Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556257/Gau-4268.inp" -scrdir="/scratch/webmo-13362/556257/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 4269. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 24-Dec-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------- C9H9O4N ethyl meta nitrobenzoate -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 O 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 C 7 B7 6 A6 1 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 C 11 B11 10 A10 9 D9 0 C 8 B12 9 A11 10 D10 0 H 13 B13 8 A12 9 D11 0 H 12 B14 13 A13 8 D12 0 H 11 B15 10 A14 9 D13 0 N 10 B16 11 A15 12 D14 0 O 17 B17 10 A16 11 D15 0 O 17 B18 10 A17 11 D16 0 H 9 B19 10 A18 11 D17 0 O 7 B20 8 A19 9 D18 0 H 1 B21 2 A20 3 D19 0 H 1 B22 2 A21 3 D20 0 Variables: B1 1.54 B2 1.09 B3 1.09 B4 1.09 B5 1.5 B6 1.5 B7 1.54 B8 1.4245 B9 1.4245 B10 1.4245 B11 1.4245 B12 1.4245 B13 1.09 B14 1.09 B15 1.09 B16 1.52 B17 1.258 B18 1.48 B19 1.09 B20 1.275 B21 1.09 B22 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 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. A19 120. A20 109.47122 A21 109.47122 D1 120. D2 -120. D3 -180. D4 180. D5 -180. D6 180. D7 -180. D8 0. D9 0. D10 0. D11 -180. D12 -180. D13 180. D14 180. D15 180. D16 0. D17 -180. D18 0. D19 60. D20 -60. 6 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,6) 1.5 estimate D2E/DX2 ! ! R3 R(1,22) 1.09 estimate D2E/DX2 ! ! R4 R(1,23) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.09 estimate D2E/DX2 ! ! R6 R(2,4) 1.09 estimate D2E/DX2 ! ! R7 R(2,5) 1.09 estimate D2E/DX2 ! ! R8 R(6,7) 1.5 estimate D2E/DX2 ! ! R9 R(7,8) 1.54 estimate D2E/DX2 ! ! R10 R(7,21) 1.275 estimate D2E/DX2 ! ! R11 R(8,9) 1.4245 estimate D2E/DX2 ! ! R12 R(8,13) 1.4245 estimate D2E/DX2 ! ! R13 R(9,10) 1.4245 estimate D2E/DX2 ! ! R14 R(9,20) 1.09 estimate D2E/DX2 ! ! R15 R(10,11) 1.4245 estimate D2E/DX2 ! ! R16 R(10,17) 1.52 estimate D2E/DX2 ! ! R17 R(11,12) 1.4245 estimate D2E/DX2 ! ! R18 R(11,16) 1.09 estimate D2E/DX2 ! ! R19 R(12,13) 1.4245 estimate D2E/DX2 ! ! R20 R(12,15) 1.09 estimate D2E/DX2 ! ! R21 R(13,14) 1.09 estimate D2E/DX2 ! ! R22 R(17,18) 1.258 estimate D2E/DX2 ! ! R23 R(17,19) 1.48 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,22) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,23) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,22) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,23) 109.4712 estimate D2E/DX2 ! ! A6 A(22,1,23) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A13 A(1,6,7) 120.0 estimate D2E/DX2 ! ! A14 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A15 A(6,7,21) 120.0 estimate D2E/DX2 ! ! A16 A(8,7,21) 120.0 estimate D2E/DX2 ! ! A17 A(7,8,9) 120.0 estimate D2E/DX2 ! ! A18 A(7,8,13) 120.0 estimate D2E/DX2 ! ! A19 A(9,8,13) 120.0 estimate D2E/DX2 ! ! A20 A(8,9,10) 120.0 estimate D2E/DX2 ! ! A21 A(8,9,20) 120.0 estimate D2E/DX2 ! ! A22 A(10,9,20) 120.0 estimate D2E/DX2 ! ! A23 A(9,10,11) 120.0 estimate D2E/DX2 ! ! A24 A(9,10,17) 120.0 estimate D2E/DX2 ! ! A25 A(11,10,17) 120.0 estimate D2E/DX2 ! ! A26 A(10,11,12) 120.0 estimate D2E/DX2 ! ! A27 A(10,11,16) 120.0 estimate D2E/DX2 ! ! A28 A(12,11,16) 120.0 estimate D2E/DX2 ! ! A29 A(11,12,13) 120.0 estimate D2E/DX2 ! ! A30 A(11,12,15) 120.0 estimate D2E/DX2 ! ! A31 A(13,12,15) 120.0 estimate D2E/DX2 ! ! A32 A(8,13,12) 120.0 estimate D2E/DX2 ! ! A33 A(8,13,14) 120.0 estimate D2E/DX2 ! ! A34 A(12,13,14) 120.0 estimate D2E/DX2 ! ! A35 A(10,17,18) 120.0 estimate D2E/DX2 ! ! A36 A(10,17,19) 120.0 estimate D2E/DX2 ! ! A37 A(18,17,19) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 60.0 estimate D2E/DX2 ! ! D4 D(22,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(22,1,2,4) 180.0 estimate D2E/DX2 ! ! D6 D(22,1,2,5) -60.0 estimate D2E/DX2 ! ! D7 D(23,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(23,1,2,4) 60.0 estimate D2E/DX2 ! ! D9 D(23,1,2,5) -180.0 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D11 D(22,1,6,7) -60.0 estimate D2E/DX2 ! ! D12 D(23,1,6,7) 60.0 estimate D2E/DX2 ! ! D13 D(1,6,7,8) -180.0 estimate D2E/DX2 ! ! D14 D(1,6,7,21) 0.0 estimate D2E/DX2 ! ! D15 D(6,7,8,9) 180.0 estimate D2E/DX2 ! ! D16 D(6,7,8,13) 0.0 estimate D2E/DX2 ! ! D17 D(21,7,8,9) 0.0 estimate D2E/DX2 ! ! D18 D(21,7,8,13) 180.0 estimate D2E/DX2 ! ! D19 D(7,8,9,10) 180.0 estimate D2E/DX2 ! ! D20 D(7,8,9,20) 0.0 estimate D2E/DX2 ! ! D21 D(13,8,9,10) 0.0 estimate D2E/DX2 ! ! D22 D(13,8,9,20) 180.0 estimate D2E/DX2 ! ! D23 D(7,8,13,12) -180.0 estimate D2E/DX2 ! ! D24 D(7,8,13,14) 0.0 estimate D2E/DX2 ! ! D25 D(9,8,13,12) 0.0 estimate D2E/DX2 ! ! D26 D(9,8,13,14) -180.0 estimate D2E/DX2 ! ! D27 D(8,9,10,11) 0.0 estimate D2E/DX2 ! ! D28 D(8,9,10,17) 180.0 estimate D2E/DX2 ! ! D29 D(20,9,10,11) -180.0 estimate D2E/DX2 ! ! D30 D(20,9,10,17) 0.0 estimate D2E/DX2 ! ! D31 D(9,10,11,12) 0.0 estimate D2E/DX2 ! ! D32 D(9,10,11,16) 180.0 estimate D2E/DX2 ! ! D33 D(17,10,11,12) 180.0 estimate D2E/DX2 ! ! D34 D(17,10,11,16) 0.0 estimate D2E/DX2 ! ! D35 D(9,10,17,18) 0.0 estimate D2E/DX2 ! ! D36 D(9,10,17,19) 180.0 estimate D2E/DX2 ! ! D37 D(11,10,17,18) 180.0 estimate D2E/DX2 ! ! D38 D(11,10,17,19) 0.0 estimate D2E/DX2 ! ! D39 D(10,11,12,13) 0.0 estimate D2E/DX2 ! ! D40 D(10,11,12,15) 180.0 estimate D2E/DX2 ! ! D41 D(16,11,12,13) -180.0 estimate D2E/DX2 ! ! D42 D(16,11,12,15) 0.0 estimate D2E/DX2 ! ! D43 D(11,12,13,8) 0.0 estimate D2E/DX2 ! ! D44 D(11,12,13,14) 180.0 estimate D2E/DX2 ! ! D45 D(15,12,13,8) -180.0 estimate D2E/DX2 ! ! D46 D(15,12,13,14) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 116 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 1 0 1.027662 0.000000 1.903333 4 1 0 -0.513831 0.889981 1.903333 5 1 0 -0.513831 -0.889981 1.903333 6 8 0 -1.414214 0.000000 -0.500000 7 6 0 -1.688308 0.000000 -1.974745 8 6 0 -3.140234 0.000000 -2.488078 9 6 0 -3.400532 0.000000 -3.888594 10 6 0 -4.743563 0.000000 -4.363428 11 6 0 -5.826297 0.000000 -3.437745 12 6 0 -5.565999 0.000000 -2.037229 13 6 0 -4.222967 0.000000 -1.562395 14 1 0 -4.023792 0.000000 -0.490748 15 1 0 -6.394485 0.000000 -1.328914 16 1 0 -6.853958 0.000000 -3.801078 17 7 0 -5.021312 0.000000 -5.857836 18 8 0 -4.065132 0.000000 -6.675322 19 8 0 -6.416669 0.000000 -6.351169 20 1 0 -2.572045 0.000000 -4.596909 21 8 0 -0.719206 0.000000 -2.803278 22 1 0 0.513831 -0.889981 -0.363333 23 1 0 0.513831 0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 2.163046 1.090000 0.000000 4 H 2.163046 1.090000 1.779963 0.000000 5 H 2.163046 1.090000 1.779963 1.779963 0.000000 6 O 1.500000 2.482257 3.426188 2.716389 2.716389 7 C 2.598076 3.899207 4.734552 4.148609 4.148609 8 C 4.006445 5.107493 6.054407 5.193703 5.193703 9 C 5.165731 6.405720 7.290770 6.532345 6.532345 10 C 6.445222 7.573100 8.519350 7.612818 7.612818 11 C 6.764896 7.663137 8.689296 7.585610 7.585610 12 C 5.927111 6.616412 7.681431 6.468732 6.468732 13 C 4.502725 5.240068 6.291294 5.153740 5.153740 14 H 4.053608 4.507198 5.590063 4.340912 4.340912 15 H 6.531114 7.008574 8.095412 6.769164 6.769164 16 H 7.837407 8.689296 9.729350 8.574940 8.574940 17 N 7.715427 8.941004 9.840012 9.019157 9.019157 18 O 7.815703 9.166068 9.976466 9.327225 9.327225 19 O 9.028344 10.170752 11.115524 10.186873 10.186873 20 H 5.267541 6.654101 7.430413 6.876151 6.876152 21 O 2.894067 4.402422 5.020332 4.794417 4.794417 22 H 1.090000 2.163046 2.488748 3.059760 2.488748 23 H 1.090000 2.163046 2.488748 2.488748 3.059760 6 7 8 9 10 6 O 0.000000 7 C 1.500000 0.000000 8 C 2.632793 1.540000 0.000000 9 C 3.927853 2.567982 1.424500 0.000000 10 C 5.100063 3.878194 2.467306 1.424500 0.000000 11 C 5.300643 4.389000 2.849000 2.467306 1.424500 12 C 4.427233 3.878194 2.467306 2.849000 2.467306 13 C 3.002962 2.567982 1.424500 2.467306 2.849000 14 H 2.609595 2.767081 2.184034 3.454536 3.939000 15 H 5.048783 4.750285 3.454536 3.939000 3.454536 16 H 6.363014 5.479000 3.939000 3.454536 2.184034 17 N 6.458913 5.117354 3.859238 2.550459 1.520000 18 O 6.720265 5.267325 4.288175 2.864881 2.409382 19 O 7.698100 6.442864 5.065422 3.893759 2.598153 20 H 4.257374 2.767081 2.184034 1.090000 2.184034 21 O 2.405852 1.275000 2.441460 2.892649 4.316192 22 H 2.127933 2.870214 4.319583 5.342449 6.665809 23 H 2.127933 2.870214 4.319583 5.342449 6.665809 11 12 13 14 15 11 C 0.000000 12 C 1.424500 0.000000 13 C 2.467306 1.424500 0.000000 14 H 3.454536 2.184034 1.090000 0.000000 15 H 2.184034 1.090000 2.184034 2.514500 0.000000 16 H 1.090000 2.184034 3.454536 4.355242 2.514500 17 N 2.550459 3.859238 4.369000 5.459000 4.732519 18 O 3.685594 4.874885 5.115362 6.184712 5.831806 19 O 2.972639 4.397013 5.267322 6.330119 5.022304 20 H 3.454536 3.939000 3.454536 4.355242 5.029000 21 O 5.146350 4.906957 3.717006 4.033371 5.863663 22 H 7.102203 6.368541 4.966596 4.625832 7.032016 23 H 7.102203 6.368541 4.966596 4.625832 7.032016 16 17 18 19 20 16 H 0.000000 17 N 2.754786 0.000000 18 O 4.004851 1.258000 0.000000 19 O 2.587312 1.480000 2.373774 0.000000 20 H 4.355242 2.754786 2.559123 4.225940 0.000000 21 O 6.215367 5.276214 5.117415 6.711827 2.578783 22 H 8.178904 7.849804 7.848577 9.202069 5.313930 23 H 8.178904 7.849804 7.848577 9.202069 5.313930 21 22 23 21 O 0.000000 22 H 2.875026 0.000000 23 H 2.875026 1.779963 0.000000 Stoichiometry C9H9NO4 Framework group CS[SG(C9H5NO4),X(H4)] Deg. of freedom 41 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.578239 3.952260 0.000000 2 6 0 3.030165 4.465593 0.000000 3 1 0 3.030165 5.555593 0.000000 4 1 0 3.543996 4.102260 0.889981 5 1 0 3.543996 4.102260 -0.889981 6 8 0 1.578239 2.452260 0.000000 7 6 0 0.279201 1.702260 0.000000 8 6 0 0.279201 0.162260 0.000000 9 6 0 -0.954452 -0.549990 -0.000000 10 6 0 -0.954452 -1.974490 -0.000000 11 6 0 0.279201 -2.686740 -0.000000 12 6 0 1.512854 -1.974490 -0.000000 13 6 0 1.512854 -0.549990 0.000000 14 1 0 2.456822 -0.004990 0.000000 15 1 0 2.456822 -2.519490 -0.000000 16 1 0 0.279201 -3.776740 -0.000000 17 7 0 -2.270811 -2.734490 -0.000000 18 8 0 -3.360271 -2.105490 -0.000000 19 8 0 -2.270811 -4.214490 -0.000000 20 1 0 -1.898420 -0.004990 -0.000000 21 8 0 -0.824981 2.339760 0.000000 22 1 0 1.064408 4.315593 -0.889981 23 1 0 1.064408 4.315593 0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7550775 0.2822687 0.2439106 Standard basis: 6-31G(d) (6D, 7F) There are 168 symmetry adapted cartesian basis functions of A' symmetry. There are 60 symmetry adapted cartesian basis functions of A" symmetry. There are 168 symmetry adapted basis functions of A' symmetry. There are 60 symmetry adapted basis functions of A" symmetry. 228 basis functions, 428 primitive gaussians, 228 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 807.3127076055 Hartrees. NAtoms= 23 NActive= 23 NUniq= 21 SFac= 1.20D+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= 228 RedAO= T EigKep= 5.12D-04 NBF= 168 60 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 168 60 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') Virtual (A") (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=520065201. 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 3 forward-backward iterations EnCoef did 1 forward-backward iterations Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. EnCoef did 100 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 4 forward-backward iterations SCF Done: E(RB3LYP) = -703.862155484 A.U. after 21 cycles NFock= 21 Conv=0.87D-08 -V/T= 2.0116 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') Virtual (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.21968 -19.19781 -19.17868 -19.16252 -14.57104 Alpha occ. eigenvalues -- -10.35426 -10.29137 -10.26167 -10.25743 -10.25339 Alpha occ. eigenvalues -- -10.25073 -10.24777 -10.24258 -10.19759 -1.16632 Alpha occ. eigenvalues -- -1.05704 -0.99525 -0.95545 -0.89622 -0.81885 Alpha occ. eigenvalues -- -0.79218 -0.77142 -0.72120 -0.67570 -0.63344 Alpha occ. eigenvalues -- -0.62433 -0.57933 -0.55115 -0.52272 -0.51026 Alpha occ. eigenvalues -- -0.50084 -0.49343 -0.48681 -0.47575 -0.46819 Alpha occ. eigenvalues -- -0.45871 -0.42697 -0.41460 -0.41217 -0.40657 Alpha occ. eigenvalues -- -0.39403 -0.39099 -0.37308 -0.35160 -0.31535 Alpha occ. eigenvalues -- -0.30322 -0.30183 -0.29150 -0.28626 -0.28460 Alpha occ. eigenvalues -- -0.27746 Alpha virt. eigenvalues -- -0.12778 -0.08481 -0.03502 0.01270 0.02155 Alpha virt. eigenvalues -- 0.05988 0.08573 0.09242 0.12070 0.13367 Alpha virt. eigenvalues -- 0.14025 0.14280 0.14635 0.15176 0.15897 Alpha virt. eigenvalues -- 0.16231 0.17395 0.18038 0.21080 0.22068 Alpha virt. eigenvalues -- 0.23388 0.25392 0.25565 0.28610 0.33691 Alpha virt. eigenvalues -- 0.37777 0.41764 0.45332 0.47702 0.49566 Alpha virt. eigenvalues -- 0.50286 0.52123 0.52341 0.52921 0.53366 Alpha virt. eigenvalues -- 0.54186 0.54430 0.55433 0.55967 0.56709 Alpha virt. eigenvalues -- 0.57823 0.59604 0.60305 0.61608 0.62034 Alpha virt. eigenvalues -- 0.64014 0.68024 0.69034 0.74129 0.74256 Alpha virt. eigenvalues -- 0.76044 0.77154 0.77425 0.78159 0.80292 Alpha virt. eigenvalues -- 0.80549 0.82084 0.84624 0.84806 0.87500 Alpha virt. eigenvalues -- 0.88171 0.89167 0.89595 0.91085 0.93054 Alpha virt. eigenvalues -- 0.93071 0.93964 0.95609 0.96157 0.96476 Alpha virt. eigenvalues -- 0.98000 0.98904 1.03485 1.05042 1.05636 Alpha virt. eigenvalues -- 1.08177 1.08392 1.11370 1.13700 1.18757 Alpha virt. eigenvalues -- 1.20099 1.20858 1.22404 1.27252 1.28299 Alpha virt. eigenvalues -- 1.29265 1.31157 1.33440 1.37003 1.38300 Alpha virt. eigenvalues -- 1.38927 1.40449 1.41642 1.43695 1.43743 Alpha virt. eigenvalues -- 1.44298 1.46737 1.49295 1.52217 1.55096 Alpha virt. eigenvalues -- 1.59976 1.64671 1.67804 1.70430 1.70837 Alpha virt. eigenvalues -- 1.72731 1.73352 1.73674 1.75174 1.77361 Alpha virt. eigenvalues -- 1.81674 1.83239 1.83828 1.86240 1.86563 Alpha virt. eigenvalues -- 1.88774 1.90114 1.91358 1.91721 1.92199 Alpha virt. eigenvalues -- 1.94746 1.96012 1.97840 2.01696 2.04956 Alpha virt. eigenvalues -- 2.06207 2.08160 2.08406 