 0.8029 0.0008 10 O(17) Bbb -0.2361 17.081 6.095 5.698 0.2579 0.1905 0.9472 Bcc 1.8012 -130.332 -46.506 -43.474 0.7603 0.5649 -0.3206 Baa -0.0703 -9.436 -3.367 -3.148 0.0065 -0.2326 0.9726 11 C(13) Bbb 0.0176 2.364 0.844 0.789 0.8902 0.4444 0.1003 Bcc 0.0527 7.072 2.523 2.359 -0.4555 0.8651 0.2100 Baa -0.0522 -7.011 -2.502 -2.338 0.5482 0.7975 0.2521 12 C(13) Bbb -0.0428 -5.738 -2.047 -1.914 0.8228 -0.4601 -0.3337 Bcc 0.0950 12.748 4.549 4.252 0.1501 -0.3903 0.9084 Baa -0.0144 -1.936 -0.691 -0.646 0.0722 -0.2681 0.9607 13 C(13) Bbb 0.0022 0.289 0.103 0.096 0.1860 0.9499 0.2511 Bcc 0.0123 1.647 0.588 0.549 0.9799 -0.1606 -0.1185 Baa -0.0711 5.147 1.837 1.717 0.3905 0.8257 0.4071 14 O(17) Bbb -0.0666 4.818 1.719 1.607 0.9206 -0.3461 -0.1810 Bcc 0.1377 -9.965 -3.556 -3.324 0.0086 -0.4454 0.8953 Baa -0.0035 -1.861 -0.664 -0.621 -0.1592 -0.2801 0.9467 15 H(1) Bbb -0.0015 -0.812 -0.290 -0.271 0.0080 0.9585 0.2849 Bcc 0.0050 2.673 0.954 0.892 0.9872 -0.0529 0.1504 Baa -0.0054 -2.908 -1.038 -0.970 0.9199 0.3104 -0.2395 16 H(1) Bbb -0.0028 -1.475 -0.526 -0.492 0.3022 -0.1722 0.9376 Bcc 0.0082 4.383 1.564 1.462 -0.2498 0.9349 0.2522 Baa -0.0171 -9.102 -3.248 -3.036 -0.3567 -0.1016 0.9287 17 H(1) Bbb -0.0110 -5.843 -2.085 -1.949 0.4768 0.8351 0.2745 Bcc 0.0280 14.945 5.333 4.985 0.8034 -0.5407 0.2494 Baa -0.0040 -2.133 -0.761 -0.711 -0.0912 0.0302 0.9954 18 H(1) Bbb -0.0020 -1.071 -0.382 -0.357 0.9176 -0.3857 0.0957 Bcc 0.0060 3.204 1.143 1.069 0.3868 0.9221 0.0075 Baa -0.0126 -6.746 -2.407 -2.250 0.9972 -0.0567 0.0480 19 H(1) Bbb -0.0019 -0.989 -0.353 -0.330 -0.0484 -0.0051 0.9988 Bcc 0.0145 7.734 2.760 2.580 0.0564 0.9984 0.0078 Baa -0.0040 -2.115 -0.755 -0.706 0.0062 -0.0043 1.0000 20 H(1) Bbb -0.0026 -1.383 -0.494 -0.461 0.9922 0.1245 -0.0056 Bcc 0.0066 3.498 1.248 1.167 -0.1245 0.9922 0.0050 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.5729 -0.0007 0.0004 0.0005 1.6296 2.5030 Low frequencies --- 44.9212 59.2491 92.7416 Diagonal vibrational polarizability: 19.4547053 17.9763311 50.2414564 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 -- 44.9208 59.2489 92.7416 Red. masses -- 9.9756 5.2287 6.6411 Frc consts -- 0.0119 0.0108 0.0337 IR Inten -- 0.2144 4.9955 3.6611 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.10 0.04 -0.01 0.10 -0.11 0.04 0.17 2 6 0.02 -0.00 0.08 0.06 0.02 0.05 -0.14 -0.03 -0.00 3 6 0.01 0.01 0.19 0.04 0.05 -0.06 -0.10 -0.10 -0.14 4 6 0.00 0.01 0.14 0.03 0.06 -0.11 -0.02 -0.11 -0.11 5 6 0.00 0.01 -0.00 0.00 0.03 -0.05 0.01 -0.03 -0.00 6 6 0.01 -0.01 -0.14 0.01 -0.01 0.05 -0.04 0.03 0.15 7 1 0.01 -0.02 -0.26 -0.01 -0.03 0.11 -0.01 0.08 0.27 8 7 -0.03 -0.01 -0.11 -0.08 0.01 -0.11 0.08 -0.05 -0.11 9 8 0.03 0.04 0.53 -0.14 0.13 0.21 0.15 -0.07 0.18 10 8 -0.01 -0.01 -0.37 -0.13 -0.04 -0.00 0.14 0.03 -0.11 11 6 0.01 -0.00 0.16 0.04 0.06 -0.23 -0.01 -0.13 -0.14 12 6 -0.03 0.01 -0.01 0.05 -0.05 -0.01 0.04 -0.08 -0.04 13 6 0.01 -0.03 -0.06 0.06 -0.04 -0.10 -0.08 0.12 -0.01 14 8 -0.03 -0.00 -0.27 0.07 -0.19 0.19 0.02 0.30 0.12 15 1 0.07 -0.09 0.10 0.06 0.09 -0.43 -0.29 0.13 -0.10 16 1 -0.09 0.07 -0.15 0.07 -0.18 0.29 0.17 -0.11 0.06 17 1 0.04 -0.05 0.28 0.04 0.16 -0.51 -0.04 -0.11 -0.20 18 1 0.00 0.02 0.32 0.06 0.06 -0.10 -0.12 -0.15 -0.26 19 1 0.02 -0.00 0.13 0.08 0.02 0.09 -0.21 -0.02 -0.02 20 1 0.03 -0.01 -0.19 0.04 -0.03 0.18 -0.15 0.09 0.31 4 5 6 A A A Frequencies -- 106.6344 137.1119 162.4787 Red. masses -- 3.1193 4.2085 5.5022 Frc consts -- 0.0209 0.0466 0.0856 IR Inten -- 2.3435 1.6021 1.3691 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.11 -0.00 0.03 -0.01 0.00 -0.00 -0.13 2 6 -0.05 -0.01 0.07 -0.00 0.02 -0.17 -0.01 -0.01 0.01 3 6 -0.04 -0.04 0.12 -0.00 0.01 -0.11 -0.01 -0.02 0.12 4 6 0.00 -0.04 0.03 0.01 0.01 0.06 -0.02 -0.02 0.09 5 6 0.02 -0.00 -0.07 0.01 0.01 0.12 -0.00 -0.02 0.09 6 6 0.01 0.02 -0.17 0.01 0.02 0.15 0.01 0.00 -0.05 7 1 0.03 0.04 -0.28 0.01 0.03 0.25 0.02 0.01 -0.12 8 7 0.03 -0.01 -0.03 -0.02 0.03 0.16 0.03 0.02 0.33 9 8 -0.00 0.03 0.00 -0.05 0.03 -0.06 0.06 -0.07 -0.01 10 8 0.01 -0.01 0.16 -0.05 -0.04 -0.20 0.04 -0.00 -0.14 11 6 0.01 -0.04 -0.04 0.02 -0.01 0.04 -0.02 0.01 -0.09 12 6 0.04 -0.11 0.18 0.04 -0.10 0.27 -0.04 0.05 -0.20 13 6 -0.01 0.05 -0.10 0.03 0.00 -0.04 -0.06 0.10 -0.24 14 8 0.01 0.09 -0.05 0.02 0.00 -0.11 -0.01 -0.03 0.21 15 1 -0.08 0.16 -0.40 0.04 0.10 -0.27 -0.12 0.25 -0.64 16 1 0.09 -0.24 0.49 0.08 -0.22 0.56 -0.03 0.01 -0.11 17 1 -0.01 0.07 -0.34 0.01 0.09 -0.23 0.01 0.03 -0.14 18 1 -0.06 -0.06 0.21 -0.01 -0.02 -0.23 -0.01 -0.02 0.16 19 1 -0.08 -0.00 0.14 -0.00 0.02 -0.33 -0.02 -0.01 0.01 20 1 -0.03 0.05 -0.19 -0.01 0.04 -0.02 0.01 0.00 -0.28 7 8 9 A A A Frequencies -- 204.6776 240.1468 286.5003 Red. masses -- 5.1237 5.9194 4.7192 Frc consts -- 0.1265 0.2011 0.2282 IR Inten -- 3.8900 3.3462 8.7919 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 0.01 0.06 -0.10 0.09 -0.12 0.05 0.09 2 6 -0.10 0.03 0.12 0.10 -0.03 0.16 -0.14 0.02 0.06 3 6 -0.05 -0.03 0.02 0.06 0.06 -0.10 -0.07 -0.06 -0.12 4 6 0.04 -0.04 -0.08 -0.05 0.07 -0.21 0.02 -0.06 -0.07 5 6 0.07 0.01 -0.05 -0.07 0.00 -0.16 0.03 -0.06 -0.10 6 6 0.05 0.08 -0.09 -0.03 -0.07 -0.14 -0.02 0.04 -0.10 7 1 0.09 0.13 -0.14 -0.07 -0.14 -0.16 0.03 0.12 -0.13 8 7 0.00 0.04 0.23 -0.02 0.04 0.28 0.04 -0.07 0.06 9 8 -0.13 0.13 -0.03 0.10 -0.11 0.05 0.02 -0.05 0.02 10 8 -0.13 -0.13 -0.07 0.08 0.13 -0.06 -0.00 -0.14 -0.00 11 6 0.09 -0.12 -0.07 -0.07 0.09 -0.15 -0.02 0.09 0.11 12 6 0.09 -0.10 -0.12 -0.05 -0.02 0.15 0.06 0.27 0.10 13 6 0.07 -0.10 0.14 -0.06 -0.04 0.12 0.16 0.17 -0.04 14 8 0.11 0.12 -0.03 -0.09 -0.00 -0.09 0.05 -0.14 -0.02 15 1 -0.03 -0.27 0.53 -0.01 -0.08 0.25 0.39 0.26 -0.21 16 1 0.10 -0.02 -0.30 -0.02 -0.08 0.28 0.09 0.27 0.08 17 1 0.12 -0.16 0.03 -0.08 0.13 -0.28 -0.20 0.05 0.20 18 1 -0.08 -0.08 0.04 0.11 0.13 -0.12 -0.11 -0.13 -0.19 19 1 -0.16 0.03 0.25 0.16 -0.03 0.37 -0.19 0.02 0.15 20 1 -0.08 0.14 0.02 0.09 -0.16 0.22 -0.15 0.09 0.22 10 11 12 A A A Frequencies -- 306.6323 355.3026 396.4000 Red. masses -- 8.5589 3.8199 7.5572 Frc consts -- 0.4741 0.2841 0.6996 IR Inten -- 0.3678 2.1864 3.9344 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.06 0.12 0.02 -0.06 0.13 0.00 -0.18 -0.05 2 6 0.08 -0.05 0.01 0.03 -0.03 0.03 -0.07 -0.27 -0.03 3 6 0.10 -0.10 -0.11 0.00 0.02 -0.15 -0.08 -0.22 0.08 4 6 0.04 -0.10 -0.02 -0.02 0.02 0.03 -0.06 -0.17 -0.03 5 6 0.18 0.01 -0.09 -0.04 0.04 -0.07 -0.01 -0.01 -0.01 6 6 0.18 0.06 -0.04 -0.00 -0.04 -0.13 0.03 -0.14 0.08 7 1 0.18 0.06 -0.04 -0.03 -0.08 -0.22 -0.02 -0.20 0.18 8 7 0.21 0.05 0.02 -0.08 0.06 0.02 0.01 0.13 0.04 9 8 0.00 0.31 -0.01 -0.04 0.01 -0.01 -0.09 0.30 -0.02 10 8 0.04 -0.19 -0.01 -0.04 0.15 -0.00 0.11 0.29 -0.03 11 6 -0.11 -0.03 0.12 0.06 -0.14 0.25 -0.07 -0.07 -0.06 12 6 -0.18 -0.02 0.02 0.02 -0.11 -0.00 0.06 0.15 0.01 13 6 -0.28 0.03 -0.05 0.02 -0.02 -0.15 0.12 0.10 0.06 14 8 -0.31 -0.05 0.03 0.08 0.03 0.06 0.04 -0.06 -0.03 15 1 -0.29 0.09 -0.19 -0.10 0.09 -0.44 0.28 0.07 0.15 16 1 -0.19 0.01 -0.03 -0.03 -0.03 -0.18 0.19 0.15 0.03 17 1 -0.15 -0.05 0.17 0.14 -0.22 0.47 -0.26 -0.05 -0.11 18 1 0.10 -0.10 -0.16 0.03 0.06 -0.25 -0.06 -0.17 0.16 19 1 -0.01 -0.04 0.04 0.07 -0.04 0.08 -0.09 -0.27 -0.06 20 1 0.10 0.12 0.27 0.01 -0.07 0.29 -0.04 -0.09 -0.10 13 14 15 A A A Frequencies -- 465.6489 516.5294 537.4746 Red. masses -- 3.2477 4.4067 4.8679 Frc consts -- 0.4149 0.6927 0.8285 IR Inten -- 2.4353 2.9710 2.3742 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.01 -0.09 -0.10 0.19 -0.06 -0.11 -0.18 2 6 -0.01 -0.02 0.13 -0.02 -0.01 -0.17 -0.00 -0.01 0.17 3 6 0.01 -0.03 -0.18 -0.06 0.06 0.05 -0.05 0.11 -0.10 4 6 0.01 -0.02 0.14 -0.06 0.06 0.23 -0.07 0.09 -0.17 5 6 0.00 -0.00 0.31 -0.05 -0.03 -0.09 -0.09 0.00 0.10 6 6 0.02 -0.00 -0.14 -0.08 -0.08 -0.14 -0.13 -0.09 0.11 7 1 0.05 0.01 -0.56 -0.09 -0.10 -0.21 -0.17 -0.14 0.14 8 7 -0.00 -0.01 -0.06 0.09 -0.01 0.03 0.12 -0.00 -0.01 9 8 -0.02 0.02 -0.01 0.04 0.12 -0.00 0.06 0.16 -0.01 10 8 0.02 0.03 -0.00 0.09 -0.10 0.00 0.09 -0.15 -0.00 11 6 -0.01 0.02 -0.08 -0.02 0.13 -0.05 -0.04 0.05 0.08 12 6 0.01 0.02 -0.03 -0.06 -0.00 -0.05 -0.06 -0.03 0.05 13 6 -0.01 0.00 0.04 0.04 -0.10 -0.01 0.04 -0.08 -0.06 14 8 -0.02 -0.01 -0.01 0.11 0.06 0.01 0.11 0.05 0.02 15 1 0.02 -0.05 0.17 -0.02 -0.17 0.15 -0.04 -0.02 -0.21 16 1 0.06 -0.03 0.11 -0.21 -0.09 0.13 -0.23 0.01 -0.10 17 1 -0.01 0.07 -0.21 0.04 0.22 -0.28 -0.01 -0.03 0.30 18 1 0.03 -0.05 -0.58 -0.05 0.06 -0.07 -0.02 0.16 -0.03 19 1 -0.02 -0.02 0.12 0.10 -0.02 -0.44 0.12 -0.01 0.43 20 1 0.00 0.01 -0.17 -0.08 -0.14 0.40 -0.01 -0.17 -0.39 16 17 18 A A A Frequencies -- 597.2384 607.3269 624.0269 Red. masses -- 7.8598 5.4396 5.6648 Frc consts -- 1.6518 1.1821 1.2997 IR Inten -- 11.8272 10.0006 0.1004 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.08 0.04 0.16 0.13 -0.00 -0.11 -0.13 -0.04 2 6 0.01 -0.16 -0.03 0.03 -0.09 0.01 -0.17 -0.14 0.02 3 6 -0.13 0.07 0.03 0.07 -0.19 -0.02 -0.20 0.06 -0.04 4 6 -0.17 0.07 0.03 -0.10 -0.12 -0.02 0.15 0.10 -0.02 5 6 -0.07 0.21 0.04 0.00 0.05 0.01 0.20 0.03 -0.01 6 6 0.04 -0.02 -0.02 0.05 0.12 0.01 0.32 -0.14 0.04 7 1 -0.09 -0.22 -0.13 0.00 0.05 0.01 0.39 -0.04 0.10 8 7 0.03 0.25 -0.04 -0.03 0.07 -0.02 -0.04 0.05 -0.02 9 8 0.35 -0.01 -0.01 0.07 -0.07 0.01 0.05 -0.07 0.01 10 8 -0.28 -0.17 0.03 -0.12 0.01 0.01 -0.09 0.05 0.01 11 6 -0.03 -0.19 -0.07 -0.22 0.11 0.01 0.09 0.22 0.04 12 6 0.10 0.01 -0.00 -0.20 0.05 0.04 -0.06 0.00 0.00 13 6 0.04 0.13 0.05 0.07 -0.17 -0.07 -0.06 -0.08 -0.03 14 8 -0.05 -0.06 -0.02 0.23 0.08 0.02 -0.01 0.04 0.01 15 1 0.16 0.14 0.04 0.00 -0.18 -0.05 -0.15 -0.10 -0.01 16 1 0.42 0.04 -0.01 -0.54 -0.01 0.10 -0.34 -0.04 0.06 17 1 0.01 -0.21 -0.02 -0.37 0.12 -0.02 0.12 0.23 0.01 18 1 -0.01 0.25 -0.06 0.10 -0.14 0.00 -0.26 -0.04 0.00 19 1 0.10 -0.16 -0.15 -0.20 -0.08 0.03 0.01 -0.15 0.11 20 1 0.04 0.00 -0.00 0.14 0.19 -0.01 -0.26 0.16 -0.04 19 20 21 A A A Frequencies -- 714.2262 765.4135 770.7147 Red. masses -- 3.8277 1.2507 6.2645 Frc consts -- 1.1504 0.4317 2.1924 IR Inten -- 0.0962 53.1489 4.3758 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.16 -0.00 -0.00 -0.06 -0.20 -0.08 0.03 2 6 -0.00 0.01 0.16 0.00 0.00 -0.07 -0.01 0.13 -0.02 3 6 0.04 -0.03 -0.14 0.01 -0.01 -0.05 0.23 -0.21 0.03 4 6 -0.01 -0.02 0.29 0.00 -0.00 0.03 0.19 -0.11 -0.08 5 6 -0.01 -0.01 -0.27 -0.01 0.00 0.07 -0.03 -0.11 0.05 6 6 -0.05 0.00 0.12 -0.01 0.00 -0.07 -0.21 -0.05 -0.01 7 1 -0.08 -0.01 0.49 -0.04 -0.01 0.40 -0.15 0.05 -0.22 8 7 -0.00 0.03 0.01 -0.00 0.01 -0.01 -0.01 0.15 -0.00 9 8 0.04 0.00 0.00 0.01 0.00 -0.01 0.20 0.09 -0.01 10 8 -0.04 0.01 0.01 -0.01 -0.00 0.00 -0.20 0.06 0.00 11 6 0.03 0.00 0.03 0.01 -0.00 0.00 0.14 0.15 0.02 12 6 0.01 0.01 -0.07 0.01 0.00 -0.01 0.04 -0.02 0.01 13 6 -0.01 0.01 0.00 0.00 0.01 0.00 -0.05 -0.04 -0.01 14 8 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.05 0.01 0.01 15 1 0.00 -0.07 0.19 0.01 -0.01 0.04 -0.13 -0.03 -0.05 16 