2.11436 2.11997 Alpha virt. eigenvalues -- 2.13603 2.14391 2.21183 2.22229 2.24330 Alpha virt. eigenvalues -- 2.26254 2.28975 2.30471 2.31906 2.35331 Alpha virt. eigenvalues -- 2.35586 2.40181 2.40215 2.47791 2.50993 Alpha virt. eigenvalues -- 2.53629 2.55182 2.57244 2.58823 2.59212 Alpha virt. eigenvalues -- 2.61721 2.68811 2.71360 2.75870 2.77937 Alpha virt. eigenvalues -- 2.83596 2.87508 2.87776 2.90741 2.95901 Alpha virt. eigenvalues -- 3.03659 3.09786 3.29588 3.54225 3.76352 Alpha virt. eigenvalues -- 3.85690 3.90482 4.00198 4.03825 4.07539 Alpha virt. eigenvalues -- 4.12534 4.18869 4.25122 4.31387 4.38590 Alpha virt. eigenvalues -- 4.41460 4.65095 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.808430 0.371485 -0.028464 -0.030956 -0.030956 0.188405 2 C 0.371485 5.089181 0.368296 0.373531 0.373531 -0.033226 3 H -0.028464 0.368296 0.548643 -0.026324 -0.026324 0.002253 4 H -0.030956 0.373531 -0.026324 0.547079 -0.029304 0.001403 5 H -0.030956 0.373531 -0.026324 -0.029304 0.547079 0.001403 6 O 0.188405 -0.033226 0.002253 0.001403 0.001403 8.328212 7 C -0.008397 0.002627 -0.000036 -0.000011 -0.000011 0.221123 8 C 0.003439 -0.000019 0.000001 -0.000007 -0.000007 -0.056613 9 C -0.000039 0.000000 -0.000000 -0.000000 -0.000000 0.002802 10 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000001 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 12 C -0.000002 0.000000 0.000000 0.000000 0.000000 0.000207 13 C -0.000330 -0.000015 0.000000 -0.000001 -0.000001 0.001626 14 H -0.000322 0.000017 0.000000 0.000026 0.000026 0.009573 15 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000001 16 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 17 N -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 18 O -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 19 O 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 20 H -0.000006 -0.000000 -0.000000 0.000000 0.000000 0.000128 21 O 0.004061 0.000298 0.000009 -0.000002 -0.000002 -0.067520 22 H 0.372204 -0.041588 -0.000122 0.005254 -0.005828 -0.031001 23 H 0.372204 -0.041588 -0.000122 -0.005828 0.005254 -0.031001 7 8 9 10 11 12 1 C -0.008397 0.003439 -0.000039 -0.000000 0.000000 -0.000002 2 C 0.002627 -0.000019 0.000000 -0.000000 0.000000 0.000000 3 H -0.000036 0.000001 -0.000000 -0.000000 0.000000 0.000000 4 H -0.000011 -0.000007 -0.000000 0.000000 0.000000 0.000000 5 H -0.000011 -0.000007 -0.000000 0.000000 0.000000 0.000000 6 O 0.221123 -0.056613 0.002802 0.000001 -0.000001 0.000207 7 C 4.464305 0.328372 -0.024730 0.004155 0.000403 0.003469 8 C 0.328372 4.935147 0.457372 -0.022842 -0.030400 -0.018071 9 C -0.024730 0.457372 5.165297 0.432211 -0.070280 -0.033805 10 C 0.004155 -0.022842 0.432211 4.892407 0.484065 -0.020139 11 C 0.000403 -0.030400 -0.070280 0.484065 5.007546 0.478953 12 C 0.003469 -0.018071 -0.033805 -0.020139 0.478953 4.953008 13 C -0.037046 0.479585 -0.077484 -0.030950 -0.034638 0.481995 14 H -0.007047 -0.035647 0.004157 0.000277 0.003741 -0.037972 15 H -0.000096 0.002860 0.000504 0.002743 -0.035148 0.364166 16 H 0.000004 0.000066 0.004796 -0.032815 0.347564 -0.032946 17 N -0.000053 0.002313 -0.032451 0.156845 -0.035933 0.003241 18 O -0.000006 0.000847 0.002298 -0.064675 0.004482 -0.000023 19 O 0.000000 0.000005 0.002378 -0.051909 0.005477 0.000574 20 H -0.005723 -0.031421 0.339720 -0.030321 0.004784 -0.000135 21 O 0.468002 -0.067074 0.001870 0.000971 0.000003 -0.000061 22 H -0.002973 -0.000017 -0.000005 -0.000000 -0.000000 0.000000 23 H -0.002973 -0.000017 -0.000005 -0.000000 -0.000000 0.000000 13 14 15 16 17 18 1 C -0.000330 -0.000322 -0.000000 0.000000 -0.000000 -0.000000 2 C -0.000015 0.000017 -0.000000 -0.000000 0.000000 -0.000000 3 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 4 H -0.000001 0.000026 -0.000000 0.000000 0.000000 -0.000000 5 H -0.000001 0.000026 -0.000000 0.000000 0.000000 -0.000000 6 O 0.001626 0.009573 -0.000001 0.000000 0.000000 -0.000000 7 C -0.037046 -0.007047 -0.000096 0.000004 -0.000053 -0.000006 8 C 0.479585 -0.035647 0.002860 0.000066 0.002313 0.000847 9 C -0.077484 0.004157 0.000504 0.004796 -0.032451 0.002298 10 C -0.030950 0.000277 0.002743 -0.032815 0.156845 -0.064675 11 C -0.034638 0.003741 -0.035148 0.347564 -0.035933 0.004482 12 C 0.481995 -0.037972 0.364166 -0.032946 0.003241 -0.000023 13 C 5.022248 0.358803 -0.034667 0.003786 0.000119 0.000000 14 H 0.358803 0.523373 -0.003701 -0.000099 0.000003 -0.000000 15 H -0.034667 -0.003701 0.540311 -0.004014 -0.000048 0.000000 16 H 0.003786 -0.000099 -0.004014 0.505198 -0.006194 0.000144 17 N 0.000119 0.000003 -0.000048 -0.006194 6.225309 0.245844 18 O 0.000000 -0.000000 0.000000 0.000144 0.245844 8.158387 19 O -0.000003 -0.000000 -0.000001 0.015181 0.225791 -0.062451 20 H 0.004623 -0.000104 0.000010 -0.000096 -0.008481 0.013098 21 O 0.003581 0.000123 0.000000 -0.000000 -0.000002 0.000000 22 H 0.000023 0.000019 -0.000000 0.000000 0.000000 0.000000 23 H 0.000023 0.000019 -0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 -0.000006 0.004061 0.372204 0.372204 2 C -0.000000 -0.000000 0.000298 -0.041588 -0.041588 3 H 0.000000 -0.000000 0.000009 -0.000122 -0.000122 4 H -0.000000 0.000000 -0.000002 0.005254 -0.005828 5 H -0.000000 0.000000 -0.000002 -0.005828 0.005254 6 O -0.000000 0.000128 -0.067520 -0.031001 -0.031001 7 C 0.000000 -0.005723 0.468002 -0.002973 -0.002973 8 C 0.000005 -0.031421 -0.067074 -0.000017 -0.000017 9 C 0.002378 0.339720 0.001870 -0.000005 -0.000005 10 C -0.051909 -0.030321 0.000971 -0.000000 -0.000000 11 C 0.005477 0.004784 0.000003 -0.000000 -0.000000 12 C 0.000574 -0.000135 -0.000061 0.000000 0.000000 13 C -0.000003 0.004623 0.003581 0.000023 0.000023 14 H -0.000000 -0.000104 0.000123 0.000019 0.000019 15 H -0.000001 0.000010 0.000000 -0.000000 -0.000000 16 H 0.015181 -0.000096 -0.000000 0.000000 0.000000 17 N 0.225791 -0.008481 -0.000002 0.000000 0.000000 18 O -0.062451 0.013098 0.000000 0.000000 0.000000 19 O 8.231326 0.000068 -0.000000 0.000000 0.000000 20 H 0.000068 0.486236 0.012410 -0.000001 -0.000001 21 O -0.000000 0.012410 8.102197 0.003896 0.003896 22 H 0.000000 -0.000001 0.003896 0.578056 -0.042767 23 H 0.000000 -0.000001 0.003896 -0.042767 0.578056 Mulliken charges: 1 1 C -0.020756 2 C -0.462527 3 H 0.162190 4 H 0.165140 5 H 0.165140 6 O -0.537773 7 C 0.596643 8 C 0.052129 9 C -0.174607 10 C 0.279974 11 C -0.130618 12 C -0.142461 13 C -0.141279 14 H 0.184734 15 H 0.167080 16 H 0.199424 17 N 0.223697 18 O -0.297948 19 O -0.366437 20 H 0.215211 21 O -0.466653 22 H 0.164849 23 H 0.164849 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.308941 2 C 0.029942 6 O -0.537773 7 C 0.596643 8 C 0.052129 9 C 0.040604 10 C 0.279974 11 C 0.068806 12 C 0.024619 13 C 0.043455 17 N 0.223697 18 O -0.297948 19 O -0.366437 21 O -0.466653 Electronic spatial extent (au): = 4209.8458 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.9831 Y= 2.6874 Z= -0.0000 Tot= 6.5590 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.9243 YY= -82.6127 ZZ= -79.6485 XY= -7.3453 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1958 YY= 0.1158 ZZ= 3.0800 XY= -7.3453 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.1963 YYY= 113.5642 ZZZ= 0.0000 XYY= 87.7687 XXY= 36.6597 XXZ= -0.0000 XZZ= -8.3288 YZZ= 3.4140 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1739.2487 YYYY= -3517.9493 ZZZZ= -86.1922 XXXY= -891.9107 XXXZ= -0.0000 YYYX= -855.4292 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -947.4446 XXZZ= -283.7731 YYZZ= -602.1676 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -249.1506 N-N= 8.073127076055D+02 E-N=-3.255968227190D+03 KE= 6.957730139075D+02 Symmetry A' KE= 6.683391947223D+02 Symmetry A" KE= 2.743381918515D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013387514 0.000000000 -0.005747481 2 6 -0.013652507 0.000000000 -0.018448885 3 1 0.002857796 -0.000000000 -0.000172341 4 1 -0.000738600 0.001424313 0.003955369 5 1 -0.000738600 -0.001424313 0.003955369 6 8 -0.017472945 0.000000001 -0.051642294 7 6 0.085522380 -0.000000002 -0.016601792 8 6 -0.001672525 -0.000000000 0.021728837 9 6 -0.006316611 0.000000000 -0.000041147 10 6 -0.003461560 0.000000000 0.004180935 11 6 0.008948959 -0.000000000 0.005362635 12 6 0.020352651 -0.000000000 -0.017952210 13 6 -0.010401904 0.000000000 -0.017826657 14 1 0.001007312 -0.000000000 -0.004195802 15 1 0.002297914 -0.000000000 -0.003384660 16 1 0.005073692 -0.000000000 -0.001745035 17 7 -0.063020835 0.000000002 -0.060371895 18 8 -0.044820732 0.000000001 0.048695075 19 8 0.122532479 -0.000000004 0.057420442 20 1 -0.002742676 0.000000000 0.003464886 21 8 -0.068120555 0.000000001 0.061324698 22 1 -0.001022810 -0.000960551 -0.005979024 23 1 -0.001022810 0.000960551 -0.005979024 ------------------------------------------------------------------- Cartesian Forces: Max 0.122532479 RMS 0.027459924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.134664830 RMS 0.022361507 Search for a local minimum. Step number 1 out of a maximum of 116 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 0.00281 Eigenvalues --- 0.00369 0.00369 0.01273 0.01314 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.05007 0.05720 0.05720 0.05774 Eigenvalues --- 0.10955 0.13589 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22065 0.23475 0.23491 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.28519 0.28519 0.30367 0.32377 0.32377 Eigenvalues --- 0.34570 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.38490 0.38679 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.74643 0.80350 RFO step: Lambda=-1.07538673D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.621 Iteration 1 RMS(Cart)= 0.09514435 RMS(Int)= 0.00063298 Iteration 2 RMS(Cart)= 0.00116503 RMS(Int)= 0.00005994 Iteration 3 RMS(Cart)= 0.00000236 RMS(Int)= 0.00005993 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005993 ClnCor: largest displacement from symmetrization is 6.41D-08 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01071 0.00000 -0.01694 -0.01694 2.89324 R2 2.83459 -0.03559 0.00000 -0.05125 -0.05125 2.78333 R3 2.05980 0.00230 0.00000 0.00313 0.00313 2.06293 R4 2.05980 0.00230 0.00000 0.00313 0.00313 2.06293 R5 2.05980 0.00264 0.00000 0.00359 0.00359 2.06340 R6 2.05980 0.00283 0.00000 0.00386 0.00386 2.06366 R7 2.05980 0.00283 0.00000 0.00386 0.00386 2.06366 R8 2.83459 -0.08697 0.00000 -0.12523 -0.12523 2.70935 R9 2.91018 -0.03797 0.00000 -0.06004 -0.06004 2.85013 R10 2.40940 -0.09163 0.00000 -0.06664 -0.06664 2.34276 R11 2.69191 -0.02985 0.00000 -0.03524 -0.03524 2.65668 R12 2.69191 -0.01934 0.00000 -0.02272 -0.02275 2.66917 R13 2.69191 -0.03145 0.00000 -0.03727 -0.03724 2.65467 R14 2.05980 -0.00434 0.00000 -0.00591 -0.00591 2.05389 R15 2.69191 -0.02722 0.00000 -0.03232 -0.03229 2.65963 R16 2.87238 -0.04766 0.00000 -0.07199 -0.07199 2.80040 R17 2.69191 -0.02912 0.00000 -0.03446 -0.03447 2.65745 R18 2.05980 -0.00420 0.00000 -0.00573 -0.00573 2.05407 R19 2.69191 -0.02445 0.00000 -0.02880 -0.02883 2.66308 R20 2.05980 -0.00395 0.00000 -0.00538 -0.00538 2.05442 R21 2.05980 -0.00394 0.00000 -0.00537 -0.00537 2.05443 R22 2.37728 -0.06571 0.00000 -0.04480 -0.04480 2.33248 R23 2.79679 -0.13466 0.00000 -0.18454 -0.18454 2.61225 A1 1.91063 -0.01400 0.00000 -0.02714 -0.02702 1.88361 A2 1.91063 0.00810 0.00000 0.01966 0.01950 1.93013 A3 1.91063 0.00810 0.00000 0.01966 0.01950 1.93013 A4 1.91063 0.00089 0.00000 -0.00294 -0.00279 1.90785 A5 1.91063 0.00089 0.00000 -0.00294 -0.00279 1.90785 A6 1.91063 -0.00398 0.00000 -0.00630 -0.00663 1.90401 A7 1.91063 -0.00336 0.00000 -0.00842 -0.00839 1.90224 A8 1.91063 0.00439 0.00000 0.01051 0.01048 1.92112 A9 1.91063 0.00439 0.00000 0.01051 0.01048 1.92112 A10 1.91063 -0.00106 0.00000 -0.00308 -0.00306 1.90758 A11 1.91063 -0.00106 0.00000 -0.00308 -0.00306 1.90758 A12 1.91063 -0.00331 0.00000 -0.00644 -0.00653 1.90410 A13 2.09440 -0.03603 0.00000 -0.06259 -0.06259 2.03180 A14 2.09440 -0.03415 0.00000 -0.05933 -0.05933 2.03507 A15 2.09440 0.01425 0.00000 0.02476 0.02476 2.11915 A16 2.09440 0.01990 0.00000 0.03457 0.03457 2.12897 A17 2.09440 -0.00971 0.00000 -0.01724 -0.01722 2.07717 A18 2.09440 0.00625 0.00000 0.01048 0.01049 2.10489 A19 2.09440 0.00346 0.00000 0.00676 0.00673 2.10113 A20 2.09440 -0.01071 0.00000 -0.01990 -0.01987 2.07452 A21 2.09440 0.00448 0.00000 0.00792 0.00790 2.10230 A22 2.09440 0.00623 0.00000 0.01199 0.01197 2.10637 A23 2.09440 0.01475 0.00000 0.02570 0.02576 2.12015 A24 2.09440 -0.00690 0.00000 -0.01202 -0.01205 2.08234 A25 2.09440 -0.00785 0.00000 -0.01368 -0.01371 2.08069 A26 2.09440 -0.00668 0.00000 -0.01249 -0.01247 2.08193 A27 2.09440 -0.00010 0.00000 -0.00173 -0.00174 2.09265 A28 2.09440 0.00678 0.00000 0.01422 0.01421 2.10861 A29 2.09440 -0.00070 0.00000 -0.00074 -0.00077 2.09363 A30 2.09440 -0.00076 0.00000 -0.00221 -0.00220 2.09220 A31 2.09440 0.00146 0.00000 0.00295 0.00296 2.09736 A32 2.09440 -0.00012 0.00000 0.00067 0.00061 2.09501 A33 2.09440 -0.00175 0.00000 -0.00454 -0.00451 2.08989 A34 2.09440 0.00187 0.00000 0.00386 0.00389 2.09829 A35 2.09440 -0.00011 0.00000 -0.00018 -0.00018 2.09421 A36 2.09440 -0.01853 0.00000 -0.03220 -0.03220 2.06220 A37 2.09440 0.01864 0.00000 0.03238 0.03238 2.12678 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.04720 -0.00066 0.00000 -0.00249 -0.00252 -1.04972 D3 1.04720 0.00066 0.00000 0.00249 0.00252 1.04972 D4 1.04720 0.00253 0.00000 0.00818 0.00832 1.05552 D5 3.14159 0.00186 0.00000 0.00569 0.00580 -3.13580 D6 -1.04720 0.00319 0.00000 0.01067 0.01084 -1.03636 D7 -1.04720 -0.00253 0.00000 -0.00818 -0.00832 -1.05552 D8 1.04720 -0.00319 0.00000 -0.01067 -0.01084 1.03636 D9 3.14159 -0.00186 0.00000 -0.00569 -0.00580 3.13580 D10 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D11 -1.04720 0.00189 0.00000 0.00566 0.00573 -1.04146 D12 1.04720 -0.00189 0.00000 -0.00566 -0.00573 1.04146 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D18 -3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D35 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D39 