1 0.08 -0.11 0.23 0.01 -0.02 0.05 -0.14 -0.00 -0.04 17 1 0.07 0.12 -0.28 0.01 0.03 -0.08 0.13 0.11 0.11 18 1 0.04 -0.07 -0.48 -0.02 -0.01 0.36 0.06 -0.47 0.08 19 1 -0.03 0.01 0.17 -0.04 -0.00 0.59 -0.10 0.13 -0.12 20 1 0.01 -0.04 -0.14 -0.03 -0.02 0.56 -0.07 -0.33 -0.13 22 23 24 A A A Frequencies -- 856.4634 861.2764 880.1560 Red. masses -- 1.9115 2.6657 1.6643 Frc consts -- 0.8261 1.1651 0.7596 IR Inten -- 0.6894 0.5187 0.5972 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.03 -0.10 -0.06 -0.04 0.02 0.01 -0.02 2 6 0.02 0.11 -0.03 0.02 0.19 0.05 -0.00 -0.03 0.06 3 6 0.02 0.05 -0.04 0.05 0.06 0.05 -0.02 -0.00 0.08 4 6 -0.00 -0.02 -0.04 -0.01 -0.04 0.03 0.02 0.01 -0.11 5 6 0.03 -0.02 -0.00 0.06 -0.05 0.02 -0.01 0.01 0.06 6 6 0.05 -0.05 0.06 0.12 -0.08 -0.07 -0.02 0.01 -0.10 7 1 0.12 0.03 -0.35 0.19 0.06 0.47 -0.09 -0.03 0.55 8 7 0.00 0.01 0.00 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 9 8 0.01 0.00 0.00 0.02 0.01 -0.00 0.00 -0.00 -0.00 10 8 -0.02 0.01 -0.00 -0.03 0.03 0.00 0.01 -0.01 -0.00 11 6 -0.07 -0.12 0.11 -0.14 -0.09 -0.10 0.03 -0.01 0.11 12 6 -0.04 0.05 -0.09 -0.06 -0.00 0.07 0.00 0.03 -0.07 13 6 0.01 0.01 -0.03 0.03 0.00 0.01 -0.01 -0.00 -0.03 14 8 0.02 -0.00 0.01 0.04 0.00 -0.01 -0.00 0.00 0.01 15 1 0.06 -0.11 0.27 0.06 0.07 -0.14 -0.02 -0.09 0.18 16 1 0.04 -0.20 0.51 -0.02 0.15 -0.28 0.02 -0.16 0.38 17 1 -0.19 0.08 -0.41 -0.24 -0.20 0.18 0.01 0.11 -0.21 18 1 -0.03 0.02 0.30 0.03 -0.00 -0.36 0.02 -0.01 -0.36 19 1 0.11 0.11 0.17 0.18 0.19 -0.24 0.00 -0.03 -0.45 20 1 -0.02 -0.07 -0.18 -0.09 -0.11 0.21 0.01 0.00 0.16 25 26 27 A A A Frequencies -- 958.3209 987.8583 1000.2150 Red. masses -- 1.3484 1.2980 1.4448 Frc consts -- 0.7296 0.7463 0.8516 IR Inten -- 0.6999 1.9198 33.7261 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.07 0.00 -0.00 -0.10 0.02 0.01 -0.02 2 6 -0.01 -0.00 0.06 -0.01 -0.01 0.09 -0.01 0.02 0.02 3 6 0.01 -0.00 -0.12 0.01 0.00 -0.05 0.00 -0.01 -0.02 4 6 -0.00 0.00 0.03 0.00 0.00 -0.00 -0.01 -0.00 0.01 5 6 -0.00 0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.00 6 6 0.01 -0.00 -0.07 -0.01 0.00 0.05 0.02 -0.01 0.01 7 1 -0.02 -0.01 0.43 0.02 0.01 -0.35 0.04 0.00 -0.07 8 7 -0.00 0.00 -0.00 0.02 0.00 0.00 -0.09 -0.00 0.00 9 8 0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.03 0.03 -0.01 10 8 0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.04 -0.02 0.00 11 6 -0.00 -0.00 -0.01 -0.00 -0.01 0.01 0.00 0.02 -0.05 12 6 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.00 0.03 -0.08 13 6 0.00 0.01 0.00 0.00 0.01 -0.01 0.01 -0.04 0.09 14 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.02 15 1 0.01 0.01 -0.00 0.01 -0.01 0.04 -0.03 0.13 -0.33 16 1 -0.01 0.04 -0.10 -0.02 0.06 -0.14 0.06 -0.25 0.58 17 1 0.00 0.02 -0.06 -0.01 0.06 -0.15 0.05 -0.21 0.56 18 1 -0.04 0.01 0.67 -0.01 0.02 0.33 -0.03 -0.03 0.16 19 1 0.01 -0.00 -0.35 0.03 -0.01 -0.53 -0.04 0.02 -0.15 20 1 0.01 0.01 -0.45 -0.03 -0.01 0.63 0.00 0.02 0.13 28 29 30 A A A Frequencies -- 1015.6984 1034.1015 1067.4883 Red. masses -- 5.1960 1.5186 2.7915 Frc consts -- 3.1583 0.9568 1.8742 IR Inten -- 11.2701 8.6705 6.7718 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 0.00 -0.00 -0.01 -0.00 0.25 0.03 0.01 2 6 0.03 -0.05 0.00 0.00 -0.00 0.00 -0.06 0.16 0.00 3 6 -0.02 0.04 -0.01 -0.00 0.01 -0.01 -0.19 0.04 -0.01 4 6 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.03 -0.06 0.00 5 6 0.05 0.01 0.01 0.01 -0.01 -0.00 -0.02 -0.11 0.00 6 6 -0.08 0.05 -0.01 -0.01 0.01 -0.00 -0.00 -0.08 -0.00 7 1 -0.09 0.05 0.06 -0.00 0.02 0.00 -0.21 -0.40 -0.01 8 7 0.42 0.01 -0.02 0.06 0.00 -0.00 0.04 -0.02 0.00 9 8 -0.15 -0.12 0.03 -0.02 -0.01 0.00 0.02 0.02 -0.00 10 8 -0.17 0.12 -0.01 -0.03 0.02 -0.00 -0.05 0.04 -0.00 11 6 -0.01 0.00 -0.01 -0.00 0.03 -0.07 0.03 0.02 -0.00 12 6 -0.02 0.04 -0.09 0.00 -0.02 0.05 0.01 0.00 0.01 13 6 0.01 -0.06 0.15 -0.01 0.06 -0.15 -0.00 -0.00 0.00 14 8 0.00 0.02 -0.04 0.00 -0.01 0.04 -0.01 0.00 0.00 15 1 -0.02 0.25 -0.60 0.05 -0.26 0.64 -0.02 0.00 -0.02 16 1 0.03 -0.14 0.33 0.03 -0.13 0.29 -0.12 0.02 -0.06 17 1 0.02 -0.08 0.18 0.05 -0.21 0.56 -0.06 0.03 -0.03 18 1 0.02 0.11 0.04 -0.01 0.01 0.07 -0.43 -0.30 0.01 19 1 0.19 -0.06 0.01 0.03 -0.00 -0.03 -0.23 0.19 -0.02 20 1 -0.00 -0.13 -0.04 0.01 -0.02 0.02 0.41 -0.27 0.01 31 32 33 A A A Frequencies -- 1103.3246 1133.1184 1162.4686 Red. masses -- 3.0999 3.1973 2.2574 Frc consts -- 2.2233 2.4187 1.7973 IR Inten -- 26.8169 110.6788 81.1601 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.00 -0.01 -0.04 -0.00 -0.01 -0.03 -0.00 2 6 -0.05 0.13 -0.00 0.03 -0.01 0.00 0.05 -0.01 0.00 3 6 0.10 -0.13 0.01 -0.07 0.03 -0.01 -0.06 -0.03 0.00 4 6 -0.05 0.04 -0.01 0.14 -0.06 0.03 0.11 -0.00 0.00 5 6 -0.04 0.28 -0.01 0.07 0.15 -0.01 0.08 0.11 -0.00 6 6 0.08 -0.13 0.01 -0.09 0.06 -0.00 -0.07 0.06 -0.00 7 1 -0.27 -0.66 -0.04 -0.18 -0.06 -0.02 -0.10 0.03 -0.01 8 7 0.06 0.06 -0.01 -0.05 0.03 0.00 -0.05 0.03 0.00 9 8 -0.09 -0.07 0.01 -0.02 -0.03 0.00 -0.02 -0.02 0.00 10 8 0.07 -0.05 0.00 0.05 -0.03 0.00 0.04 -0.03 0.00 11 6 0.00 0.02 0.01 -0.01 -0.07 -0.05 -0.02 -0.02 -0.01 12 6 0.01 -0.00 -0.00 0.13 0.19 0.07 -0.12 -0.11 -0.04 13 6 -0.00 0.00 -0.00 -0.11 -0.19 -0.07 0.09 0.15 0.05 14 8 -0.00 -0.00 -0.00 0.00 0.03 0.01 -0.00 -0.02 -0.01 15 1 0.00 0.00 0.00 -0.30 -0.21 -0.07 0.22 0.17 0.05 16 1 0.06 -0.01 0.02 0.11 0.20 0.06 -0.50 -0.16 -0.01 17 1 0.14 0.02 0.02 -0.50 -0.12 0.08 0.01 -0.04 0.03 18 1 -0.02 -0.32 -0.01 -0.18 -0.13 0.03 -0.30 -0.39 -0.05 19 1 -0.40 0.15 -0.02 0.43 -0.03 0.01 0.46 -0.04 0.02 20 1 -0.06 0.05 0.01 0.08 -0.24 0.00 0.08 -0.24 0.00 34 35 36 A A A Frequencies -- 1196.6940 1229.2873 1271.4523 Red. masses -- 1.1741 1.6076 1.6766 Frc consts -- 0.9907 1.4313 1.5969 IR Inten -- 2.5823 0.3158 3.7952 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 0.00 -0.00 -0.01 -0.00 0.00 0.03 0.00 2 6 0.04 -0.01 0.00 0.06 0.05 0.00 0.01 -0.03 0.00 3 6 -0.00 0.01 0.00 -0.05 -0.08 -0.00 -0.02 -0.02 0.00 4 6 0.03 -0.01 0.00 -0.15 -0.02 -0.02 0.09 0.10 0.00 5 6 -0.01 -0.04 -0.00 -0.05 -0.00 0.00 0.09 -0.01 0.00 6 6 -0.01 -0.05 -0.00 0.05 0.02 0.00 -0.06 -0.02 -0.00 7 1 -0.25 -0.41 -0.02 0.24 0.29 0.02 -0.10 -0.09 -0.01 8 7 0.01 -0.02 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.01 9 8 0.02 0.02 -0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 10 8 -0.02 0.02 -0.00 0.01 -0.01 0.00 -0.01 0.01 -0.00 11 6 -0.00 -0.01 -0.00 0.02 0.07 0.03 -0.12 0.02 0.02 12 6 0.00 0.00 -0.00 0.04 0.00 -0.00 -0.10 -0.03 -0.01 13 6 0.00 0.00 0.00 -0.02 -0.03 -0.01 -0.02 -0.02 -0.01 14 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.03 0.01 0.00 15 1 -0.00 0.00 0.00 -0.03 -0.03 -0.02 0.20 -0.00 -0.01 16 1 -0.03 -0.00 0.00 0.32 0.05 -0.05 0.89 0.07 -0.05 17 1 -0.06 -0.02 0.01 0.29 0.10 -0.03 0.18 0.01 0.02 18 1 -0.07 -0.10 0.00 -0.27 -0.40 0.01 -0.09 -0.14 0.01 19 1 0.40 -0.02 0.02 0.60 0.03 0.02 -0.13 -0.02 -0.02 20 1 -0.31 0.68 0.00 0.00 -0.02 0.00 0.06 -0.08 0.00 37 38 39 A A A Frequencies -- 1320.6037 1350.3276 1364.2358 Red. masses -- 1.9306 2.1090 2.0703 Frc consts -- 1.9838 2.2658 2.2702 IR Inten -- 19.1888 0.9241 1.3357 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.00 -0.06 0.10 -0.00 0.05 -0.08 0.00 2 6 0.05 -0.04 0.00 0.08 0.02 0.00 -0.10 -0.01 -0.00 3 6 0.03 -0.02 0.00 -0.08 -0.09 -0.01 0.06 0.09 0.00 4 6 0.03 0.21 0.01 -0.09 0.03 -0.01 0.08 -0.10 -0.00 5 6 -0.05 -0.03 -0.00 0.18 -0.02 0.01 -0.09 -0.01 -0.00 6 6 -0.02 -0.06 -0.00 -0.05 -0.06 -0.00 0.03 0.08 0.00 7 1 0.25 0.34 0.02 -0.15 -0.21 -0.02 -0.06 -0.05 0.00 8 7 0.03 -0.02 0.00 -0.03 -0.02 0.00 -0.00 0.03 -0.01 9 8 0.00 0.01 -0.00 0.01 0.01 -0.00 -0.01 -0.01 0.00 10 8 -0.01 0.01 -0.00 -0.01 0.01 -0.00 0.01 -0.01 0.00 11 6 -0.02 -0.12 -0.03 0.03 -0.06 -0.02 0.01 -0.07 -0.03 12 6 0.02 0.08 0.03 -0.01 0.09 0.04 -0.10 0.09 0.05 13 6 -0.01 -0.02 -0.01 -0.01 -0.03 -0.01 -0.02 -0.05 -0.02 14 8 0.00 0.00 0.00 -0.01 0.01 0.00 -0.00 0.03 0.01 15 1 -0.06 -0.02 -0.00 0.03 -0.02 -0.01 0.38 0.00 -0.02 16 1 -0.36 0.04 0.06 -0.33 0.07 0.06 -0.03 0.11 0.04 17 1 0.11 -0.12 -0.04 0.68 -0.05 -0.07 0.83 -0.07 -0.09 18 1 -0.32 -0.57 -0.02 0.21 0.36 0.02 -0.03 -0.06 -0.00 19 1 -0.34 -0.03 -0.02 0.06 0.02 -0.00 0.12 -0.02 0.01 20 1 -0.06 0.16 0.00 0.11 -0.23 0.00 -0.05 0.11 -0.00 40 41 42 A A A Frequencies -- 1439.2811 1459.3515 1487.0931 Red. masses -- 1.2716 3.8246 3.1798 Frc consts -- 1.5520 4.7991 4.1432 IR Inten -- 1.2807 101.9457 14.5314 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.06 -0.04 0.00 0.05 -0.09 0.00 2 6 0.04 0.01 0.00 0.10 0.05 0.01 0.11 0.05 0.01 3 6 -0.03 -0.01 -0.00 -0.09 0.01 -0.01 -0.07 0.04 -0.00 4 6 -0.02 -0.01 0.00 0.04 -0.08 -0.00 0.02 -0.17 -0.01 5 6 0.00 0.01 -0.00 0.05 -0.11 0.00 0.04 0.23 -0.00 6 6 -0.02 -0.04 -0.00 -0.12 -0.10 -0.01 -0.10 -0.08 -0.01 7 1 0.08 0.11 0.01 0.18 0.36 0.02 0.25 0.46 0.01 8 7 0.00 0.02 -0.00 -0.01 0.33 -0.03 -0.01 -0.20 0.03 9 8 -0.01 -0.01 0.00 -0.09 -0.10 0.02 0.05 0.05 -0.01 10 8 0.01 -0.01 0.00 0.10 -0.08 0.01 -0.05 0.04 -0.01 11 6 0.05 0.01 -0.00 -0.01 0.02 0.00 0.01 0.03 0.00 12 6 0.02 -0.02 -0.01 -0.04 -0.00 0.00 -0.04 0.00 0.01 13 6 -0.03 -0.06 -0.02 0.01 0.03 0.01 0.01 0.01 0.01 14 8 -0.05 0.06 0.03 0.02 -0.02 -0.01 0.01 -0.01 -0.00 15 1 0.93 0.03 -0.05 -0.32 -0.00 0.02 -0.16 0.00 0.01 16 1 -0.06 -0.02 -0.01 0.10 0.02 -0.02 0.08 0.02 -0.01 17 1 -0.26 0.00 0.02 0.14 0.02 -0.01 0.24 0.03 0.01 18 1 0.01 0.05 0.00 0.03 0.22 0.01 -0.06 0.09 0.00 19 1 -0.08 0.02 -0.00 -0.31 0.08 -0.02 -0.39 0.09 -0.02 20 1 -0.03 0.08 0.00 -0.22 0.52 -0.00 -0.24 0.47 -0.00 43 44 45 A A A Frequencies -- 1516.9415 1597.1987 1636.1796 Red. masses -- 2.5152 5.0712 5.0603 Frc consts -- 3.4101 7.6221 7.9815 IR Inten -- 4.8482 1.7447 23.7543 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.10 0.00 -0.22 0.26 -0.01 -0.04 -0.23 -0.00 2 6 -0.11 0.04 -0.01 0.28 -0.12 0.01 0.20 0.12 0.01 3 6 -0.05 -0.14 -0.00 -0.08 0.12 -0.00 -0.21 -0.22 -0.01 4 6 0.17 0.05 0.01 0.12 -0.18 0.00 0.14 0.12 0.01 5 6 -0.16 0.07 -0.01 -0.24 0.02 -0.01 -0.15 -0.06 -0.01 6 6 -0.01 -0.15 -0.00 0.15 -0.07 0.01 0.13 0.27 0.01 7 1 0.32 0.32 0.02 0.07 -0.21 -0.00 -0.25 -0.28 -0.01 8 7 0.04 -0.01 0.00 0.03 0.03 0.00 0.01 -0.03 -0.00 9 8 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.01 -0.00 10 8 -0.01 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.00 0.00 11 6 -0.02 -0.03 -0.01 0.03 0.01 -0.01 -0.08 -0.00 0.00 12 6 -0.03 0.01 0.00 -0.06 0.01 0.01 0.06 -0.01 -0.01 13 6 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.01 0.00 0.00 14 8 0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 15 1 -0.04 0.01 0.01 -0.06 0.01 0.01 0.06 0.01 0.00 16 1 -0.00 0.00 0.02 0.09 0.03 -0.01 -0.10 -0.04 0.01 17 1 0.00 -0.04 0.01 0.12 -0.00 0.01 0.08 -0.01 0.02 18 1 0.37 0.48 0.01 -0.24 -0.09 -0.01 0.21 0.43 0.00 19 1 0.51 0.02 0.02 -0.43 -0.10 -0.03 -0.32 0.16 -0.02 20 1 0.16 -0.06 0.01 0.16 -0.52 0.00 -0.27 0.19 -0.01 46 47 48 A A A Frequencies -- 1667.8299 1784.0349 2909.0943 Red. masses -- 4.9720 9.4277 1.0840 Frc consts -- 8.1486 17.6792 5.4052 IR Inten -- 47.7536 376.0417 107.4330 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 2 6 0.03 0.03 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 3 6 -0.02 -0.07 -0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 4 6 -0.07 0.07 0.01 0.03 0.01 0.00 -0.00 0.00 0.00 5 6 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 6 6 0.02 0.05 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 7 1 -0.05 -0.05 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 8 7 -0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 9 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 8 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 11 6 0.41 -0.10 -0.07 -0.04 -0.01 0.00 -0.00 0.00 0.00 12 6 -0.38 0.09 0.07 -0.05 0.02 0.01 0.00 0.00 -0.00 13 6 0.01 0.01 0.00 0.64 -0.21 -0.13 0.00 -0.08 -0.03 14 8 0.04 -0.01 -0.01 -0.42 0.16 0.09 0.00 -0.00 -0.00 15 1 -0.21 -0.01 0.01 -0.41 -0.27 -0.08 -0.08 0.92 0.37 16 1 0.40 0.22 0.04 0.24 0.02 -0.01 0.00 -0.01 -0.00 17 1 -0.60 -0.13 -0.03 -0.01 0.01 -0.00 -0.01 -0.01 -0.00 18 1 0.04 0.01 0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 1 0.00 0.03 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 1 -0.05 0.03 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3170.3813 3198.3103 3203.2789 Red. masses -- 1.0880 1.0900 1.0869 Frc consts -- 6.4432 6.5690 6.5708 IR Inten -- 2.8207 3.9713 1.1207 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.05 0.03 0.00 2 6 -0.00 0.00 -0.00 -0.00 -0.02 -0.00 -0.00 -0.06 -0.00 3 6 0.00 -0.00 -0.00 -0.02 0.01 -0.00 -0.02 0.01 -0.00 4 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 5 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 6 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 7 1 0.01 -0.01 0.00 0.02 -0.02 0.00 0.14 -0.09 0.01 8 7 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 10 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 11 6 0.00 -0.08 -0.03 -0.00 -0.01 -0.00 0.00 0.00 0.00 12 6 -0.00 0.01 0.00 0.01 -0.07 -0.03 -0.00 0.02 0.01 13 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 14 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 15 1 0.00 0.01 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 16 1 0.01 -0.08 -0.03 -0.07 0.85 0.37 0.02 -0.26 -0.11 17 1 0.01 0.93 0.35 -0.00 0.09 0.03 0.00 -0.02 -0.01 18 1 -0.02 0.01 -0.00 0.22 -0.15 0.02 0.21 -0.14 0.02 19 1 -0.00 -0.00 0.00 0.01 0.20 0.00 0.03 0.65 0.00 20 1 -0.00 -0.00 -0.00 -0.10 -0.05 -0.01 -0.56 -0.28 -0.03 52 53 54 A A A Frequencies -- 3214.5077 3224.8531 3233.7024 Red. masses -- 1.0901 1.0941 1.0945 Frc consts -- 6.6363 6.7039 6.7431 IR Inten -- 8.6672 9.4058 1.1797 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.00 0.02 0.01 0.00 -0.03 -0.02 -0.00 2 6 0.00 -0.04 -0.00 0.00 0.05 0.00 0.00 -0.02 -0.00 3 6 -0.04 0.03 -0.00 -0.05 0.03 -0.00 0.01 -0.01 0.00 4 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 5 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.02 -0.01 0.00 -0.02 0.01 -0.00 -0.07 0.05 -0.00 7 1 -0.21 0.14 -0.01 0.24 -0.16 0.01 0.75 -0.51 0.04 8 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 11 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 6 -0.00 0.01 0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 13 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 14 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 1 0.01 -0.15 -0.06 0.01 -0.11 -0.05 -0.00 0.01 0.01 17 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 18 1 0.47 -0.31 0.04 0.61 -0.40 0.05 -0.10 0.07 -0.01 19 1 0.02 0.40 0.00 -0.03 -0.58 -0.00 0.01 0.17 0.00 20 1 0.58 0.29 0.03 -0.17 -0.08 -0.01 0.32 0.16 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 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: 177.04259 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1509.474932 3529.565388 5020.119672 X 0.999707 0.024098 0.002102 Y -0.024108 0.999697 0.004936 Z -0.001982 -0.004986 0.999986 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05738 0.02454 0.01725 Rotational constants (GHZ): 1.19561 0.51132 0.35950 Zero-point vibrational energy 373991.7 (Joules/Mol) 89.38615 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 64.63 85.25 133.43 153.42 197.27 (Kelvin) 233.77 294.49 345.52 412.21 441.18 511.20 570.33 669.96 743.17 773.31 859.29 873.81 897.84 1027.61 1101.26 1108.89 1232.26 1239.18 1266.35 1378.81 1421.31 1439.09 1461.36 1487.84 1535.88 1587.44 1630.30 1672.53 1721.78 1768.67 1829.34 1900.05 1942.82 1962.83 2070.80 2099.68 2139.60 2182.54 2298.01 2354.10 2399.64 2566.83 4185.54 4561.47 4601.66 4608.80 4624.96 4639.84 4652.58 Zero-point correction= 0.142446 (Hartree/Particle) Thermal correction to Energy= 0.154247 Thermal correction to Enthalpy= 0.155191 Thermal correction to Gibbs Free Energy= 0.102263 Sum of electronic and zero-point Energies= -627.238981 Sum of electronic and thermal Energies= -627.227180 Sum of electronic and thermal Enthalpies= -627.226236 Sum of electronic and thermal Free Energies= -627.279164 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 96.791 42.630 111.396 Electronic 0.000 0.000 2.183 Translational 0.889 2.981 41.421 Rotational 0.889 2.981 31.659 Vibrational 95.014 36.668 36.133 Vibration 1 0.595 1.979 5.029 Vibration 2 0.597 1.974 4.482 Vibration 3 0.602 1.954 3.601 Vibration 4 0.606 1.944 3.329 Vibration 5 0.614 1.916 2.844 Vibration 6 0.623 1.888 2.521 Vibration 7 0.640 1.833 2.091 Vibration 8 0.657 1.779 1.802 Vibration 9 0.684 1.699 1.495 Vibration 10 0.697 1.661 1.380 Vibration 11 0.731 1.564 1.143 Vibration 12 0.763 1.478 0.976 Vibration 13 0.823 1.326 0.750 Vibration 14 0.872 1.213 0.618 Vibration 15 0.892 1.167 0.571 Vibration 16 0.955 1.038 0.454 Vibration 17 0.966 1.016 0.437 Q Log10(Q) Ln(Q) Total Bot 0.916569D-47 -47.037835 -108.308618 Total V=0 0.303860D+19 18.482674 42.557930 Vib (Bot) 0.178237D-61 -61.749003 -142.182334 Vib (Bot) 1 0.460409D+01 0.663144 1.526946 Vib (Bot) 2 0.348564D+01 0.542283 1.248653 Vib (Bot) 3 0.221589D+01 0.345548 0.795654 Vib (Bot) 4 0.192204D+01 0.283763 0.653388 Vib (Bot) 5 0.148413D+01 0.171473 0.394830 Vib (Bot) 6 0.124330D+01 0.094577 0.217771 Vib (Bot) 7 0.972431D+00 -0.012141 -0.027956 Vib (Bot) 8 0.816448D+00 -0.088071 -0.202791 Vib (Bot) 9 0.668747D+00 -0.174738 -0.402349 Vib (Bot) 10 0.617876D+00 -0.209099 -0.481468 Vib (Bot) 11 0.517478D+00 -0.286108 -0.658789 Vib (Bot) 12 0.450819D+00 -0.345998 -0.796690 Vib (Bot) 13 0.363559D+00 -0.439425 -1.011813 Vib (Bot) 14 0.313490D+00 -0.503777 -1.159989 Vib (Bot) 15 0.295480D+00 -0.529472 -1.219155 Vib (Bot) 16 0.250726D+00 -0.600800 -1.383393 Vib (Bot) 17 0.244009D+00 -0.612594 -1.410551 Vib (V=0) 0.590889D+04 3.771506 8.684214 Vib (V=0) 1 0.513116D+01 0.710216 1.635333 Vib (V=0) 2 0.402132D+01 0.604369 1.391611 Vib (V=0) 3 0.277160D+01 0.442731 1.019425 Vib (V=0) 4 0.248601D+01 0.395503 0.910680 Vib (V=0) 5 0.206609D+01 0.315150 0.725660 Vib (V=0) 6 0.184008D+01 0.264836 0.609806 Vib (V=0) 7 0.159345D+01 0.202337 0.465898 Vib (V=0) 8 0.145739D+01 0.163575 0.376644 Vib (V=0) 9 0.133500D+01 0.125481 0.288930 Vib (V=0) 10 0.129484D+01 0.112216 0.258387 Vib (V=0) 11 0.121957D+01 0.086207 0.198500 Vib (V=0) 12 0.117323D+01 0.069383 0.159760 Vib (V=0) 13 0.111820D+01 0.048521 0.111723 Vib (V=0) 14 0.109015D+01 0.037486 0.086314 Vib (V=0) 15 0.108078D+01 0.033738 0.077685 Vib (V=0) 16 0.105934D+01 0.025036 0.057648 Vib (V=0) 17 0.105636D+01 0.023813 0.054832 Electronic 0.300000D+01 0.477121 1.098612 Translational 0.925914D+08 7.966571 18.343707 Rotational 0.185130D+07 6.267476 14.431397 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006802 -0.000004554 0.000004512 2 6 0.000004814 0.000001573 -0.000002375 3 6 -0.000009844 0.000000496 0.000003952 4 6 0.000020209 -0.000000666 -0.000018708 5 6 -0.000004274 0.000010928 0.000010832 6 6 0.000019547 -0.000007076 -0.000008795 7 1 -0.000003274 0.000001209 0.000001243 8 7 0.000007604 -0.000001648 0.000025868 9 8 -0.000016768 0.000001102 0.000001237 10 8 -0.000004164 -0.000002034 -0.000019959 11 6 -0.000008216 0.000012422 -0.000006470 12 6 0.000005511 -0.000005638 0.000013032 13 6 -0.000000238 -0.000010883 0.000011810 14 8 -0.000001567 0.000005973 -0.000015421 15 1 -0.000003629 0.000001752 0.000002328 16 1 0.000006249 0.000001283 0.000002335 17 1 0.000001432 -0.000006412 -0.000001061 18 1 -0.000005644 -0.000000480 -0.000004775 19 1 -0.000001407 0.000000527 0.000000193 20 1 0.000000462 0.000002126 0.000000223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025868 RMS 0.000008569 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019718 RMS 0.000006124 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 --- 0.00182 0.00320 0.00818 0.00928 0.01270 Eigenvalues --- 0.01648 0.01752 0.02009 0.02072 0.02195 Eigenvalues --- 0.02344 0.02446 0.02621 0.02667 0.02704 Eigenvalues --- 0.02819 0.07611 0.10329 0.11147 0.11759 Eigenvalues --- 0.12501 0.12600 0.12796 0.14084 0.14747 Eigenvalues --- 0.16213 0.17754 0.18765 0.19113 0.19270 Eigenvalues --- 0.21849 0.22479 0.23362 0.25684 0.29670 Eigenvalues --- 0.30276 0.30606 0.32021 0.34788 0.35473 Eigenvalues --- 0.36274 0.36360 0.36523 0.36641 0.37354 Eigenvalues --- 0.39892 0.43710 0.44386 0.47150 0.50984 Eigenvalues --- 0.52676 0.56199 0.58176 0.85206 Angle between quadratic step and forces= 71.20 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015575 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65088 -0.00000 0.00000 -0.00001 -0.00001 2.65087 R2 2.61518 0.00000 0.00000 0.00002 0.00002 2.61520 R3 2.05164 -0.00000 0.00000 -0.00000 -0.00000 2.05164 R4 2.62643 -0.00000 0.00000 -0.00001 -0.00001 2.62642 R5 2.05134 0.00000 0.00000 0.00001 0.00001 2.05135 R6 2.65896 0.00001 0.00000 0.00003 0.00003 2.65899 R7 2.05018 -0.00000 0.00000 -0.00001 -0.00001 2.05018 R8 2.69475 -0.00001 0.00000 -0.00004 -0.00004 2.69471 R9 2.76264 0.00000 0.00000 -0.00001 -0.00001 2.76263 R10 2.66590 -0.00001 0.00000 -0.00003 -0.00003 2.66587 R11 2.61241 -0.00002 0.00000 0.00003 0.00003 2.61244 R12 2.04848 -0.00000 0.00000 -0.00001 -0.00001 2.04847 R13 2.46237 -0.00002 0.00000 -0.00005 -0.00005 2.46232 R14 2.46549 0.00002 0.00000 0.00008 0.00008 2.46557 R15 2.55289 0.00002 0.00000 0.00002 0.00002 2.55291 R16 2.05643 -0.00000 0.00000 -0.00000 -0.00000 2.05643 R17 2.77313 -0.00001 0.00000 -0.00001 -0.00001 2.77312 R18 2.05447 -0.00000 0.00000 -0.00001 -0.00001 2.05446 R19 2.30154 -0.00002 0.00000 -0.00002 -0.00002 2.30152 R20 2.10336 -0.00000 0.00000 -0.00001 -0.00001 2.10336 A1 2.09534 -0.00000 0.00000 -0.00001 -0.00001 2.09532 A2 2.10100 0.00000 0.00000 0.00000 0.00000 2.10101 A3 2.08684 0.00000 0.00000 0.00001 0.00001 2.08685 A4 2.09421 0.00000 0.00000 0.00002 0.00002 2.09423 A5 2.09805 -0.00000 0.00000 -0.00001 -0.00001 2.09805 A6 2.09083 -0.00000 0.00000 -0.00001 -0.00001 2.09082 A7 2.13525 -0.00000 0.00000 -0.00000 -0.00000 2.13525 A8 2.08286 -0.00001 0.00000 -0.00004 -0.00004 2.08283 A9 2.06453 0.00001 0.00000 0.00004 0.00004 2.06457 A10 2.02985 -0.00001 0.00000 -0.00003 -0.00003 2.02982 A11 2.11273 0.00001 0.00000 0.00003 0.00003 2.11276 A12 2.14019 -0.00000 0.00000 0.00000 0.00000 2.14019 A13 2.12331 0.00001 0.00000 0.00005 0.00005 2.12336 A14 2.13026 -0.00000 0.00000 -0.00002 -0.00002 2.13024 A15 2.02953 -0.00001 0.00000 -0.00003 -0.00003 2.02950 A16 2.08831 -0.00000 0.00000 -0.00002 -0.00002 2.08829 A17 2.11852 -0.00000 0.00000 -0.00002 -0.00002 2.11850 A18 2.07622 0.00001 0.00000 0.00004 0.00004 2.07626 A19 2.24412 -0.00001 0.00000 -0.00006 -0.00006 2.24406 A20 2.18695 -0.00000 0.00000 -0.00009 -0.00009 2.18686 A21 1.82948 0.00001 0.00000 0.00002 0.00002 1.82950 A22 2.20287 0.00002 0.00000 0.00008 0.00008 2.20295 A23 2.03500 -0.00001 0.00000 -0.00002 -0.00002 2.03498 A24 2.04530 -0.00001 0.00000 -0.00006 -0.00006 2.04524 A25 2.10686 -0.00000 0.00000 -0.00004 -0.00004 2.10682 A26 2.14860 0.00001 0.00000 0.00006 0.00006 2.14866 A27 2.02762 -0.00000 0.00000 -0.00002 -0.00002 2.02759 A28 2.16469 0.00000 0.00000 0.00002 0.00002 2.16471 A29 2.00507 -0.00000 0.00000 -0.00002 -0.00002 2.00505 A30 2.11343 -0.00000 0.00000 0.00000 0.00000 2.11343 D1 0.00533 -0.00000 0.00000 -0.00003 -0.00003 0.00530 D2 3.13231 -0.00000 0.00000 0.00000 0.00000 3.13232 D3 -3.13835 0.00000 0.00000 0.00000 0.00000 -3.13835 D4 -0.01136 0.00000 0.00000 0.00004 0.00004 -0.01133 D5 0.00414 -0.00000 0.00000 -0.00001 -0.00001 0.00413 D6 3.12757 0.00000 0.00000 0.00002 0.00002 3.12758 D7 -3.13538 -0.00000 0.00000 -0.00005 -0.00005 -3.13543 D8 -0.01196 -0.00000 0.00000 -0.00002 -0.00002 -0.01198 D9 -0.00473 0.00000 0.00000 0.00003 0.00003 -0.00469 D10 3.10097 0.00000 0.00000 0.00008 0.00008 3.10105 D11 -3.13177 0.00000 0.00000 0.00000 0.00000 -3.13177 D12 -0.02608 0.00000 0.00000 0.00005 0.00005 -0.02603 D13 -0.00514 0.00000 0.00000 0.00001 0.00001 -0.00514 D14 3.10609 0.00000 0.00000 0.00008 0.00008 3.10617 D15 -3.11120 -0.00000 0.00000 -0.00004 -0.00004 -3.11123 D16 0.00004 0.00000 0.00000 0.00003 0.00003 0.00007 D17 0.01479 -0.00000 0.00000 -0.00006 -0.00006 0.01473 D18 3.14118 0.00000 0.00000 0.00001 0.00001 3.14119 D19 -3.09593 -0.00000 0.00000 -0.00012 -0.00012 -3.09605 D20 0.03047 0.00000 0.00000 -0.00006 -0.00006 0.03041 D21 0.38694 0.00000 0.00000 -0.00005 -0.00005 0.38689 D22 -2.74731 -0.00000 0.00000 -0.00026 -0.00026 -2.74758 D23 -2.78697 0.00000 0.00000 0.00002 0.00002 -2.78695 D24 0.36197 -0.00000 0.00000 -0.00019 -0.00019 0.36177 D25 -0.01458 0.00000 0.00000 0.00006 0.00006 -0.01452 D26 -3.13844 0.00000 0.00000 0.00003 0.00003 -3.13841 D27 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D28 0.01751 -0.00000 0.00000 -0.00003 -0.00003 0.01748 D29 0.25254 -0.00000 0.00000 0.00046 0.00046 0.25299 D30 3.13185 -0.00000 0.00000 -0.00029 -0.00029 3.13156 D31 -2.90348 0.00000 0.00000 0.00052 0.00052 -2.90296 D32 -0.02416 -0.00000 0.00000 -0.00023 -0.00023 -0.02439 D33 -3.10633 -0.00000 0.00000 -0.00016 -0.00016 -3.10649 D34 0.05188 -0.00000 0.00000 -0.00012 -0.00012 0.05176 D35 0.02788 0.00000 0.00000 0.00005 0.00005 0.02794 D36 -3.09709 0.00000 0.00000 0.00009 0.00009 -3.09700 D37 3.13327 -0.00000 0.00000 0.00015 0.00015 3.13342 D38 -0.00838 0.00000 0.00000 0.00019 0.00019 -0.00819 D39 -0.02383 -0.00000 0.00000 0.00012 0.00012 -0.02372 D40 3.11771 0.00000 0.00000 0.00016 0.00016 3.11786 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000516 0.001800 YES RMS Displacement 0.000156 0.001200 YES Predicted change in Energy=-9.260003D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4028 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3839 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0857 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3898 -DE/DX = 0.0 ! ! R5 R(2,19) 1.0855 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4071 -DE/DX = 0.0 ! ! R7 R(3,18) 1.0849 -DE/DX = 0.0 ! ! R8 R(4,5) 1.426 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4619 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4107 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3824 -DE/DX = 0.0 ! ! R12 R(6,7) 1.084 -DE/DX = 0.0 ! ! R13 R(8,9) 1.303 -DE/DX = 0.0 ! ! R14 R(8,10) 1.3047 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3509 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0882 -DE/DX = 0.0 ! ! R17 R(12,13) 1.4675 -DE/DX = 0.0 ! ! R18 R(12,16) 1.0872 -DE/DX = 0.0 ! ! R19 R(13,14) 1.2179 -DE/DX = 0.0 ! ! R20 R(13,15) 1.1131 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0539 -DE/DX = 0.0 ! ! A2 A(2,1,20) 120.3787 -DE/DX = 0.0 ! ! A3 A(6,1,20) 119.5673 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.9894 -DE/DX = 0.0 ! ! A5 A(1,2,19) 120.2096 -DE/DX = 0.0 ! ! A6 A(3,2,19) 119.7958 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.341 -DE/DX = 0.0 ! ! A8 A(2,3,18) 119.3391 -DE/DX = 0.0 ! ! A9 A(4,3,18) 118.289 -DE/DX = 0.0 ! ! A10 A(3,4,5) 116.3018 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0505 -DE/DX = 0.0 ! ! A12 A(5,4,11) 122.6236 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6567 -DE/DX = 0.0 ! ! A14 A(4,5,8) 122.0547 -DE/DX = 0.0 ! ! A15 A(6,5,8) 116.2832 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.6513 -DE/DX = 0.0 ! ! A17 A(1,6,7) 121.3822 -DE/DX = 0.0 ! ! A18 A(5,6,7) 