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D40 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D41 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D42 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D43 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D45 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D46 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.134665 0.000450 NO RMS Force 0.022362 0.000300 NO Maximum Displacement 0.342289 0.001800 NO RMS Displacement 0.094772 0.001200 NO Predicted change in Energy=-5.091757D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.087273 -0.000000 -0.090163 2 6 0 -0.105373 -0.000000 1.440766 3 1 0 0.922827 -0.000000 1.808265 4 1 0 -0.620383 0.889585 1.809490 5 1 0 -0.620383 -0.889585 1.809490 6 8 0 -1.483218 0.000000 -0.559955 7 6 0 -1.678131 0.000000 -1.980373 8 6 0 -3.106000 0.000000 -2.466104 9 6 0 -3.355582 0.000000 -3.849626 10 6 0 -4.686721 0.000000 -4.298523 11 6 0 -5.766619 0.000000 -3.395953 12 6 0 -5.507867 0.000000 -2.013701 13 6 0 -4.178256 0.000000 -1.546692 14 1 0 -3.973239 0.000000 -0.479041 15 1 0 -6.334829 0.000000 -1.307984 16 1 0 -6.786658 0.000000 -3.771484 17 7 0 -4.961197 0.000000 -5.754789 18 8 0 -4.024921 0.000000 -6.559069 19 8 0 -6.279698 0.000000 -6.170038 20 1 0 -2.531322 0.000000 -4.558066 21 8 0 -0.717842 0.000000 -2.764457 22 1 0 0.420817 -0.889240 -0.468064 23 1 0 0.420817 0.889240 -0.468064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531036 0.000000 3 H 2.150425 1.091902 0.000000 4 H 2.164313 1.092041 1.781252 0.000000 5 H 2.164313 1.092041 1.781252 1.779169 0.000000 6 O 1.472877 2.429268 3.376021 2.673970 2.673970 7 C 2.470572 3.765337 4.595515 4.034013 4.034013 8 C 3.841590 4.926196 5.873813 5.024974 5.024974 9 C 4.981507 6.209035 7.093413 6.348092 6.348092 10 C 6.234197 7.343582 8.292158 7.391501 7.391501 11 C 6.571394 7.446044 8.475410 7.373720 7.373720 12 C 5.751769 6.412511 7.480726 6.268625 6.268625 13 C 4.342536 5.051068 6.105471 4.971296 4.971296 14 H 3.905376 4.318107 5.404002 4.155765 4.155765 15 H 6.365144 6.808947 7.898392 6.570001 6.570001 16 H 7.644206 8.473908 9.516814 8.364304 8.364304 17 N 7.472826 8.680728 9.582355 8.766547 8.766547 18 O 7.573099 8.908436 9.720725 9.078273 9.078273 19 O 8.678191 9.800338 10.748473 9.823038 9.823038 20 H 5.092694 6.470797 7.243018 6.707371 6.707371 21 O 2.747630 4.249591 4.858146 4.660671 4.660671 22 H 1.091656 2.170543 2.494882 3.071737 2.504266 23 H 1.091656 2.170543 2.494882 2.504266 3.071737 6 7 8 9 10 6 O 0.000000 7 C 1.433729 0.000000 8 C 2.503363 1.508226 0.000000 9 C 3.785192 2.511563 1.405853 0.000000 10 C 4.923344 3.798083 2.420007 1.404792 0.000000 11 C 5.137160 4.326616 2.818424 2.453349 1.407413 12 C 4.279157 3.829882 2.444102 2.828949 2.427898 13 C 2.869996 2.537460 1.412463 2.445465 2.798412 14 H 2.491336 2.742539 2.168070 3.426711 3.885550 15 H 4.908939 4.704992 3.430245 3.916103 3.414613 16 H 6.200031 5.413421 3.905285 3.431966 2.165065 17 N 6.251611 5.002473 3.775871 2.491515 1.481907 18 O 6.515338 5.145084 4.194851 2.790896 2.355430 19 O 7.381006 6.223159 4.877651 3.732930 2.457670 20 H 4.133208 2.715223 2.169460 1.086872 2.170969 21 O 2.333587 1.239734 2.406722 2.852238 4.255039 22 H 2.103459 2.735581 4.149861 5.146542 6.445937 23 H 2.103459 2.735581 4.149861 5.146542 6.445937 11 12 13 14 15 11 C 0.000000 12 C 1.406262 0.000000 13 C 2.437758 1.409243 0.000000 14 H 3.424119 2.170315 1.087157 0.000000 15 H 2.163903 1.087154 2.169745 2.502850 0.000000 16 H 1.086969 2.173730 3.428332 4.330763 2.504592 17 N 2.492551 3.780818 4.280313 5.367456 4.654131 18 O 3.610930 4.781161 5.014722 6.080248 5.736687 19 O 2.821134 4.227393 5.078522 6.140619 4.862366 20 H 3.437682 3.915816 3.432312 4.326381 5.002969 21 O 5.088117 4.848502 3.668435 3.977529 5.802746 22 H 6.902727 6.191045 4.806834 4.483146 6.865491 23 H 6.902727 6.191045 4.806834 4.483146 6.865491 16 17 18 19 20 16 H 0.000000 17 N 2.695516 0.000000 18 O 3.924006 1.234293 0.000000 19 O 2.451544 1.382344 2.288092 0.000000 20 H 4.327424 2.708586 2.496969 4.080291 0.000000 21 O 6.151798 5.191160 5.033473 6.521673 2.550635 22 H 7.978159 7.596465 7.593134 8.843084 5.121912 23 H 7.978159 7.596465 7.593134 8.843084 5.121912 21 22 23 21 O 0.000000 22 H 2.713063 0.000000 23 H 2.713063 1.778480 0.000000 Stoichiometry C9H9NO4 Framework group CS[SG(C9H5NO4),X(H4)] Deg. of freedom 41 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361642 3.353029 -0.000000 2 6 0 -1.977317 4.835044 -0.000000 3 1 0 -2.887539 5.438158 -0.000000 4 1 0 -1.388972 5.069654 0.889585 5 1 0 -1.388972 5.069654 -0.889585 6 8 0 -1.118889 2.562502 -0.000000 7 6 0 -1.269929 1.136751 -0.000000 8 6 0 0.000000 0.323101 0.000000 9 6 0 -0.089125 -1.079924 -0.000000 10 6 0 1.095715 -1.834639 0.000000 11 6 0 2.360389 -1.217053 0.000000 12 6 0 2.440306 0.186936 0.000000 13 6 0 1.261288 0.958871 0.000000 14 1 0 1.318010 2.044547 0.000000 15 1 0 3.412251 0.673996 0.000000 16 1 0 3.260762 -1.826011 0.000000 17 7 0 1.013334 -3.314254 -0.000000 18 8 0 -0.088354 -3.870819 -0.000000 19 8 0 2.193964 -4.033273 0.000000 20 1 0 -1.059098 -1.570274 -0.000000 21 8 0 -2.390091 0.605547 -0.000000 22 1 0 -2.945467 3.107851 -0.889240 23 1 0 -2.945467 3.107851 0.889240 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8025100 0.3010488 0.2588071 Standard basis: 6-31G(d) (6D, 7F) There are 168 symmetry adapted cartesian basis functions of A' symmetry. There are 60 symmetry adapted cartesian basis functions of A" symmetry. There are 168 symmetry adapted basis functions of A' symmetry. There are 60 symmetry adapted basis functions of A" symmetry. 228 basis functions, 428 primitive gaussians, 228 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 827.4151893648 Hartrees. NAtoms= 23 NActive= 23 NUniq= 21 SFac= 1.20D+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= 228 RedAO= T EigKep= 4.68D-04 NBF= 168 60 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 168 60 Initial guess from the checkpoint file: "/scratch/webmo-13362/556257/Gau-4269.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.880195 0.000000 -0.000000 -0.474613 Ang= -56.67 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') Virtual (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=520065201. 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 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -703.917581101 A.U. after 14 cycles NFock= 14 Conv=0.64D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009920266 0.000000000 0.001459279 2 6 -0.005995540 0.000000000 -0.012158531 3 1 0.001405822 -0.000000000 0.001347570 4 1 -0.000109971 0.000773449 0.002375188 5 1 -0.000109971 -0.000773449 0.002375188 6 8 -0.008845418 0.000000000 -0.041797766 7 6 0.047313399 -0.000000001 0.005061694 8 6 -0.000414996 -0.000000000 0.017088354 9 6 -0.003504087 0.000000000 -0.001649893 10 6 -0.003030253 0.000000000 0.000132894 11 6 0.002314260 -0.000000000 0.003998439 12 6 0.010928227 -0.000000000 -0.008217263 13 6 -0.006883335 0.000000000 -0.008696779 14 1 0.000798586 -0.000000000 -0.002374707 15 1 0.000948512 -0.000000000 -0.001323110 16 1 0.003442812 -0.000000000 -0.001380425 17 7 -0.077833446 0.000000002 -0.043128729 18 8 -0.017576795 0.000000000 0.022378983 19 8 0.103002056 -0.000000003 0.041039291 20 1 -0.001654099 0.000000000 0.002008868 21 8 -0.033506100 0.000000001 0.029037304 22 1 -0.000384698 -0.000267620 -0.003787925 23 1 -0.000384698 0.000267620 -0.003787925 ------------------------------------------------------------------- Cartesian Forces: Max 0.103002056 RMS 0.020174506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.110572791 RMS 0.014262002 Search for a local minimum. Step number 2 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.54D-02 DEPred=-5.09D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0248D-01 Trust test= 1.09D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00237 0.00237 0.00281 Eigenvalues --- 0.00369 0.00369 0.01282 0.01322 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.05134 0.05620 0.05656 0.05731 Eigenvalues --- 0.10908 0.13484 0.15907 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16036 0.19355 Eigenvalues --- 0.22005 0.22139 0.23494 0.23731 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25374 Eigenvalues --- 0.25964 0.28524 0.28998 0.31224 0.32435 Eigenvalues --- 0.34422 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34966 Eigenvalues --- 0.38501 0.38606 0.41786 0.41790 0.41790 Eigenvalues --- 0.45356 0.76124 0.83540 RFO step: Lambda=-1.66691615D-02 EMin= 2.30000000D-03 Quartic linear search produced a step of 1.12360. Iteration 1 RMS(Cart)= 0.08634193 RMS(Int)= 0.02049625 Iteration 2 RMS(Cart)= 0.01883538 RMS(Int)= 0.00105837 Iteration 3 RMS(Cart)= 0.00101768 RMS(Int)= 0.00006133 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00006133 ClnCor: largest displacement from symmetrization is 1.39D-07 for atom 21. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89324 -0.00600 -0.01903 0.00159 -0.01744 2.87580 R2 2.78333 -0.01857 -0.05759 0.01034 -0.04725 2.73609 R3 2.06293 0.00135 0.00352 0.00035 0.00387 2.06680 R4 2.06293 0.00135 0.00352 0.00035 0.00387 2.06680 R5 2.06340 0.00178 0.00404 0.00171 0.00575 2.06914 R6 2.06366 0.00148 0.00433 -0.00061 0.00372 2.06738 R7 2.06366 0.00148 0.00433 -0.00061 0.00372 2.06738 R8 2.70935 -0.05678 -0.14071 -0.04526 -0.18597 2.52338 R9 2.85013 -0.01638 -0.06747 0.03986 -0.02760 2.82253 R10 2.34276 -0.04432 -0.07488 0.00490 -0.06998 2.27278 R11 2.65668 -0.01126 -0.03959 0.02437 -0.01522 2.64145 R12 2.66917 -0.00874 -0.02556 0.00865 -0.01694 2.65223 R13 2.65467 -0.01371 -0.04185 0.01677 -0.02504 2.62963 R14 2.05389 -0.00256 -0.00664 -0.00074 -0.00738 2.04651 R15 2.65963 -0.01169 -0.03628 0.01530 -0.02094 2.63868 R16 2.80040 -0.02134 -0.08088 0.03992 -0.04096 2.75944 R17 2.65745 -0.01267 -0.03872 0.01543 -0.02330 2.63415 R18 2.05407 -0.00275 -0.00644 -0.00227 -0.00871 2.04537 R19 2.66308 -0.01163 -0.03240 0.00805 -0.02438 2.63871 R20 2.05442 -0.00158 -0.00604 0.00367 -0.00237 2.05205 R21 2.05443 -0.00218 -0.00604 0.00019 -0.00585 2.04858 R22 2.33248 -0.02792 -0.05034 0.01249 -0.03785 2.29463 R23 2.61225 -0.11057 -0.20735 -0.20246 -0.40981 2.20244 A1 1.88361 -0.00497 -0.03036 0.03750 0.00719 1.89080 A2 1.93013 0.00412 0.02191 -0.01380 0.00790 1.93803 A3 1.93013 0.00412 0.02191 -0.01380 0.00790 1.93803 A4 1.90785 -0.00042 -0.00313 0.00415 0.00112 1.90896 A5 1.90785 -0.00042 -0.00313 0.00415 0.00112 1.90896 A6 1.90401 -0.00250 -0.00745 -0.01732 -0.02512 1.87889 A7 1.90224 0.00013 -0.00943 0.03054 0.02106 1.92330 A8 1.92112 0.00237 0.01178 -0.00718 0.00452 1.92564 A9 1.92112 0.00237 0.01178 -0.00718 0.00452 1.92564 A10 1.90758 -0.00150 -0.00344 -0.00667 -0.01017 1.89741 A11 1.90758 -0.00150 -0.00344 -0.00667 -0.01017 1.89741 A12 1.90410 -0.00193 -0.00734 -0.00290 -0.01033 1.89377 A13 2.03180 -0.01490 -0.07033 0.05201 -0.01832 2.01348 A14 2.03507 -0.02139 -0.06666 -0.00814 -0.07480 1.96026 A15 2.11915 0.00917 0.02782 0.00534 0.03316 2.15231 A16 2.12897 0.01222 0.03885 0.00280 0.04165 2.17061 A17 2.07717 -0.00528 -0.01935 0.00455 -0.01479 2.06239 A18 2.10489 0.00507 0.01179 0.01114 0.02295 2.12784 A19 2.10113 0.00021 0.00756 -0.01569 -0.00817 2.09296 A20 2.07452 -0.00373 -0.02233 0.02432 0.00203 2.07655 A21 2.10230 0.00141 0.00888 -0.01082 -0.00196 2.10034 A22 2.10637 0.00232 0.01345 -0.01351 -0.00007 2.10630 A23 2.12015 0.00587 0.02894 -0.02367 0.00535 2.12550 A24 2.08234 -0.00385 -0.01354 0.00241 -0.01117 2.07117 A25 2.08069 -0.00203 -0.01540 0.02126 0.00582 2.08651 A26 2.08193 -0.00317 -0.01401 0.00690 -0.00707 2.07486 A27 2.09265 -0.00097 -0.00196 -0.00724 -0.00922 2.08343 A28 2.10861 0.00414 0.01597 0.00034 0.01629 2.12489 A29 2.09363 0.00046 -0.00086 0.00613 0.00523 2.09886 A30 2.09220 -0.00063 -0.00247 0.00077 -0.00169 2.09051 A31 2.09736 0.00017 0.00333 -0.00689 -0.00355 2.09381 A32 2.09501 0.00035 0.00069 0.00201 0.00263 2.09764 A33 2.08989 -0.00144 -0.00507 -0.00207 -0.00710 2.08279 A34 2.09829 0.00109 0.00438 0.00006 0.00447 2.10276 A35 2.09421 -0.00144 -0.00021 -0.01091 -0.01111 2.08310 A36 2.06220 -0.00999 -0.03618 0.00837 -0.02781 2.03438 A37 2.12678 0.01144 0.03639 0.00254 0.03893 2.16570 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04972 -0.00031 -0.00283 0.00637 0.00353 -1.04619 D3 1.04972 0.00031 0.00283 -0.00637 -0.00353 1.04619 D4 1.05552 0.00116 0.00935 -0.02005 -0.01057 1.04495 D5 -3.13580 0.00084 0.00651 -0.01368 -0.00704 3.14035 D6 -1.03636 0.00147 0.01218 -0.02642 -0.01410 -1.05046 D7 -1.05552 -0.00116 -0.00935 0.02005 0.01057 -1.04495 D8 1.03636 -0.00147 -0.01218 0.02642 0.01410 1.05046 D9 3.13580 -0.00084 -0.00651 0.01368 0.00704 -3.14035 D10 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D11 -1.04146 0.00178 0.00644 0.00806 0.01458 -1.02689 D12 1.04146 -0.00178 -0.00644 -0.00806 -0.01458 1.02689 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D19 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D25 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D31 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D32 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D35 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D37 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D38 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D39 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D40 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D41 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D42 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D43 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D44 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D45 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D46 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.110573 0.000450 NO RMS Force 0.014262 0.000300 NO Maximum Displacement 0.426734 0.001800 NO RMS Displacement 0.094864 0.001200 NO Predicted change in Energy=-4.499160D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.165478 -0.000000 -0.173002 2 6 0 -0.215279 -0.000000 1.347991 3 1 0 0.799418 -0.000000 1.759443 4 1 0 -0.741266 0.887900 1.711077 5 1 0 -0.741266 -0.887900 1.711077 6 8 0 -1.524209 0.000000 -0.673194 7 6 0 -1.644161 0.000000 -2.003112 8 6 0 -3.071284 0.000000 -2.443817 9 6 0 -3.338116 0.000000 -3.815909 10 6 0 -4.661757 0.000000 -4.245285 11 6 0 -5.727557 0.000000 -3.343173 12 6 0 -5.452884 0.000000 -1.976568 13 6 0 -4.131756 0.000000 -1.524466 14 1 0 -3.914002 0.000000 -0.462499 15 1 0 -6.270654 0.000000 -1.262125 16 1 0 -6.742147 0.000000 -3.720151 17 7 0 -4.932793 0.000000 -5.680144 18 8 0 -4.003286 0.000000 -6.461461 19 8 0 -6.053879 0.000000 -5.998749 20 1 0 -2.525091 0.000000 -4.531316 21 8 0 -0.702551 0.000000 -2.751352 22 1 0 0.359476 -0.882870 -0.548700 23 1 0 0.359476 0.882870 -0.548700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521808 0.000000 3 H 2.159947 1.094944 0.000000 4 H 2.160938 1.094012 1.778880 0.000000 5 H 2.160938 1.094012 1.778880 1.775801 0.000000 6 O 1.447875 2.408005 3.364070 2.661976 2.661976 7 C 2.352829 3.643020 4.486413 3.924129 3.924129 8 C 3.687859 4.747059 5.713994 4.845667 4.845667 9 C 4.830777 6.034731 6.942892 6.170865 6.170865 10 C 6.066301 7.145341 8.116723 7.185879 7.185879 11 C 6.402085 7.238247 8.284811 7.155201 7.155201 12 C 5.586547 6.203644 7.283479 6.048672 6.048672 13 C 4.190204 4.856933 5.924570 4.769960 4.769960 14 H 3.759685 4.118061 5.210888 3.947030 3.947030 15 H 6.201561 6.593957 7.688679 6.340538 6.340538 16 H 7.472271 8.263538 9.322079 8.142307 8.142307 17 N 7.283948 8.464610 9.391789 8.543267 8.543267 18 O 7.367054 8.679662 9.520989 8.844180 8.844180 19 O 8.283272 9.384234 10.351678 9.404980 9.404980 20 H 4.956074 6.316762 7.115196 6.552699 6.552699 21 O 2.633693 4.128201 4.754281 4.550070 4.550070 22 H 1.093702 2.169617 2.510086 3.074712 2.513613 23 H 1.093702 2.169617 2.510086 2.513613 3.074712 6 7 8 9 10 6 O 0.000000 7 C 1.335317 0.000000 8 C 2.351286 1.493620 0.000000 9 C 3.628625 2.481072 1.397797 0.000000 10 C 4.754371 3.759418 2.403101 1.391541 0.000000 11 C 4.979650 4.297660 2.804394 2.435756 1.396330 12 C 4.139235 3.808815 2.427002 2.802751 2.402698 13 C 2.742984 2.533225 1.403498 2.424990 2.771960 14 H 2.399062 2.743294 2.153089 3.402500 3.855983 15 H 4.782841 4.685456 3.410624 3.888648 3.389364 16 H 6.042418 5.379375 3.886420 3.405377 2.145644 17 N 6.057061 4.933119 3.733501 2.453236 1.460233 18 O 6.296813 5.044041 4.124330 2.727892 2.311930 19 O 6.991384 5.950692 4.640412 3.484273 2.238893 20 H 3.985833 2.677284 2.157772 1.082966 2.155725 21 O 2.234695 1.202702 2.388613 2.842443 4.231683 22 H 2.084041 2.628561 4.017591 5.012614 6.297379 23 H 2.084041 2.628561 4.017591 5.012614 6.297379 11 12 13 14 15 11 C 0.000000 12 C 1.393934 0.000000 13 C 2.419561 1.396344 0.000000 14 H 3.404007 2.158834 1.084062 0.000000 15 H 2.150747 1.085899 2.154926 2.488616 0.000000 16 H 1.082361 2.168474 3.411037 4.314012 2.502838 17 N 2.468417 3.739915 4.232177 5.316178 4.616141 18 O 3.563261 4.713342 4.938667 5.999626 5.672217 19 O 2.675551 4.066834 4.869679 5.935414 4.741582 20 H 3.415768 3.885705 3.409181 4.299342 4.971603 21 O 5.059736 4.813102 3.642073 3.943636 5.763815 22 H 6.755775 6.049941 4.680036 4.364573 6.726593 23 H 6.755775 6.049941 4.680036 4.364573 6.726593 16 17 18 19 20 16 H 0.000000 17 N 2.667458 0.000000 18 O 3.875066 1.214266 0.000000 19 O 2.380278 1.165480 2.102150 0.000000 20 H 4.294362 2.667740 2.431156 3.821741 0.000000 21 O 6.116804 5.145169 4.965859 6.259577 2.547533 22 H 7.827554 7.424236 7.400939 8.462483 4.996140 23 H 7.827554 7.424236 7.400939 8.462483 4.996140 21 22 23 21 O 0.000000 22 H 2.599815 0.000000 23 H 2.599815 1.765739 0.000000 Stoichiometry C9H9NO4 Framework group CS[SG(C9H5NO4),X(H4)] Deg. of freedom 41 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.161463 3.319957 0.000000 2 6 0 -1.691510 4.767384 0.000000 3 1 0 -2.552162 5.444275 0.000000 4 1 0 -1.085419 4.970235 0.887900 5 1 0 -1.085419 4.970235 -0.887900 6 8 0 -0.994918 2.462336 0.000000 7 6 0 -1.248760 1.151368 0.000000 8 6 0 -0.000000 0.331917 0.000000 9 6 0 -0.124435 -1.060330 -0.000000 10 6 0 1.028051 -1.840179 -0.000000 11 6 0 2.302341 -1.269285 -0.000000 12 6 0 2.417720 0.119866 0.000000 13 6 0 1.273955 0.920852 0.000000 14 1 0 1.359474 2.001535 0.000000 15 1 0 3.401641 0.579296 0.000000 16 1 0 3.172458 -1.913026 -0.000000 17 7 0 0.890236 -3.293894 -0.000000 18 8 0 -0.219592 -3.786562 -0.000000 19 8 0 1.878865 -3.911111 -0.000000 20 1 0 -1.104065 -1.522003 -0.000000 21 8 0 -2.361035 0.693837 0.000000 22 1 0 -2.770061 3.104703 -0.882870 23 1 0 -2.770061 3.104703 0.882870 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8317910 0.3214501 0.2744003 Standard basis: 6-31G(d) (6D, 7F) There are 168 symmetry adapted cartesian basis functions of A' symmetry. There are 60 symmetry adapted cartesian basis functions of A" symmetry. There are 168 symmetry adapted basis functions of A' symmetry. There are 60 symmetry adapted basis functions of A" symmetry. 228 basis functions, 428 primitive gaussians, 228 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 850.2273855715 Hartrees. NAtoms= 23 NActive= 23 NUniq= 21 SFac= 1.20D+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= 228 RedAO= T EigKep= 4.30D-04 NBF= 168 60 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 168 60 Initial guess from the checkpoint file: "/scratch/webmo-13362/556257/Gau-4269.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999812 -0.000000 0.000000 0.019372 Ang= 2.22 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') Virtual (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=520065201. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -703.938900919 A.U. after 15 cycles NFock= 15 Conv=0.53D-08 -V/T= 2.0085 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004647598 -0.000000000 0.006198418 2 6 -0.004638701 0.000000000 -0.003850028 3 1 -0.000069718 0.000000000 -0.000747230 4 1 0.000200053 0.000282946 0.001462260 5 1 0.000200053 -0.000282946 0.001462260 6 8 0.002890011 -0.000000000 0.014400170 7 6 -0.012848843 0.000000000 0.001513723 8 6 -0.003325276 0.000000000 0.001430253 9 6 -0.000233694 0.000000000 0.000511100 10 6 0.012765574 -0.000000000 0.014508483 11 6 0.000305606 0.000000000 -0.001511039 12 6 0.001197534 -0.000000000 -0.000239096 13 6 -0.000577195 0.000000000 -0.001725417 14 1 -0.000181030 0.000000000 -0.000162183 15 1 -0.000007206 0.000000000 -0.000324458 16 1 -0.000686388 0.000000000 0.000065325 17 7 0.066790370 -0.000000002 0.030422567 18 8 0.031934569 -0.000000001 -0.012585322 19 8 -0.110584774 0.000000003 -0.030086256 20 1 0.000028281 0.000000000 -0.000141645 21 8 0.014713422 -0.000000000 -0.016090150 22 1 -0.001260124 -0.000277355 -0.002255868 23 1 -0.001260124 0.000277355 -0.002255868 ------------------------------------------------------------------- Cartesian Forces: Max 0.110584774 RMS 0.017473379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.114597121 RMS 0.012123415 Search for a local minimum. Step number 3 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.13D-02 DEPred=-4.50D-02 R= 4.74D-01 Trust test= 4.74D-01 RLast= 4.82D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00237 0.00237 0.00280 Eigenvalues --- 0.00369 0.00369 0.01281 0.01321 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.05015 0.05567 0.05571 0.05608 Eigenvalues --- 0.10998 0.13545 0.15979 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16043 0.21991 Eigenvalues --- 0.22065 0.23427 0.23627 0.24096 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25060 0.25887 Eigenvalues --- 0.28495 0.28998 0.30565 0.32347 0.34086 Eigenvalues --- 0.34806 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34881 0.38444 Eigenvalues --- 0.38572 0.41767 0.41790 0.41790 0.45040 Eigenvalues --- 0.53792 0.75938 0.87553 RFO step: Lambda=-6.05031475D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.28933. Iteration 1 RMS(Cart)= 0.02940804 RMS(Int)= 0.00023852 Iteration 2 RMS(Cart)= 0.00030580 RMS(Int)= 0.00005044 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00005044 ClnCor: largest displacement from symmetrization is 3.04D-07 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87580 -0.00153 0.00505 -0.01400 -0.00895 2.86685 R2 2.73609 -0.00204 0.01367 -0.03023 -0.01656 2.71953 R3 2.06680 0.00039 -0.00112 0.00275 0.00163 2.06843 R4 2.06680 0.00039 -0.00112 0.00275 0.00163 2.06843 R5 2.06914 -0.00035 -0.00166 0.00217 0.00051 2.06965 R6 2.06738 0.00062 -0.00108 0.00317 0.00209 2.06947 R7 2.06738 0.00062 -0.00108 0.00317 0.00209 2.06947 R8 2.52338 0.01442 0.05381 -0.06618 -0.01237 2.51101 R9 2.82253 0.00241 0.00799 -0.01291 -0.00492 2.81761 R10 2.27278 0.02153 0.02025 -0.00310 0.01715 2.28993 R11 2.64145 -0.00051 0.00440 -0.00838 -0.00397 2.63748 R12 2.65223 -0.00103 0.00490 -0.00966 -0.00476 2.64747 R13 2.62963 -0.00096 0.00724 -0.01343 -0.00619 2.62345 R14 2.04651 0.00011 0.00214 -0.00351 -0.00137 2.04514 R15 2.63868 -0.00154 0.00606 -0.01254 -0.00648 2.63220 R16 2.75944 0.01424 0.01185 0.00738 0.01923 2.77867 R17 2.63415 -0.00070 0.00674 -0.01224 -0.00550 2.62865 R18 2.04537 0.00062 0.00252 -0.00311 -0.00059 2.04478 R19 2.63871 -0.00075 0.00705 -0.01261 -0.00555 2.63315 R20 2.05205 -0.00021 0.00069 -0.00179 -0.00110 2.05095 R21 2.04858 -0.00020 0.00169 -0.00339 -0.00170 2.04688 R22 2.29463 0.03254 0.01095 0.01650 0.02745 2.32208 R23 2.20244 0.11460 0.11857 0.02995 0.14852 2.35096 A1 1.89080 -0.00304 -0.00208 -0.00643 -0.00841 1.88239 A2 1.93803 0.00272 -0.00229 0.02605 0.02366 1.96169 A3 1.93803 0.00272 -0.00229 0.02605 0.02366 1.96169 A4 1.90896 -0.00067 -0.00032 -0.00842 -0.00870 1.90026 A5 1.90896 -0.00067 -0.00032 -0.00842 -0.00870 1.90026 A6 1.87889 -0.00109 0.00727 -0.02952 -0.02262 1.85627 A7 1.92330 -0.00180 -0.00609 0.00464 -0.00142 1.92188 A8 1.92564 0.00189 -0.00131 0.01383 0.01248 1.93811 A9 1.92564 0.00189 -0.00131 0.01383 0.01248 1.93811 A10 1.89741 -0.00041 0.00294 -0.01069 -0.00771 1.88970 A11 1.89741 -0.00041 0.00294 -0.01069 -0.00771 1.88970 A12 1.89377 -0.00123 0.00299 -0.01187 -0.00900 1.88478 A13 2.01348 0.00381 0.00530 -0.00561 -0.00031 2.01317 A14 1.96026 -0.00093 0.02164 -0.04957 -0.02793 1.93234 A15 2.15231 0.00438 -0.00959 0.03282 0.02322 2.17553 A16 2.17061 -0.00345 -0.01205 0.01675 0.00470 2.17532 A17 2.06239 -0.00230 0.00428 -0.01631 -0.01203 2.05035 A18 2.12784 0.00280 -0.00664 0.02134 0.01470 2.14254 A19 2.09296 -0.00050 0.00236 -0.00503 -0.00267 2.09029 A20 2.07655 -0.00001 -0.00059 -0.00095 -0.00154 2.07501 A21 2.10034 0.00009 0.00057 -0.00020 0.00036 2.10070 A22 2.10630 -0.00009 0.00002 0.00116 0.00118 2.10747 A23 2.12550 0.00073 -0.00155 0.00762 0.00608 2.13158 A24 2.07117 0.00148 0.00323 -0.00331 -0.00008 2.07109 A25 2.08651 -0.00220 -0.00168 -0.00431 -0.00600 2.08052 A26 2.07486 -0.00076 0.00205 -0.00803 -0.00599 2.06887 A27 2.08343 0.00069 0.00267 -0.00532 -0.00266 2.08078 A28 2.12489 0.00007 -0.00471 0.01336 0.00864 2.13354 A29 2.09886 0.00040 -0.00151 0.00423 0.00272 2.10158 A30 2.09051 -0.00045 0.00049 -0.00304 -0.00255 2.08796 A31 2.09381 0.00006 0.00103 -0.00119 -0.00017 2.09364 A32 2.09764 0.00014 -0.00076 0.00217 0.00140 2.09904 A33 2.08279 0.00008 0.00205 -0.00539 -0.00334 2.07945 A34 2.10276 -0.00022 -0.00129 0.00323 0.00193 2.10469 A35 2.08310 -0.01575 0.00322 -0.04981 -0.04659 2.03650 A36 2.03438 0.00645 0.00805 -0.00057 0.00748 2.04186 A37 2.16570 0.00930 -0.01126 0.05038 0.03912 2.20482 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04619 -0.00045 -0.00102 -0.00147 -0.00253 -1.04872 D3 1.04619 0.00045 0.00102 0.00147 0.00253 1.04872 D4 1.04495 0.00111 0.00306 -0.00133 0.00183 1.04677 D5 3.14035 0.00066 0.00204 -0.00280 -0.00070 3.13965 D6 -1.05046 0.00156 0.00408 0.00014 0.00435 -1.04610 D7 -1.04495 -0.00111 -0.00306 0.00133 -0.00183 -1.04677 D8 1.05046 -0.00156 -0.00408 -0.00014 -0.00435 1.04610 D9 -3.14035 -0.00066 -0.00204 0.00280 0.00070 -3.13965 D10 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D11 -1.02689 0.00105 -0.00422 0.02274 0.01844 -1.00845 D12 1.02689 -0.00105 0.00422 -0.02274 -0.01844 1.00845 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D14 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 -3.14159 -0.00000 -0.00000 0.00000 0.00000 -3.14159 D16 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D18 3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D27 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D34 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D36 3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D37 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D38 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 D39 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D40 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D41 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D42 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D43 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D44 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D45 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D46 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.114597 0.000450 NO RMS Force 0.012123 0.000300 NO Maximum Displacement 0.137300 0.001800 NO RMS Displacement 0.029494 0.001200 NO Predicted change in Energy=-1.209670D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.174303 -0.000000 -0.181752 2 6 0 -0.254032 -0.000000 1.333223 3 1 0 0.753155 -0.000000 1.763413 4 1 0 -0.783685 0.885912 1.699165 5 1 0 -0.783685 -0.885912 1.699165 6 8 0 -1.519039 0.000000 -0.694327 7 6 0 -1.622847 0.000000 -2.019037 8 6 0 -3.054414 0.000000 -2.435867 9 6 0 -3.326524 0.000000 -3.804779 10 6 0 -4.649464 0.000000 -4.225629 11 6 0 -5.712997 0.000000 -3.326146 12 6 0 -5.431267 0.000000 -1.963951 13 6 0 -4.111625 0.000000 -1.516602 14 1 0 -3.888944 0.000000 -0.456575 15 1 0 -6.246417 0.000000 -1.247403 16 1 0 -6.726144 0.000000 -3.706103 