118.9585 -DE/DX = 0.0 ! ! A19 A(5,8,9) 128.5785 -DE/DX = 0.0 ! ! A20 A(5,8,10) 125.303 -DE/DX = 0.0 ! ! A21 A(9,8,10) 104.8214 -DE/DX = 0.0 ! ! A22 A(4,11,12) 126.215 -DE/DX = 0.0 ! ! A23 A(4,11,17) 116.5967 -DE/DX = 0.0 ! ! A24 A(12,11,17) 117.187 -DE/DX = 0.0 ! ! A25 A(11,12,13) 120.7141 -DE/DX = 0.0 ! ! A26 A(11,12,16) 123.1056 -DE/DX = 0.0 ! ! A27 A(13,12,16) 116.1739 -DE/DX = 0.0 ! ! A28 A(12,13,14) 124.0276 -DE/DX = 0.0 ! ! A29 A(12,13,15) 114.8821 -DE/DX = 0.0 ! ! A30 A(14,13,15) 121.0903 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.3052 -DE/DX = 0.0 ! ! D2 D(6,1,2,19) 179.4684 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) -179.8141 -DE/DX = 0.0 ! ! D4 D(20,1,2,19) -0.651 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2374 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.1964 -DE/DX = 0.0 ! ! D7 D(20,1,6,5) -179.6442 -DE/DX = 0.0 ! ! D8 D(20,1,6,7) -0.6852 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.2708 -DE/DX = 0.0 ! ! D10 D(1,2,3,18) 177.6723 -DE/DX = 0.0 ! ! D11 D(19,2,3,4) -179.4374 -DE/DX = 0.0 ! ! D12 D(19,2,3,18) -1.4943 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.2948 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 177.9659 -DE/DX = 0.0 ! ! D15 D(18,3,4,5) -178.2585 -DE/DX = 0.0 ! ! D16 D(18,3,4,11) 0.0022 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.8472 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 179.9766 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) -177.3835 -DE/DX = 0.0 ! ! D20 D(11,4,5,8) 1.7459 -DE/DX = 0.0 ! ! D21 D(3,4,11,12) 22.17 -DE/DX = 0.0 ! ! D22 D(3,4,11,17) -157.4094 -DE/DX = 0.0 ! ! D23 D(5,4,11,12) -159.6814 -DE/DX = 0.0 ! ! D24 D(5,4,11,17) 20.7392 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.8353 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.8196 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 179.9877 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 1.0034 -DE/DX = 0.0 ! ! D29 D(4,5,8,9) 14.4693 -DE/DX = 0.0 ! ! D30 D(4,5,8,10) 179.442 -DE/DX = 0.0 ! ! D31 D(6,5,8,9) -166.3572 -DE/DX = 0.0 ! ! D32 D(6,5,8,10) -1.3845 -DE/DX = 0.0 ! ! D33 D(4,11,12,13) -177.9796 -DE/DX = 0.0 ! ! D34 D(4,11,12,16) 2.9724 -DE/DX = 0.0 ! ! D35 D(17,11,12,13) 1.5976 -DE/DX = 0.0 ! ! D36 D(17,11,12,16) -177.4503 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) 179.5231 -DE/DX = 0.0 ! ! D38 D(11,12,13,15) -0.48 -DE/DX = 0.0 ! ! D39 D(16,12,13,14) -1.3655 -DE/DX = 0.0 ! ! D40 D(16,12,13,15) 178.6314 -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 0.199672D+01 0.507516D+01 0.169289D+02 x -0.186438D+01 -0.473878D+01 -0.158069D+02 y 0.395038D+00 0.100409D+01 0.334927D+01 z -0.595761D+00 -0.151427D+01 -0.505107D+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 0.129601D+03 0.192049D+02 0.213684D+02 aniso 0.147003D+03 0.217836D+02 0.242375D+02 xx 0.158920D+03 0.235495D+02 0.262023D+02 yx -0.629704D+01 -0.933124D+00 -0.103824D+01 yy 0.429981D+02 0.637166D+01 0.708943D+01 zx 0.327481D+02 0.485277D+01 0.539944D+01 zy -0.164491D+02 -0.243751D+01 -0.271209D+01 zz 0.186886D+03 0.276937D+02 0.308134D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.10944454 -0.11713628 -0.10000877 6 -2.39819276 -0.53616409 -0.85057642 6 -2.94734075 -1.04592960 -3.36785413 6 -1.06343238 -1.15325742 -5.24119897 6 1.46268133 -0.69608199 -4.42180950 6 2.03633014 -0.19906546 -1.86624278 1 3.98513560 0.14257275 -1.33549132 7 3.48651732 -0.74710071 -6.07291818 8 3.46123032 -0.70308009 -8.53476773 8 5.83729589 -0.32842876 -5.45875534 6 -1.69053688 -1.77586187 -7.85869715 6 -3.98039692 -1.53060993 -8.96035486 6 -4.37579726 -2.30603839 -11.59334060 8 -6.39177562 -2.15076981 -12.69279878 1 -2.66896413 -3.06899066 -12.55706472 1 -5.61140987 -0.73866936 -7.99419908 1 -0.16407586 -2.51833358 -9.01953567 1 -4.88417557 -1.43781143 -3.91407424 1 -3.91146167 -0.48913301 0.53355106 1 0.55258908 0.27642338 1.86416220 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.199672D+01 0.507516D+01 0.169289D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.199672D+01 0.507516D+01 0.169289D+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 0.129601D+03 0.192049D+02 0.213684D+02 aniso 0.147003D+03 0.217836D+02 0.242375D+02 xx 0.164647D+03 0.243981D+02 0.271465D+02 yx 0.110853D+02 0.164267D+01 0.182772D+01 yy 0.447701D+02 0.663425D+01 0.738160D+01 zx 0.340334D+02 0.504324D+01 0.561136D+01 zy 0.216923D+02 0.321447D+01 0.357658D+01 zz 0.179387D+03 0.265825D+02 0.295770D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-32\Freq\UB3LYP\6-31G(d)\C9H7N1O3(3)\PLAMPKIN\03-Apr -2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-31G( d) Freq\\C9H7O3N - anti anti - C1\\0,3\C,0.0772601814,0.0578869694,-0. 0260230027\C,0.0437305533,0.0055602475,1.3753865584\C,1.2304409782,-0. 0377060959,2.0975460555\C,2.4916533102,-0.0369105621,1.4737201913\C,2. 4915176864,0.0044342385,0.0483212269\C,1.2911077149,0.0600969837,-0.69 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A COMPUTER IS LIKE A HORSE, IT WILL SENSE WEAKNESS. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 27 minutes 39.6 seconds. Elapsed time: 0 days 0 hours 1 minutes 10.7 seconds. File lengths (MBytes): RWF= 213 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 3 17:11:25 2024. -----Kestrel cluster job statistics----- Time info: real 5m3.463s user 115m11.034s sys 0m29.213s Disk space usage: 44K /scratch/305136.kestrel.chem.wisc.edu