17 7 0 -4.930486 0.000000 -5.668934 18 8 0 -3.958251 0.000000 -6.420390 19 8 0 -6.126536 0.000000 -6.011263 20 1 0 -2.517275 0.000000 -4.523361 21 8 0 -0.682845 0.000000 -2.783760 22 1 0 0.353288 -0.876203 -0.571610 23 1 0 0.353288 0.876203 -0.571610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517071 0.000000 3 H 2.154959 1.095212 0.000000 4 H 2.166571 1.095119 1.775062 0.000000 5 H 2.166571 1.095119 1.775062 1.771824 0.000000 6 O 1.439114 2.389812 3.347142 2.656010 2.656010 7 C 2.339636 3.620953 4.466802 3.913318 3.913318 8 C 3.657331 4.695549 5.668469 4.799952 4.799952 9 C 4.802377 5.986591 6.902793 6.127338 6.127338 10 C 6.031584 7.086654 8.065788 7.129676 7.129676 11 C 6.369015 7.177048 8.228897 7.094837 7.094837 12 C 5.550847 6.138006 7.220826 5.983584 5.983584 13 C 4.157443 4.796095 5.867247 4.711813 4.711813 14 H 3.724793 4.051661 5.145623 3.882614 3.882614 15 H 6.164915 6.524439 7.619647 6.269653 6.269653 16 H 7.439602 8.202624 9.265826 8.081744 8.081744 17 N 7.261573 8.420179 9.356471 8.501157 8.501157 18 O 7.296497 8.593006 9.443092 8.762983 8.762983 19 O 8.331403 9.403604 10.381509 9.422398 9.422398 20 H 4.933466 6.278682 7.086554 6.519969 6.519969 21 O 2.651238 4.139255 4.768531 4.570736 4.570736 22 H 1.094565 2.182878 2.525858 3.090982 2.539531 23 H 1.094565 2.182878 2.525858 2.539531 3.090982 6 7 8 9 10 6 O 0.000000 7 C 1.328771 0.000000 8 C 2.321710 1.491017 0.000000 9 C 3.597487 2.468074 1.395695 0.000000 10 C 4.719073 3.745592 2.397381 1.388267 0.000000 11 C 4.951339 4.293933 2.803688 2.433998 1.392901 12 C 4.113085 3.808819 2.423249 2.796175 2.392991 13 C 2.719860 2.538988 1.400980 2.419120 2.761902 14 H 2.381801 2.752542 2.148032 3.395113 3.845018 15 H 4.759621 4.687517 3.406073 3.881488 3.379362 16 H 6.015375 5.374927 3.885242 3.401052 2.140679 17 N 6.031971 4.925669 3.737963 2.459220 1.470408 18 O 6.223949 4.982571 4.085749 2.690817 2.301032 19 O 7.035540 6.018395 4.713957 3.564917 2.317375 20 H 3.957016 2.659255 2.155493 1.082240 2.152876 21 O 2.250545 1.211778 2.396950 2.833993 4.220551 22 H 2.070845 2.601516 3.981911 4.976156 6.256766 23 H 2.070845 2.601516 3.981911 4.976156 6.256766 11 12 13 14 15 11 C 0.000000 12 C 1.391023 0.000000 13 C 2.416370 1.393405 0.000000 14 H 3.400237 2.156605 1.083164 0.000000 15 H 2.146091 1.085316 2.151698 2.486582 0.000000 16 H 1.082051 2.170668 3.410224 4.313831 2.505063 17 N 2.470016 3.738673 4.232303 5.315402 4.613199 18 O 3.557173 4.693572 4.906186 5.964218 5.656456 19 O 2.716775 4.106596 4.925631 5.988437 4.765368 20 H 3.412619 3.878392 3.403315 4.291879 4.963708 21 O 5.059310 4.818672 3.655438 3.961675 5.771804 22 H 6.719748 6.013936 4.647170 4.333301 6.691826 23 H 6.719748 6.013936 4.647170 4.333301 6.691826 16 17 18 19 20 16 H 0.000000 17 N 2.660281 0.000000 18 O 3.876672 1.228791 0.000000 19 O 2.381867 1.244076 2.206546 0.000000 20 H 4.287481 2.671315 2.382253 3.903923 0.000000 21 O 6.113279 5.134849 4.894217 6.328549 2.528111 22 H 7.791735 7.393829 7.318833 8.505626 4.962278 23 H 7.791735 7.393829 7.318833 8.505626 4.962278 21 22 23 21 O 0.000000 22 H 2.595171 0.000000 23 H 2.595171 1.752406 0.000000 Stoichiometry C9H9NO4 Framework group CS[SG(C9H5NO4),X(H4)] Deg. of freedom 41 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.045810 3.374365 0.000000 2 6 0 -1.503335 4.791131 0.000000 3 1 0 -2.329056 5.510628 0.000000 4 1 0 -0.886720 4.976146 0.885912 5 1 0 -0.886720 4.976146 -0.885912 6 8 0 -0.924326 2.472522 0.000000 7 6 0 -1.233584 1.180240 0.000000 8 6 0 -0.000000 0.342743 0.000000 9 6 0 -0.162753 -1.043430 -0.000000 10 6 0 0.966248 -1.851295 -0.000000 11 6 0 2.255123 -1.323115 -0.000000 12 6 0 2.406654 0.059630 -0.000000 13 6 0 1.288954 0.891689 -0.000000 14 1 0 1.403594 1.968770 0.000000 15 1 0 3.402876 0.490271 -0.000000 16 1 0 3.101986 -1.996656 -0.000000 17 7 0 0.789060 -3.310988 -0.000000 18 8 0 -0.367362 -3.726457 -0.000000 19 8 0 1.821524 -4.005066 -0.000000 20 1 0 -1.153987 -1.477824 -0.000000 21 8 0 -2.363427 0.742221 0.000000 22 1 0 -2.667830 3.165962 -0.876203 23 1 0 -2.667830 3.165962 0.876203 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8162029 0.3236899 0.2756650 Standard basis: 6-31G(d) (6D, 7F) There are 168 symmetry adapted cartesian basis functions of A' symmetry. There are 60 symmetry adapted cartesian basis functions of A" symmetry. There are 168 symmetry adapted basis functions of A' symmetry. There are 60 symmetry adapted basis functions of A" symmetry. 228 basis functions, 428 primitive gaussians, 228 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 848.5071054394 Hartrees. NAtoms= 23 NActive= 23 NUniq= 21 SFac= 1.20D+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= 228 RedAO= T EigKep= 4.24D-04 NBF= 168 60 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 168 60 Initial guess from the checkpoint file: "/scratch/webmo-13362/556257/Gau-4269.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999886 0.000000 -0.000000 0.015109 Ang= 1.73 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") Virtual (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=520065201. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -703.945923491 A.U. after 13 cycles NFock= 13 Conv=0.92D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007043729 -0.000000000 0.003293641 2 6 -0.001122499 0.000000000 0.000551169 3 1 0.000019552 0.000000000 -0.000507385 4 1 0.000388040 0.000269950 -0.000296314 5 1 0.000388040 -0.000269950 -0.000296314 6 8 0.004550228 -0.000000000 0.014114154 7 6 -0.009151663 0.000000000 -0.008657474 8 6 -0.002384153 0.000000000 -0.004983114 9 6 0.000917596 -0.000000000 -0.001062436 10 6 -0.000001790 -0.000000000 0.000778503 11 6 -0.000922550 0.000000000 -0.001494305 12 6 -0.001645469 0.000000000 0.001684897 13 6 0.001129713 -0.000000000 0.000905652 14 1 -0.000560669 0.000000000 0.000526520 15 1 -0.000189418 0.000000000 0.000250628 16 1 -0.000845862 0.000000000 0.000304873 17 7 -0.011270111 0.000000000 0.002456533 18 8 -0.006553438 0.000000000 -0.005084557 19 8 0.017855733 -0.000000000 -0.000647461 20 1 0.000378467 -0.000000000 0.000108430 21 8 0.003903874 -0.000000000 -0.003330838 22 1 -0.000963676 -0.001238242 0.000692600 23 1 -0.000963675 0.001238242 0.000692600 ------------------------------------------------------------------- Cartesian Forces: Max 0.017855733 RMS 0.003882911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018918129 RMS 0.003289123 Search for a local minimum. Step number 4 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -7.02D-03 DEPred=-1.21D-02 R= 5.81D-01 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 8.4853D-01 5.4503D-01 Trust test= 5.81D-01 RLast= 1.82D-01 DXMaxT set to 5.45D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00237 0.00237 0.00281 Eigenvalues --- 0.00369 0.00369 0.01281 0.01323 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.04978 0.05401 0.05446 0.05531 Eigenvalues --- 0.10856 0.13541 0.15803 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16006 0.16041 0.21840 Eigenvalues --- 0.22004 0.23023 0.23645 0.23773 0.25000 Eigenvalues --- 0.25000 0.25000 0.25060 0.25281 0.26322 Eigenvalues --- 0.28397 0.29041 0.30538 0.32483 0.34783 Eigenvalues --- 0.34799 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34816 0.37107 0.38484 Eigenvalues --- 0.38571 0.41740 0.41790 0.41790 0.45756 Eigenvalues --- 0.74952 0.78452 0.93651 RFO step: Lambda=-2.04535764D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.20871. Iteration 1 RMS(Cart)= 0.02910295 RMS(Int)= 0.00015914 Iteration 2 RMS(Cart)= 0.00022969 RMS(Int)= 0.00002201 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00002201 ClnCor: largest displacement from symmetrization is 1.22D-07 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86685 -0.00053 0.00187 -0.00085 0.00102 2.86787 R2 2.71953 0.00595 0.00346 0.01175 0.01520 2.73473 R3 2.06843 0.00028 -0.00034 0.00042 0.00008 2.06851 R4 2.06843 0.00028 -0.00034 0.00042 0.00008 2.06851 R5 2.06965 -0.00018 -0.00011 -0.00068 -0.00079 2.06886 R6 2.06947 -0.00007 -0.00044 -0.00009 -0.00053 2.06895 R7 2.06947 -0.00007 -0.00044 -0.00009 -0.00053 2.06895 R8 2.51101 0.01892 0.00258 0.04828 0.05086 2.56187 R9 2.81761 0.00568 0.00103 0.00986 0.01089 2.82850 R10 2.28993 0.00513 -0.00358 0.00693 0.00335 2.29327 R11 2.63748 0.00253 0.00083 0.00194 0.00277 2.64025 R12 2.64747 0.00167 0.00099 0.00198 0.00298 2.65044 R13 2.62345 0.00221 0.00129 0.00228 0.00357 2.62701 R14 2.04514 0.00021 0.00029 0.00066 0.00095 2.04608 R15 2.63220 0.00206 0.00135 0.00200 0.00335 2.63556 R16 2.77867 0.00321 -0.00401 0.00574 0.00173 2.78040 R17 2.62865 0.00210 0.00115 0.00219 0.00334 2.63199 R18 2.04478 0.00068 0.00012 0.00176 0.00188 2.04666 R19 2.63315 0.00172 0.00116 0.00228 0.00344 2.63659 R20 2.05095 0.00031 0.00023 0.00025 0.00048 2.05143 R21 2.04688 0.00040 0.00035 0.00084 0.00119 2.04808 R22 2.32208 -0.00208 -0.00573 0.00088 -0.00485 2.31723 R23 2.35096 -0.01699 -0.03100 0.01276 -0.01824 2.33272 A1 1.88239 0.00020 0.00176 -0.00885 -0.00719 1.87520 A2 1.96169 -0.00060 -0.00494 -0.00309 -0.00804 1.95365 A3 1.96169 -0.00060 -0.00494 -0.00309 -0.00804 1.95365 A4 1.90026 -0.00014 0.00182 -0.00405 -0.00232 1.89794 A5 1.90026 -0.00014 0.00182 -0.00405 -0.00232 1.89794 A6 1.85627 0.00131 0.00472 0.02313 0.02795 1.88422 A7 1.92188 -0.00068 0.00030 -0.00945 -0.00918 1.91271 A8 1.93811 -0.00020 -0.00260 -0.00000 -0.00260 1.93551 A9 1.93811 -0.00020 -0.00260 -0.00000 -0.00260 1.93551 A10 1.88970 0.00028 0.00161 0.00176 0.00334 1.89304 A11 1.88970 0.00028 0.00161 0.00176 0.00334 1.89304 A12 1.88478 0.00056 0.00188 0.00632 0.00822 1.89300 A13 2.01317 0.00591 0.00007 0.01070 0.01077 2.02394 A14 1.93234 0.00935 0.00583 0.02769 0.03351 1.96585 A15 2.17553 -0.00454 -0.00485 -0.01311 -0.01795 2.15758 A16 2.17532 -0.00481 -0.00098 -0.01458 -0.01556 2.15976 A17 2.05035 -0.00025 0.00251 -0.00062 0.00189 2.05225 A18 2.14254 0.00021 -0.00307 -0.00144 -0.00451 2.13803 A19 2.09029 0.00004 0.00056 0.00206 0.00262 2.09291 A20 2.07501 0.00005 0.00032 -0.00247 -0.00215 2.07287 A21 2.10070 -0.00036 -0.00008 -0.00016 -0.00023 2.10047 A22 2.10747 0.00032 -0.00025 0.00262 0.00238 2.10985 A23 2.13158 -0.00047 -0.00127 0.00110 -0.00017 2.13141 A24 2.07109 0.00214 0.00002 0.00573 0.00575 2.07684 A25 2.08052 -0.00167 0.00125 -0.00683 -0.00558 2.07494 A26 2.06887 0.00039 0.00125 0.00075 0.00200 2.07087 A27 2.08078 0.00040 0.00055 0.00370 0.00426 2.08503 A28 2.13354 -0.00079 -0.00180 -0.00445 -0.00626 2.12728 A29 2.10158 -0.00010 -0.00057 -0.00129 -0.00186 2.09972 A30 2.08796 0.00012 0.00053 0.00040 0.00093 2.08889 A31 2.09364 -0.00001 0.00003 0.00089 0.00092 2.09457 A32 2.09904 0.00009 -0.00029 -0.00015 -0.00045 2.09859 A33 2.07945 0.00063 0.00070 0.00342 0.00412 2.08357 A34 2.10469 -0.00072 -0.00040 -0.00327 -0.00367 2.10102 A35 2.03650 0.00809 0.00972 0.02064 0.03036 2.06687 A36 2.04186 0.00246 -0.00156 0.00714 0.00558 2.04744 A37 2.20482 -0.01055 -0.00816 -0.02778 -0.03595 2.16887 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.04872 -0.00022 0.00053 -0.00399 -0.00345 -1.05216 D3 1.04872 0.00022 -0.00053 0.00399 0.00345 1.05216 D4 1.04677 0.00042 -0.00038 0.01278 0.01235 1.05912 D5 3.13965 0.00020 0.00015 0.00879 0.00890 -3.13463 D6 -1.04610 0.00064 -0.00091 0.01677 0.01580 -1.03030 D7 -1.04677 -0.00042 0.00038 -0.01278 -0.01235 -1.05912 D8 1.04610 -0.00064 0.00091 -0.01677 -0.01580 1.03030 D9 -3.13965 -0.00020 -0.00015 -0.00879 -0.00890 3.13463 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.00845 -0.00070 -0.00385 -0.01154 -0.01537 -1.02382 D12 1.00845 0.00070 0.00385 0.01154 0.01537 1.02382 D13 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D14 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D17 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D28 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D31 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D33 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D34 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D35 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D36 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 D37 3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D38 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D39 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 D40 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D44 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D45 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D46 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.018918 0.000450 NO RMS Force 0.003289 0.000300 NO Maximum Displacement 0.084993 0.001800 NO RMS Displacement 0.029101 0.001200 NO Predicted change in Energy=-1.279895D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.143877 -0.000000 -0.160363 2 6 0 -0.214966 -0.000000 1.355583 3 1 0 0.798132 -0.000000 1.770565 4 1 0 -0.739710 0.888323 1.721914 5 1 0 -0.739710 -0.888323 1.721914 6 8 0 -1.502672 0.000000 -0.658302 7 6 0 -1.640552 0.000000 -2.006955 8 6 0 -3.073465 0.000000 -2.439511 9 6 0 -3.334969 0.000000 -3.811983 10 6 0 -4.657244 0.000000 -4.241079 11 6 0 -5.727184 0.000000 -3.346456 12 6 0 -5.455510 0.000000 -1.980417 13 6 0 -4.136751 0.000000 -1.524863 14 1 0 -3.923968 0.000000 -0.462160 15 1 0 -6.275634 0.000000 -1.269177 16 1 0 -6.740740 0.000000 -3.728152 17 7 0 -4.938373 0.000000 -5.685294 18 8 0 -3.991346 0.000000 -6.464244 19 8 0 -6.123211 0.000000 -6.031643 20 1 0 -2.519496 0.000000 -4.524256 21 8 0 -0.703576 0.000000 -2.778173 22 1 0 0.371887 -0.885318 -0.545540 23 1 0 0.371887 0.885318 -0.545540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517612 0.000000 3 H 2.148456 1.094796 0.000000 4 H 2.164971 1.094839 1.776638 0.000000 5 H 2.164971 1.094839 1.776638 1.776647 0.000000 6 O 1.447157 2.390380 3.345607 2.652669 2.652669 7 C 2.376960 3.652254 4.496314 3.937652 3.937652 8 C 3.711738 4.751185 5.719616 4.853142 4.853142 9 C 4.849473 6.036402 6.946032 6.176447 6.176447 10 C 6.084629 7.145380 8.117942 7.189817 7.189817 11 C 6.428414 7.245255 8.292385 7.166058 7.166058 12 C 5.614805 6.212262 7.292318 6.060952 6.060952 13 C 4.219585 4.865939 5.934047 4.782318 4.782318 14 H 3.792119 4.130482 5.223340 3.962171 3.962171 15 H 6.231204 6.604624 7.699233 6.354699 6.354699 16 H 7.499847 8.272248 9.331156 8.155041 8.155041 17 N 7.315193 8.478474 9.407301 8.560643 8.560643 18 O 7.385251 8.683936 9.526341 8.852990 8.852990 19 O 8.379998 9.459306 10.429738 9.480973 9.480973 20 H 4.968614 6.315328 7.115576 6.555257 6.555257 21 O 2.676974 4.162533 4.790213 4.587070 4.587070 22 H 1.094606 2.177717 2.515912 3.085903 2.525273 23 H 1.094606 2.177717 2.515912 2.525273 3.085903 6 7 8 9 10 6 O 0.000000 7 C 1.355684 0.000000 8 C 2.374890 1.496778 0.000000 9 C 3.647330 2.475717 1.397163 0.000000 10 C 4.773638 3.753896 2.398750 1.390156 0.000000 11 C 5.007263 4.300561 2.804420 2.437091 1.394676 12 C 4.168083 3.815050 2.425882 2.802022 2.397461 13 C 2.772959 2.542326 1.402554 2.423587 2.765636 14 H 2.429227 2.756878 2.152503 3.401211 3.849405 15 H 4.811895 4.693432 3.409335 3.887592 3.383989 16 H 6.071354 5.382791 3.887094 3.406803 2.145705 17 N 6.088899 4.940222 3.743392 2.465806 1.471323 18 O 6.316840 5.039212 4.128072 2.732274 2.320751 19 O 7.086761 6.024313 4.712151 3.563873 2.314126 20 H 3.997441 2.666336 2.157092 1.082741 2.156422 21 O 2.265482 1.213549 2.393965 2.827187 4.215635 22 H 2.076168 2.639969 4.030058 5.019384 6.303408 23 H 2.076168 2.639969 4.030058 5.019384 6.303408 11 12 13 14 15 11 C 0.000000 12 C 1.392792 0.000000 13 C 2.418198 1.395226 0.000000 14 H 3.401581 2.156554 1.083796 0.000000 15 H 2.148461 1.085572 2.154111 2.486285 0.000000 16 H 1.083045 2.169422 3.411047 4.312877 2.502575 17 N 2.468276 3.740794 4.236955 5.320728 4.614147 18 O 3.568436 4.716829 4.941521 6.002462 5.675094 19 O 2.714234 4.105881 4.925149 5.987972 4.764905 20 H 3.417086 3.884752 3.407620 4.298042 4.970323 21 O 5.055649 4.818432 3.654788 3.966716 5.772772 22 H 6.769608 6.066400 4.697944 4.386924 6.745144 23 H 6.769608 6.066400 4.697944 4.386924 6.745144 16 17 18 19 20 16 H 0.000000 17 N 2.660626 0.000000 18 O 3.878835 1.226223 0.000000 19 O 2.384830 1.234423 2.175314 0.000000 20 H 4.295659 2.683090 2.435138 3.906274 0.000000 21 O 6.111449 5.136619 4.939286 6.321195 2.519200 22 H 7.842338 7.443099 7.406258 8.547948 4.997406 23 H 7.842338 7.443099 7.406258 8.547948 4.997406 21 22 23 21 O 0.000000 22 H 2.631551 0.000000 23 H 2.631551 1.770637 0.000000 Stoichiometry C9H9NO4 Framework group CS[SG(C9H5NO4),X(H4)] Deg. of freedom 41 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.202917 3.325686 -0.000000 2 6 0 -1.723959 4.765737 -0.000000 3 1 0 -2.586823 5.439564 -0.000000 4 1 0 -1.119619 4.976277 0.888323 5 1 0 -1.119619 4.976277 -0.888323 6 8 0 -1.029739 2.478386 -0.000000 7 6 0 -1.262233 1.142787 -0.000000 8 6 0 0.000000 0.338354 0.000000 9 6 0 -0.119940 -1.053651 -0.000000 10 6 0 1.036726 -1.824792 0.000000 11 6 0 2.308956 -1.253342 0.000000 12 6 0 2.417362 0.135224 0.000000 13 6 0 1.271247 0.930883 0.000000 14 1 0 1.354199 2.011499 0.000000 15 1 0 3.399449 0.597794 0.000000 16 1 0 3.181274 -1.895252 0.000000 17 7 0 0.916250 -3.291174 -0.000000 18 8 0 -0.206334 -3.784559 -0.000000 19 8 0 1.963023 -3.945442 0.000000 20 1 0 -1.097829 -1.518476 -0.000000 21 8 0 -2.373048 0.654124 -0.000000 22 1 0 -2.803717 3.094574 -0.885318 23 1 0 -2.803717 3.094574 0.885318 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8185806 0.3186013 0.2720310 Standard basis: 6-31G(d) (6D, 7F) There are 168 symmetry adapted cartesian basis functions of A' symmetry. There are 60 symmetry adapted cartesian basis functions of A" symmetry. There are 168 symmetry adapted basis functions of A' symmetry. There are 60 symmetry adapted basis functions of A" symmetry. 228 basis functions, 428 primitive gaussians, 228 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 845.2067212867 Hartrees. NAtoms= 23 NActive= 23 NUniq= 21 SFac= 1.20D+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= 228 RedAO= T EigKep= 4.30D-04 NBF= 168 60 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 168 60 Initial guess from the checkpoint file: "/scratch/webmo-13362/556257/Gau-4269.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999817 -0.000000 -0.000000 -0.019152 Ang= -2.19 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") Virtual (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=520065201. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -703.946968806 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000341128 -0.000000000 0.000973493 2 6 -0.000735893 0.000000000 -0.000856185 3 1 0.000120608 -0.000000000 0.000353511 4 1 0.000208880 -0.000059499 0.000193019 5 1 0.000208880 0.000059499 0.000193019 6 8 -0.002593054 0.000000000 -0.005231807 7 6 0.001214420 -0.000000000 0.003874585 8 6 0.000262794 -0.000000000 0.002479024 9 6 0.000076585 0.000000000 -0.001226500 10 6 0.001766112 -0.000000000 0.001395824 11 6 -0.000770406 0.000000000 -0.000451335 12 6 0.000075701 -0.000000000 0.000253885 13 6 0.000412471 -0.000000000 -0.000183158 14 1 0.000174210 -0.000000000 0.000129098 15 1 -0.000020162 0.000000000 0.000017279 16 1 0.000083442 -0.000000000 -0.000072190 17 7 -0.008056987 0.000000000 -0.002906981 18 8 0.004501222 -0.000000000 0.000347912 19 8 0.002345189 -0.000000000 0.002085438 20 1 0.000056413 -0.000000000 -0.000099918 21 8 0.000360133 -0.000000000 -0.000149415 22 1 -0.000015843 0.000356045 -0.000559300 23 1 -0.000015843 -0.000356045 -0.000559300 ------------------------------------------------------------------- Cartesian Forces: Max 0.008056987 RMS 0.001577903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005717258 RMS 0.000949108 Search for a local minimum. Step number 5 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.05D-03 DEPred=-1.28D-03 R= 8.17D-01 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 9.1662D-01 3.0373D-01 Trust test= 8.17D-01 RLast= 1.01D-01 DXMaxT set to 5.45D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00237 0.00237 0.00281 Eigenvalues --- 0.00369 0.00369 0.01282 0.01323 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.05105 0.05446 0.05471 0.05610 Eigenvalues --- 0.10674 0.13478 0.15750 0.15994 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16065 0.21779 Eigenvalues --- 0.22024 0.23020 0.23500 0.23845 0.24870 Eigenvalues --- 0.25000 0.25000 0.25015 0.25675 0.27247 Eigenvalues --- 0.28388 0.29086 0.30803 0.32878 0.34784 Eigenvalues --- 0.34807 0.34809 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34839 0.38304 0.38559 Eigenvalues --- 0.41516 0.41778 0.41789 0.42623 0.48859 Eigenvalues --- 0.73186 0.77475 0.93566 RFO step: Lambda=-9.78038642D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.20169. Iteration 1 RMS(Cart)= 0.00619041 RMS(Int)= 0.00002006 Iteration 2 RMS(Cart)= 0.00002013 RMS(Int)= 0.00000379 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000379 ClnCor: largest displacement from symmetrization is 1.28D-07 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86787 -0.00011 -0.00021 -0.00113 -0.00133 2.86654 R2 2.73473 0.00001 -0.00307 0.00317 0.00010 2.73483 R3 2.06851 -0.00010 -0.00002 0.00004 0.00003 2.06853 R4 2.06851 -0.00010 -0.00002 0.00004 0.00003 2.06853 R5 2.06886 0.00025 0.00016 0.00045 0.00061 2.06947 R6 2.06895 -0.00008 0.00011 -0.00011 -0.00001 2.06894 R7 2.06895 -0.00008 0.00011 -0.00011 -0.00001 2.06894 R8 2.56187 -0.00572 -0.01026 -0.00098 -0.01123 2.55064 R9 2.82850 -0.00138 -0.00220 0.00016 -0.00204 2.82646 R10 2.29327 0.00037 -0.00068 0.00194 0.00127 2.29454 R11 2.64025 0.00043 -0.00056 0.00158 0.00102 2.64128 R12 2.65044 -0.00037 -0.00060 -0.00022 -0.00082 2.64962 R13 2.62701 -0.00045 -0.00072 -0.00026 -0.00098 2.62603 R14 2.04608 0.00011 -0.00019 0.00030 0.00011 2.04619 R15 2.63556 0.00020 -0.00068 0.00091 0.00023 2.63579 R16 2.78040 0.00070 -0.00035 0.00476 0.00441 2.78481 R17 2.63199 0.00048 -0.00067 0.00148 0.00081 2.63280 R18 2.04666 -0.00005 -0.00038 0.00030 -0.00008 2.04658 R19 2.63659 0.00032 -0.00069 0.00102 0.00033 2.63692 R20 2.05143 0.00003 -0.00010 0.00016 0.00006 2.05150 R21 2.04808 0.00016 -0.00024 0.00052 0.00028 2.04835 R22 2.31723 0.00326 0.00098 0.00330 0.00428 2.32150 R23 2.33272 -0.00284 0.00368 -0.00853 -0.00485 2.32787 A1 1.87520 0.00006 0.00145 -0.00065 0.00082 1.87602 A2 1.95365 0.00049 0.00162 0.00347 0.00510 1.95875 A3 1.95365 0.00049 0.00162 0.00347 0.00510 1.95875 A4 1.89794 -0.00029 0.00047 -0.00300 -0.00253 1.89541 A5 1.89794 -0.00029 0.00047 -0.00300 -0.00253 1.89541 A6 1.88422 -0.00049 -0.00564 -0.00066 -0.00632 1.87790 A7 1.91271 0.00027 0.00185 -0.00082 0.00103 1.91374 A8 1.93551 0.00024 0.00053 0.00178 0.00231 1.93782 A9 1.93551 0.00024 0.00053 0.00178 0.00231 1.93782 A10 1.89304 -0.00031 -0.00067 -0.00200 -0.00267 1.89036 A11 1.89304 -0.00031 -0.00067 -0.00200 -0.00267 1.89036 A12 1.89300 -0.00015 -0.00166 0.00111 -0.00055 1.89244 A13 2.02394 -0.00140 -0.00217 0.00063 -0.00155 2.02239 A14 1.96585 -0.00242 -0.00676 -0.00020 -0.00696 1.95890 A15 2.15758 0.00108 0.00362 0.00029 0.00391 2.16149 A16 2.15976 0.00134 0.00314 -0.00010 0.00304 2.16280 A17 2.05225 -0.00027 -0.00038 -0.00160 -0.00198 2.05026 A18 2.13803 0.00002 0.00091 0.00082 0.00173 2.13976 A19 2.09291 0.00026 -0.00053 0.00078 0.00025 2.09316 A20 2.07287 -0.00037 0.00043 -0.00148 -0.00105 2.07181 A21 2.10047 0.00023 0.00005 0.00046 0.00051 2.10098 A22 2.10985 0.00015 -0.00048 0.00102 0.00054 2.11039 A23 2.13141 0.00056 0.00003 0.00182 0.00185 2.13326 A24 2.07684 -0.00081 -0.00116 -0.00062 -0.00178 2.07506 A25 2.07494 0.00025 0.00113 -0.00120 -0.00007 2.07486 A26 2.07087 -0.00040 -0.00040 -0.00113 -0.00153 2.06934 A27 2.08503 0.00010 -0.00086 0.00084 -0.00002 2.08501 A28 2.12728 0.00030 0.00126 0.00029 0.00156 2.12883 A29 2.09972 -0.00003 0.00037 -0.00004 0.00033 2.10005 A30 2.08889 0.00001 -0.00019 0.00003 -0.00016 2.08874 A31 2.09457 0.00001 -0.00019 0.00001 -0.00018 2.09439 A32 2.09859 -0.00002 0.00009 0.00006 0.00015 2.09874 A33 2.08357 -0.00014 -0.00083 0.00014 -0.00069 2.08288 A34 2.10102 0.00016 0.00074 -0.00019 0.00055 2.10157 A35 2.06687 -0.00379 -0.00612 -0.00678 -0.01290 2.05396 A36 2.04744 0.00033 -0.00113 0.00364 0.00251 2.04996 A37 2.16887 0.00346 0.00725 0.00314 0.01039 2.17927 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05216 -0.00006 0.00070 -0.00190 -0.00120 -1.05337 D3 1.05216 0.00006 -0.00070 0.00190 0.00120 1.05337 D4 1.05912 0.00003 -0.00249 0.00206 -0.00042 1.05870 D5 -3.13463 -0.00003 -0.00180 0.00017 -0.00162 -3.13626 D6 -1.03030 0.00009 -0.00319 0.00396 0.00078 -1.02952 D7 -1.05912 -0.00003 0.00249 -0.00206 0.00042 -1.05870 D8 1.03030 -0.00009 0.00319 -0.00396 -0.00078 1.02952 D9 3.13463 0.00003 0.00180 -0.00017 0.00162 3.13626 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.02382 0.00046 0.00310 0.00207 0.00516 -1.01866 D12 1.02382 -0.00046 -0.00310 -0.00207 -0.00516 1.01866 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 D22 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D25 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 D31 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D34 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 3.14159 0.00000 0.00000 -0.00000 0.00000 -3.14159 D38 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 D39 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D41 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D42 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D43 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D44 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D45 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 D46 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.005717 0.000450 NO RMS Force 0.000949 0.000300 NO Maximum Displacement 0.024123 0.001800 NO RMS Displacement 0.006195 0.001200 NO Predicted change in Energy=-1.157366D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.148701 -0.000000 -0.164377 2 6 0 -0.222533 -0.000000 1.350732 3 1 0 0.789668 -0.000000 1.768738 4 1 0 -0.746547 0.888144 1.718530 5 1 0 -0.746547 -0.888144 1.718530 6 8 0 -1.506219 0.000000 -0.665937 7 6 0 -1.637856 0.000000 -2.009241 8 6 0 -3.070923 0.000000 -2.437537 9 6 0 -3.333589 0.000000 -3.810338 10 6 0 -4.656150 0.000000 -4.236860 11 6 0 -5.726209 0.000000 -3.342189 12 6 0 -5.452393 0.000000 -1.976143 13 6 0 -4.132937 0.000000 -1.522080 14 1 0 -3.918295 0.000000 -0.459603 15 1 0 -6.271581 0.000000 -1.263775 16 1 0 -6.739706 0.000000 -3.723920 17 7 0 -4.937787 0.000000 -5.683355 18 8 0 -3.979056 0.000000 -6.451478 19 8 0 -6.119304 0.000000 -6.031902 20 1 0 -2.518989 0.000000 -4.523696 21 8 0 -0.700143 0.000000 -2.780619 22 1 0 0.367374 -0.883293 -0.553807 23 1 0 0.367374 0.883293 -0.553807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516907 0.000000 3 H 2.148830 1.095117 0.000000 4 H 2.166000 1.094836 1.775184 0.000000 5 H 2.166000 1.094836 1.775184 1.776288 0.000000 6 O 1.447211 2.390566 3.346452 2.655482 2.655482 7 C 2.370888 3.645897 4.490657 3.934401 3.934401 8 C 3.702248 4.739652 5.709371 4.844008 4.844008 9 C 4.841131 6.026219 6.937387 6.168465 6.168465 10 C 6.074720 7.132892 8.107043 7.179169 7.179169 11 C 6.419275 7.232839 8.281197 7.155188 7.155188 12 C 5.604610 6.198349 7.279249 6.048503 6.048503 13 C 4.209216 4.852248 5.921278 4.770534 4.770534 14 H 3.781138 4.115333 5.208687 3.948804 3.948804 15 H 6.220799 6.589888 7.684880 6.341053 6.341053 16 H 7.490774 8.259881 9.319912 8.144140 8.144140 17 N 7.307152 8.468294 9.398800 8.552379 8.552379 18 O 7.362015 8.659443 9.503299 8.831022 8.831022 19 O 8.371138 9.448555 10.420359 9.472302 9.472302 20 H 4.962049 6.307346 7.109285 6.549483 6.549483 21 O 2.673726 4.158867 4.787085 4.586206 4.586206 22 H 1.094621 2.180704 2.520467 3.089065 2.530684 23 H 1.094621 2.180704 2.520467 2.530684 3.089065 6 7 8 9 10 6 O 0.000000 7 C 1.349739 0.000000 8 C 2.363655 1.495700 0.000000 9 C 3.636831 2.473754 1.397704 0.000000 10 C 4.761676 3.751317 2.398022 1.389636 0.000000 11 C 4.997063 4.300160 2.805163 2.437989 1.394799 12 C 4.157995 3.814680 2.425754 2.802427 2.396841 13 C 2.762721 2.542195 1.402118 2.423856 2.764739 14 H 2.420885 2.757132 2.151804 3.401368 3.848649 15 H 4.802716 4.693307 3.409095 3.888030 3.383616 16 H 6.061406 5.382285 3.887769 3.407212 2.145767 17 N 6.078663 4.938487 3.744398 2.466099 1.473658 18 O 6.291853 5.021423 4.115390 2.718870 2.315813 19 O 7.076307 6.022057 4.712970 3.563082 2.315814 20 H 3.988485 2.664372 2.157937 1.082800 2.156324 21 O 2.263104 1.214219 2.395475 2.827607 4.215522 22 H 2.074399 2.630484 4.018772 5.008226 6.291333 23 H 2.074399 2.630484 4.018772 5.008226 6.291333 11 12 13 14 15 11 C 0.000000 12 C 1.393218 0.000000 13 C 2.418948 1.395398 0.000000 14 H 3.402625 2.157162 1.083941 0.000000 15 H 2.148775 1.085605 2.154187 2.486895 0.000000 16 H 1.083002 2.170691 3.412234 4.314640 2.504287 17 N 2.470357 3.742758 4.238395 5.322307 4.616459 18 O 3.566542 4.711618 4.931800 5.992183 5.671679 19 O 2.718286 4.110225 4.927894 5.991239 4.770557 20 H 3.417926 3.885214 3.408009 4.298245 4.970818 21 O 5.057341 4.819860 3.656226 3.967822 5.774230 22 H 6.759219 6.055818 4.687277 4.376762 6.734983 23 H 6.759219 6.055818 4.687277 4.376762 6.734983 16 17 18 19 20 16 H 0.000000 17 N 2.662010 0.000000 18 O 3.880820 1.228487 0.000000 19 O 2.389912 1.231855 2.180988 0.000000 20 H 4.295823 2.682424 2.418293 3.903454 0.000000 21 O 6.112784 5.136488 4.922040 6.319663 2.519229 22 H 7.832012 7.432174 7.379308 8.536200 4.987115 23 H 7.832012 7.432174 7.379308 8.536200 4.987115 21 22 23 21 O 0.000000 22 H 2.622687 0.000000 23 H 2.622687 1.766585 0.000000 Stoichiometry C9H9NO4 Framework group CS[SG(C9H5NO4),X(H4)] Deg. of freedom 41 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.190018 3.324984 0.000000 2 6 0 -1.705063 4.762282 0.000000 3 1 0 -2.564557 5.440921 0.000000 4 1 0 -1.100502 4.972925 0.888144 5 1 0 -1.100502 4.972925 -0.888144 6 8 0 -1.021172 2.471628 0.000000 7 6 0 -1.261537 1.143464 0.000000 8 6 0 -0.000000 0.339945 0.000000 9 6 0 -0.122379 -1.052391 -0.000000 10 6 0 1.033339 -1.824014 -0.000000 11 6 0 2.307116 -1.255722 -0.000000 12 6 0 2.416924 0.133162 -0.000000 13 6 0 1.271716 0.930429 0.000000 14 1 0 1.355511 2.011127 0.000000 15 1 0 3.399569 0.594625 -0.000000 16 1 0 3.177766 -1.899820 -0.000000 17 7 0 0.909077 -3.292423 -0.000000 18 8 0 -0.223035 -3.769397 -0.000000 19 8 0 1.950421 -3.950503 -0.000000 20 1 0 -1.100881 -1.516060 -0.000000 21 8 0 -2.374318 0.657618 0.000000 22 1 0 -2.792853 3.091362 -0.883293 23 1 0 -2.792853 3.091362 0.883293 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8158457 0.3197161 0.2727794 Standard basis: 6-31G(d) (6D, 7F) There are 168 symmetry adapted cartesian basis functions of A' symmetry. There are 60 symmetry adapted cartesian basis functions of A" symmetry. There are 168 symmetry adapted basis functions of A' symmetry. There are 60 symmetry adapted basis functions of A" symmetry. 228 basis functions, 428 primitive gaussians, 228 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 845.7848409391 Hartrees. NAtoms= 23 NActive= 23 NUniq= 21 SFac= 1.20D+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= 228 RedAO= T EigKep= 4.31D-04 NBF= 168 60 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 168 60 Initial guess from the checkpoint file: "/scratch/webmo-13362/556257/Gau-4269.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000000 0.000000 0.001314 Ang= 0.15 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") Virtual (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=520065201. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -703.947095798 A.U. after 11 cycles NFock= 11 Conv=0.99D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000591908 -0.000000000 0.000274726 2 6 -0.000057159 0.000000000 -0.000170698 3 1 0.000060491 -0.000000000 0.000113065 4 1 0.000072474 -0.000015676 -0.000068949 5 1 0.000072474 0.000015676 -0.000068949 6 8 -0.000763720 0.000000000 -0.001249543 7 6 0.000111463 -0.000000000 0.000871087 8 6 0.000003153 -0.000000000 0.000258800 9 6 0.000002955 0.000000000 -0.000411598 10 6 0.000356433 -0.000000000 0.000576834 11 6 -0.000027775 0.000000000 -0.000236759 12 6 -0.000141671 0.000000000 0.000089539 13 6 0.000190096 -0.000000000 0.000007144 14 1 -0.000001914 -0.000000000 0.000020485 15 1 -0.000002294 -0.000000000 0.000034409 16 1 -0.000020979 0.000000000 0.000012991 17 7 -0.001800012 0.000000000 -0.000159512 18 8 0.000370158 -0.000000000 -0.000515417 19 8 0.001200525 -0.000000000 0.000230715 20 1 -0.000044842 0.000000000 0.000070356 21 8 -0.000067947 0.000000000 0.000194950 22 1 -0.000051907 0.000031915 0.000063161 23 1 -0.000051907 -0.000031915 0.000063161 ------------------------------------------------------------------- Cartesian Forces: Max 0.001800012 RMS 0.000370236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001216773 RMS 0.000201342 Search for a local minimum. Step number 6 out of a maximum of 116 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 2 3 4 5 6 DE= -1.27D-04 DEPred=-1.16D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.78D-02 DXNew= 9.1662D-01 8.3282D-02 Trust test= 1.10D+00 RLast= 2.78D-02 DXMaxT set to 5.45D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00230 0.00230 0.00237 0.00237 0.00281 Eigenvalues --- 0.00369 0.00369 0.01283 0.01324 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.05078 0.05395 0.05449 0.05597 Eigenvalues --- 0.10806 0.13490 0.15774 0.15982 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.16087 0.21835 Eigenvalues --- 0.22000 0.22426 0.23364 0.23862 0.24590 Eigenvalues --- 0.25000 0.25004 0.25022 0.25855 0.27685 Eigenvalues --- 0.28667 0.29621 0.30277 0.31914 0.34776 Eigenvalues --- 0.34798 0.34807 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34814 0.34850 0.38225 0.38568 Eigenvalues --- 0.41031 0.41596 0.41784 0.41808 0.48282 Eigenvalues --- 0.67889 0.77256 0.92191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-1.13476180D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07544 -0.07544 Iteration 1 RMS(Cart)= 0.00096938 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000019 ClnCor: largest displacement from symmetrization is 3.07D-08 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86654 -0.00020 -0.00010 -0.00082 -0.00092 2.86562 R2 2.73483 0.00067 0.00001 0.00227 0.00228 2.73711 R3 2.06853 -0.00007 0.00000 -0.00021 -0.00020 2.06833 R4 2.06853 -0.00007 0.00000 -0.00021 -0.00020 2.06833 R5 2.06947 0.00010 0.00005 0.00028 0.00033 2.06980 R6 2.06894 -0.00007 -0.00000 -0.00020 -0.00020 2.06874 R7 2.06894 -0.00007 -0.00000 -0.00020 -0.00020 2.06874 R8 2.55064 -0.00105 -0.00085 -0.00239 -0.00323 2.54740 R9 2.82646 -0.00007 -0.00015 -0.00006 -0.00021 2.82625 R10 2.29454 -0.00018 0.00010 -0.00019 -0.00009 2.29445 R11 2.64128 0.00030 0.00008 0.00071 0.00079 2.64207 R12 2.64962 -0.00005 -0.00006 -0.00013 -0.00019 2.64942 R13 2.62603 -0.00005 -0.00007 -0.00014 -0.00021 2.62582 R14 2.04619 -0.00008 0.00001 -0.00026 -0.00025 2.04594 R15 2.63579 0.00001 0.00002 -0.00006 -0.00004 2.63575 R16 2.78481 0.00048 0.00033 0.00192 0.00225 2.78706 R17 2.63280 0.00012 0.00006 0.00022 0.00028 2.63308 R18 2.04658 0.00002 -0.00001 0.00007 0.00007 2.04665 R19 2.63692 0.00010 0.00002 0.00019 0.00022 2.63714 R20 2.05150 0.00002 0.00000 0.00006 0.00007 2.05157 R21 2.04835 0.00002 0.00002 0.00005 0.00007 2.04842 R22 2.32150 0.00061 0.00032 0.00086 0.00118 2.32268 R23 2.32787 -0.00122 -0.00037 -0.00151 -0.00188 2.32599 A1 1.87602 0.00012 0.00006 0.00033 0.00040 1.87641 A2 1.95875 -0.00006 0.00038 -0.00044 -0.00005 1.95870 A3 1.95875 -0.00006 0.00038 -0.00044 -0.00005 1.95870 A4 1.89541 -0.00003 -0.00019 -0.00012 -0.00031 1.89510 A5 1.89541 -0.00003 -0.00019 -0.00012 -0.00031 1.89510 A6 1.87790 0.00005 -0.00048 0.00078 0.00031 1.87821 A7 1.91374 0.00013 0.00008 0.00065 0.00072 1.91446 A8 1.93782 -0.00008 0.00017 -0.00048 -0.00030 1.93751 A9 1.93782 -0.00008 0.00017 -0.00048 -0.00030 1.93751 A10 1.89036 -0.00003 -0.00020 -0.00018 -0.00038 1.88998 A11 1.89036 -0.00003 -0.00020 -0.00018 -0.00038 1.88998 A12 1.89244 0.00008 -0.00004 0.00068 0.00064 1.89308 A13 2.02239 -0.00022 -0.00012 -0.00067 -0.00078 2.02161 A14 1.95890 0.00002 -0.00052 0.00061 0.00009 1.95898 A15 2.16149 -0.00013 0.00030 -0.00073 -0.00043 2.16106 A16 2.16280 0.00011 0.00023 0.00011 0.00034 2.16314 A17 2.05026 0.00008 -0.00015 0.00029 0.00014 2.05040 A18 2.13976 -0.00014 0.00013 -0.00058 -0.00045 2.13931 A19 2.09316 0.00006 0.00002 0.00029 0.00031 2.09348 A20 2.07181 -0.00012 -0.00008 -0.00055 -0.00063 2.07119 A21 2.10098 0.00004 0.00004 0.00010 0.00013 2.10111 A22 2.11039 0.00008 0.00004 0.00045 0.00049 2.11088 A23 2.13326 0.00008 0.00014 0.00033 0.00047 2.13373 A24 2.07506 0.00022 -0.00013 0.00113 0.00099 2.07605 A25 2.07486 -0.00030 -0.00001 -0.00146 -0.00147 2.07340 A26 2.06934 0.00003 -0.00012 0.00017 0.00005 2.06939 A27 2.08501 0.00000 -0.00000 0.00014 0.00014 2.08515 A28 2.12883 -0.00004 0.00012 -0.00030 -0.00019 2.12865 A29 2.10005 -0.00006 0.00003 -0.00030 -0.00027 2.09978 A30 2.08874 0.00005 -0.00001 0.00031 0.00029 2.08903 A31 2.09439 0.00000 -0.00001 -0.00001 -0.00002 2.09437 A32 2.09874 0.00001 0.00001 0.00005 0.00006 2.09880 A33 2.08288 0.00000 -0.00005 0.00009 0.00003 2.08291 A34 2.10157 -0.00001 0.00004 -0.00014 -0.00010 2.10147 A35 2.05396 0.00017 -0.00097 0.00102 0.00005 2.05401 A36 2.04996 0.00005 0.00019 0.00040 0.00059 2.05054 A37 2.17927 -0.00022 0.00078 -0.00142 -0.00063 2.17863 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.05337 -0.00000 -0.00009 -0.00011 -0.00020 -1.05357 D3 1.05337 0.00000 0.00009 0.00011 0.00020 1.05357 D4 1.05870 -0.00001 -0.00003 0.00019 0.00016 1.05886 D5 -3.13626 -0.00001 -0.00012 0.00008 -0.00004 -3.13629 D6 -1.02952 -0.00000 0.00006 0.00030 0.00036 -1.02916 D7 -1.05870 0.00001 0.00003 -0.00019 -0.00016 -1.05886 D8 1.02952 0.00000 -0.00006 -0.00030 -0.00036 1.02916 D9 3.13626 0.00001 0.00012 -0.00008 0.00004 3.13629 D10 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D11 -1.01866 -0.00001 0.00039 -0.00040 -0.00001 -1.01867 D12 1.01866 0.00001 -0.00039 0.00040 0.00001 1.01867 D13 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 -0.00000 -0.00000 0.00000 -3.14159 D16 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D28 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 -3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D34 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D35 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D39 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D41 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D42 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D43 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D44 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D45 3.14159 -0.00000 -0.00000 -0.00000 0.00000 -3.14159 D46 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001217 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.004807 0.001800 NO RMS Displacement 0.000969 0.001200 YES Predicted change in Energy=-5.673992D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.148915 -0.000000 -0.164279 2 6 0 -0.221872 -0.000000 1.350386 3 1 0 0.790421 -0.000000 1.768622 4 1 0 -0.745496 0.888263 1.718138 5 1 0 -0.745496 -0.888263 1.718138 6 8 0 -1.507647 0.000000 -0.666031 7 6 0 -1.638289 0.000000 -2.007714 8 6 0 -3.070944 0.000000 -2.436988 9 6 0 -3.332909 0.000000 -3.810348 10 6 0 -4.655388 0.000000 -4.236758 11 6 0 -5.725801 0.000000 -3.342542 12 6 0 -5.452592 0.000000 -1.976225 13 6 0 -4.133114 0.000000 -1.521871 14 1 0 -3.918773 0.000000 -0.459297 15 1 0 -6.271930 0.000000 -1.263973 16 1 0 -6.739225 0.000000 -3.724567 17 7 0 -4.938778 0.000000 -5.684125 18 8 0 -3.980406 0.000000 -6.453693 19 8 0 -6.119504 0.000000 -6.031837 20 1 0 -2.518099 0.000000 -4.523266 21 8 0 -0.699804 0.000000 -2.778075 22 1 0 0.366756 -0.883305 -0.553915 23 1 0 0.366756 0.883305 -0.553915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516421 0.000000 3 H 2.149060 1.095289 0.000000 4 H 2.165274 1.094730 1.774993 0.000000 5 H 2.165274 1.094730 1.774993 1.776525 0.000000 6 O 1.448416 2.391475 3.347932 2.655964 2.655964 7 C 2.369913 3.644595 4.489916 3.932945 3.932945 8 C 3.701819 4.739347 5.709404 4.843737 4.843737 9 C 4.840624 6.025922 6.937345 6.168296 6.168296 10 C 6.073992 7.132478 8.106875 7.178930 7.178930 11 C 6.418958 7.233036 8.281615 7.155622 7.155622 12 C 5.604653 6.198933 7.280047 6.049304 6.049304 13 C 4.209145 4.852595 5.921870 4.771019 4.771019 14 H 3.781384 4.116070 5.209619 3.949673 3.949673 15 H 6.220984 6.590756 7.685924 6.342197 6.342197 16 H 7.490517 8.260208 9.320445 8.144743 8.144743 17 N 7.308316 8.469566 9.400380 8.553719 8.553719 18 O 7.364581 8.661999 9.506169 8.833599 8.833599 19 O 8.371151 9.448771 10.420855 9.472649 9.472649 20 H 4.961230 6.306540 7.108738 6.548759 6.548759 21 O 2.671219 4.156033 4.784686 4.583342 4.583342 22 H 1.094513 2.180154 2.520693 3.088329 2.529694 23 H 1.094513 2.180154 2.520693 2.529694 3.088329 6 7 8 9 10 6 O 0.000000 7 C 1.348028 0.000000 8 C 2.362242 1.495586 0.000000 9 C 3.635700 2.474112 1.398121 0.000000 10 C 4.760080 3.751203 2.397839 1.389523 0.000000 11 C 4.995652 4.299945 2.805048 2.438191 1.394778 12 C 4.156825 3.814433 2.425809 2.803045 2.396986 13 C 2.761438 2.541692 1.402014 2.424346 2.764666 14 H 2.419972 2.756483 2.151761 3.401879 3.848611 15 H 4.801658 4.692950 3.409146 3.888684 3.383881 16 H 6.060038 5.382113 3.887692 3.407396 2.145861 17 N 6.078974 4.940569 3.746024 2.467763 1.474849 18 O 6.293772 5.025161 4.118378 2.721493 2.317413 19 O 7.075387 6.022861 4.713455 3.563723 2.316451 20 H 3.987390 2.664971 2.158284 1.082667 2.156407 21 O 2.261270 1.214170 2.395546 2.828220 4.215969 22 H 2.075135 2.629442 4.017957 5.007206 6.290111 23 H 2.075135 2.629442 4.017957 5.007206 6.290111 11 12 13 14 15 11 C 0.000000 12 C 1.393365 0.000000 13 C 2.418986 1.395514 0.000000 14 H 3.402712 2.157236 1.083977 0.000000 15 H 2.149117 1.085642 2.154308 2.486936 0.000000 16 H 1.083038 2.170743 3.412285 4.314735 2.504573 17 N 2.470306 3.743330 4.239510 5.323460 4.616820 18 O 3.567305 4.713285 4.934186 5.994713 5.673119 19 O 2.717961 4.110081 4.928036 5.991362 4.770300 20 H 3.418108 3.885700 3.408320 4.298573 4.971341 21 O 5.057595 4.819953 3.655908 3.967176 5.774174 22 H 6.758397 6.055411 4.686790 4.376636 6.734728 23 H 6.758397 6.055411 4.686790 4.376636 6.734728 16 17 18 19 20 16 H 0.000000 17 N 2.661104 0.000000 18 O 3.880621 1.229111 0.000000 19 O 2.389048 1.230860 2.180299 0.000000 20 H 4.296025 2.684638 2.421754 3.904600 0.000000 21 O 6.113138 5.139457 4.926714 6.321401 2.520295 22 H 7.831235 7.432898 7.381425 8.535774 4.985816 23 H 7.831235 7.432898 7.381425 8.535774 4.985816 21 22 23 21 O 0.000000 22 H 2.620051 0.000000 23 H 2.620051 1.766609 0.000000 Stoichiometry C9H9NO4 Framework group CS[SG(C9H5NO4),X(H4)] Deg. of freedom 41 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.189892 3.325056 0.000000 2 6 0 -1.705870 4.762155 0.000000 3 1 0 -2.565374 5.441059 0.000000 4 1 0 -1.101692 4.972848 0.888263 5 1 0 -1.101692 4.972848 -0.888263 6 8 0 -1.019949 2.471159 0.000000 7 6 0 -1.260856 1.144831 0.000000 8 6 0 -0.000000 0.340456 0.000000 9 6 0 -0.123235 -1.052223 -0.000000 10 6 0 1.032419 -1.823739 -0.000000 11 6 0 2.306424 -1.256009 -0.000000 12 6 0 2.416919 0.132967 0.000000 13 6 0 1.271786 0.930545 0.000000 14 1 0 1.355920 2.011251 0.000000 15 1 0 3.399685 0.594257 0.000000 16 1 0 3.176911 -1.900389 -0.000000 17 7 0 0.909573 -3.293464 -0.000000 18 8 0 -0.222598 -3.771902 -0.000000 19 8 0 1.950370 -3.950548 -0.000000 20 1 0 -1.101828 -1.515390 -0.000000 21 8 0 -2.374112 0.660197 0.000000 22 1 0 -2.792400 3.091138 -0.883305 23 1 0 -2.792400 3.091138 0.883305 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8164531 0.3196267 0.2727281 Standard basis: 6-31G(d) (6D, 7F) There are 168 symmetry adapted cartesian basis functions of A' symmetry. There are 60 symmetry adapted cartesian basis functions of A" symmetry. There are 168 symmetry adapted basis functions of A' symmetry. There are 60 symmetry adapted basis functions of A" symmetry. 228 basis functions, 428 primitive gaussians, 228 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 845.7749147048 Hartrees. NAtoms= 23 NActive= 23 NUniq= 21 SFac= 1.20D+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= 228 RedAO= T EigKep= 4.32D-04 NBF= 168 60 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 168 60 Initial guess from the checkpoint file: "/scratch/webmo-13362/556257/Gau-4269.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000031 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") Virtual (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=520065201. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -703.947100899 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000283314 -0.000000000 0.000050559 2 6 -0.000046516 0.000000000 0.000025766 3 1 -0.000008692 0.000000000 -0.000013391 4 1 0.000001377 0.000000321 0.000009305 5 1 0.000001377 -0.000000321 0.000009305 6 8 -0.000047612 -0.000000000 0.000238571 7 6 -0.000061862 0.000000000 0.000060941 8 6 -0.000053193 0.000000000 -0.000132384 9 6 -0.000090565 0.000000000 -0.000095130 10 6 0.000066597 -0.000000000 0.000047995 11 6 -0.000021667 0.000000000 -0.000012388 12 6 -0.000063847 0.000000000 -0.000020507 13 6 0.000044584 -0.000000000 -0.000012138 14 1 -0.000001863 0.000000000 -0.000007251 15 1 0.000006079 -0.000000000 -0.000000456 16 1 0.000010258 -0.000000000 0.000005846 17 7 -0.000123604 0.000000000 -0.000123975 18 8 0.000006994 -0.000000000 0.000131185 19 8 0.000138694 -0.000000000 0.000102066 20 1 0.000025491 -0.000000000 -0.000004827 21 8 0.000080892 -0.000000000 -0.000246471 22 1 -0.000073118 0.000017585 -0.000006312 23 1 -0.000073118 -0.000017585 -0.000006312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283314 RMS 0.000072387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000309826 RMS 0.000057713 Search for a local minimum. Step number 7 out of a maximum of 116 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 2 3 4 5 6 7 DE= -5.10D-06 DEPred=-5.67D-06 R= 8.99D-01 TightC=F SS= 1.41D+00 RLast= 6.02D-03 DXNew= 9.1662D-01 1.8049D-02 Trust test= 8.99D-01 RLast= 6.02D-03 DXMaxT set to 5.45D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00230 0.00230 0.00237 0.00237 0.00281 Eigenvalues --- 0.00369 0.00369 0.01283 0.01324 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.05076 0.05368 0.05440 0.05595 Eigenvalues --- 0.10735 0.13492 0.15733 0.15947 0.15999 Eigenvalues --- 0.16000 0.16000 0.16008 0.16130 0.20418 Eigenvalues --- 0.21852 0.22097 0.23260 0.23829 0.24419 Eigenvalues --- 0.24944 0.25000 0.25376 0.26064 0.27439 Eigenvalues --- 0.28997 0.29526 0.30935 0.34193 0.34723 Eigenvalues --- 0.34802 0.34808 0.34811 0.34813 0.34813 Eigenvalues --- 0.34813 0.34852 0.35463 0.38521 0.38839 Eigenvalues --- 0.41406 0.41722 0.41786 0.43370 0.47483 Eigenvalues --- 0.66090 0.79689 0.90570 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-9.76646003D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96178 0.06081 -0.02259 Iteration 1 RMS(Cart)= 0.00029308 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 3.70D-08 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86562 0.00003 0.00000 0.00002 0.00003 2.86565 R2 2.73711 0.00010 -0.00008 0.00053 0.00044 2.73755 R3 2.06833 -0.00005 0.00001 -0.00014 -0.00013 2.06820 R4 2.06833 -0.00005 0.00001 -0.00014 -0.00013 2.06820 R5 2.06980 -0.00001 0.00000 -0.00001 -0.00001 2.06979 R6 2.06874 0.00000 0.00001 -0.00001 -0.00001 2.06873 R7 2.06874 0.00000 0.00001 -0.00001 -0.00001 2.06873 R8 2.54740 0.00031 -0.00013 0.00068 0.00055 2.54796 R9 2.82625 0.00009 -0.00004 0.00026 0.00022 2.82647 R10 2.29445 0.00022 0.00003 0.00022 0.00025 2.29470 R11 2.64207 -0.00002 -0.00001 0.00001 0.00001 2.64207 R12 2.64942 -0.00000 -0.00001 -0.00001 -0.00002 2.64940 R13 2.62582 -0.00010 -0.00001 -0.00024 -0.00025 2.62556 R14 2.04594 0.00002 0.00001 0.00002 0.00004 2.04598 R15 2.63575 -0.00001 0.00001 -0.00005 -0.00004 2.63571 R16 2.78706 -0.00011 0.00001 -0.00017 -0.00015 2.78691 R17 2.63308 -0.00003 0.00001 -0.00007 -0.00006 2.63302 R18 2.04665 -0.00001 -0.00000 -0.00002 -0.00002 2.04662 R19 2.63714 0.00004 -0.00000 0.00010 0.00010 2.63724 R20 2.05157 -0.00000 -0.00000 -0.00001 -0.00001 2.05156 R21 2.04842 -0.00001 0.00000 -0.00002 -0.00001 2.04840 R22 2.32268 -0.00008 0.00005 -0.00002 0.00004 2.32272 R23 2.32599 -0.00016 -0.00004 -0.00037 -0.00041 2.32558 A1 1.87641 -0.00002 0.00000 -0.00020 -0.00020 1.87621 A2 1.95870 0.00003 0.00012 0.00014 0.00025 1.95895 A3 1.95870 0.00003 0.00012 0.00014 0.00025 1.95895 A4 1.89510 -0.00003 -0.00005 -0.00034 -0.00038 1.89472 A5 1.89510 -0.00003 -0.00005 -0.00034 -0.00038 1.89472 A6 1.87821 0.00001 -0.00015 0.00056 0.00041 1.87862 A7 1.91446 -0.00002 -0.00000 -0.00008 -0.00008 1.91438 A8 1.93751 0.00001 0.00006 -0.00000 0.00006 1.93757 A9 1.93751 0.00001 0.00006 -0.00000 0.00006 1.93757 A10 1.88998 0.00000 -0.00005 0.00000 -0.00004 1.88994 A11 1.88998 0.00000 -0.00005 0.00000 -0.00004 1.88994 A12 1.89308 -0.00001 -0.00004 0.00008 0.00004 1.89313 A13 2.02161 0.00008 -0.00000 0.00020 0.00019 2.02180 A14 1.95898 0.00006 -0.00016 0.00036 0.00020 1.95918 A15 2.16106 0.00013 0.00010 0.00033 0.00043 2.16149 A16 2.16314 -0.00019 0.00006 -0.00068 -0.00063 2.16251 A17 2.05040 0.00002 -0.00005 0.00013 0.00008 2.05048 A18 2.13931 -0.00001 0.00006 -0.00014 -0.00008 2.13922 A19 2.09348 -0.00001 -0.00001 0.00001 0.00000 2.09348 A20 2.07119 -0.00003 0.00000 -0.00020 -0.00020 2.07099 A21 2.10111 0.00000 0.00001 0.00001 0.00001 2.10113 A22 2.11088 0.00003 -0.00001 0.00019 0.00019 2.11107 A23 2.13373 0.00008 0.00002 0.00031 0.00033 2.13407 A24 2.07605 -0.00010 -0.00008 -0.00019 -0.00027 2.07579 A25 2.07340 0.00002 0.00005 -0.00012 -0.00006 2.07333 A26 2.06939 -0.00003 -0.00004 -0.00008 -0.00012 2.06927 A27 2.08515 0.00002 -0.00001 0.00009 0.00009 2.08524 A28 2.12865 0.00001 0.00004 -0.00001 0.00003 2.12868 A29 2.09978 -0.00003 0.00002 -0.00014 -0.00012 2.09966 A30 2.08903 0.00002 -0.00001 0.00011 0.00009 2.08912 A31 2.09437 0.00001 -0.00000 0.00003 0.00003 2.09440 A32 2.09880 0.00002 0.00000 0.00010 0.00010 2.09891 A33 2.08291 -0.00001 -0.00002 -0.00003 -0.00004 2.08287 A34 2.10147 -0.00001 0.00002 -0.00008 -0.00006 2.10141 A35 2.05401 -0.00012 -0.00029 -0.00016 -0.00046 2.05355 A36 2.05054 -0.00001 0.00003 -0.00002 0.00002 2.05056 A37 2.17863 0.00013 0.00026 0.00018 0.00044 2.17907 D1 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D2 -1.05357 -0.00000 -0.00002 -0.00005 -0.00007 -1.05363 D3 1.05357 0.00000 0.00002 0.00005 0.00007 1.05363 D4 1.05886 0.00003 -0.00002 0.00047 0.00045 1.05931 D5 -3.13629 0.00002 -0.00004 0.00042 0.00038 -3.13591 D6 -1.02916 0.00003 0.00000 0.00052 0.00052 -1.02864 D7 -1.05886 -0.00003 0.00002 -0.00047 -0.00045 -1.05931 D8 1.02916 -0.00003 -0.00000 -0.00052 -0.00052 1.02864 D9 3.13629 -0.00002 0.00004 -0.00042 -0.00038 3.13591 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.01867 0.00001 0.00012 -0.00015 -0.00003 -1.01870 D12 1.01867 -0.00001 -0.00012 0.00015 0.00003 1.01870 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D15 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D17 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D23 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 D26 -3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 D27 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D28 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D29 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D30 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 D31 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D35 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D37 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D38 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 D39 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D40 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D41 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D42 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D44 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D45 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 D46 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000310 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.001531 0.001800 YES RMS Displacement 0.000293 0.001200 YES Predicted change in Energy=-4.872671D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5164 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4484 -DE/DX = 0.0001 ! ! R3 R(1,22) 1.0945 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0945 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0953 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0947 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0947 -DE/DX = 0.0 ! ! R8 R(6,7) 1.348 -DE/DX = 0.0003 ! ! R9 R(7,8) 1.4956 -DE/DX = 0.0001 ! ! R10 R(7,21) 1.2142 -DE/DX = 0.0002 ! ! R11 R(8,9) 1.3981 -DE/DX = 0.0 ! ! R12 R(8,13) 1.402 -DE/DX = 0.0 ! ! R13 R(9,10) 1.3895 -DE/DX = -0.0001 ! ! R14 R(9,20) 1.0827 -DE/DX = 0.0 ! ! R15 R(10,11) 1.3948 -DE/DX = 0.0 ! ! R16 R(10,17) 1.4748 -DE/DX = -0.0001 ! ! R17 R(11,12) 1.3934 -DE/DX = 0.0 ! ! R18 R(11,16) 1.083 -DE/DX = 0.0 ! ! R19 R(12,13) 1.3955 -DE/DX = 0.0 ! ! R20 R(12,15) 1.0856 -DE/DX = 0.0 ! ! R21 R(13,14) 1.084 -DE/DX = 0.0 ! ! R22 R(17,18) 1.2291 -DE/DX = -0.0001 ! ! R23 R(17,19) 1.2309 -DE/DX = -0.0002 ! ! A1 A(2,1,6) 107.5105 -DE/DX = 0.0 ! ! A2 A(2,1,22) 112.225 -DE/DX = 0.0 ! ! A3 A(2,1,23) 112.225 -DE/DX = 0.0 ! ! A4 A(6,1,22) 108.5813 -DE/DX = 0.0 ! ! A5 A(6,1,23) 108.5813 -DE/DX = 0.0 ! ! A6 A(22,1,23) 107.6134 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.6906 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.0113 -DE/DX = 0.0 ! ! A9 A(1,2,5) 111.0113 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.288 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.288 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.4657 -DE/DX = 0.0 ! ! A13 A(1,6,7) 115.8296 -DE/DX = 0.0001 ! ! A14 A(6,7,8) 112.2415 -DE/DX = 0.0001 ! ! A15 A(6,7,21) 123.8196 -DE/DX = 0.0001 ! ! A16 A(8,7,21) 123.9388 -DE/DX = -0.0002 ! ! A17 A(7,8,9) 117.4794 -DE/DX = 0.0 ! ! A18 A(7,8,13) 122.5732 -DE/DX = 0.0 ! ! A19 A(9,8,13) 119.9474 -DE/DX = 0.0 ! ! A20 A(8,9,10) 118.6703 -DE/DX = 0.0 ! ! A21 A(8,9,20) 120.385 -DE/DX = 0.0 ! ! A22 A(10,9,20) 120.9447 -DE/DX = 0.0 ! ! A23 A(9,10,11) 122.2539 -DE/DX = 0.0001 ! ! A24 A(9,10,17) 118.9492 -DE/DX = -0.0001 ! ! A25 A(11,10,17) 118.7969 -DE/DX = 0.0 ! ! A26 A(10,11,12) 118.5674 -DE/DX = 0.0 ! ! A27 A(10,11,16) 119.4702 -DE/DX = 0.0 ! ! A28 A(12,11,16) 121.9624 -DE/DX = 0.0 ! ! A29 A(11,12,13) 120.3086 -DE/DX = 0.0 ! ! A30 A(11,12,15) 119.6927 -DE/DX = 0.0 ! ! A31 A(13,12,15) 119.9987 -DE/DX = 0.0 ! ! A32 A(8,13,12) 120.2525 -DE/DX = 0.0 ! ! A33 A(8,13,14) 119.3421 -DE/DX = 0.0 ! ! A34 A(12,13,14) 120.4054 -DE/DX = 0.0 ! ! A35 A(10,17,18) 117.6861 -DE/DX = -0.0001 ! ! A36 A(10,17,19) 117.4874 -DE/DX = 0.0 ! ! A37 A(18,17,19) 124.8265 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.3649 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 60.3649 -DE/DX = 0.0 ! ! D4 D(22,1,2,3) 60.6684 -DE/DX = 0.0 ! ! D5 D(22,1,2,4) -179.6964 -DE/DX = 0.0 ! ! D6 D(22,1,2,5) -58.9667 -DE/DX = 0.0 ! ! D7 D(23,1,2,3) -60.6684 -DE/DX = 0.0 ! ! D8 D(23,1,2,4) 58.9667 -DE/DX = 0.0 ! ! D9 D(23,1,2,5) 179.6964 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D11 D(22,1,6,7) -58.3655 -DE/DX = 0.0 ! ! D12 D(23,1,6,7) 58.3655 -DE/DX = 0.0 ! ! D13 D(1,6,7,8) -180.0 -DE/DX = 0.0 ! ! D14 D(1,6,7,21) 0.0 -DE/DX = 0.0 ! ! D15 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D16 D(6,7,8,13) 0.0 -DE/DX = 0.0 ! ! D17 D(21,7,8,9) 0.0 -DE/DX = 0.0 ! ! D18 D(21,7,8,13) 180.0 -DE/DX = 0.0 ! ! D19 D(7,8,9,10) 180.0 -DE/DX = 0.0 ! ! D20 D(7,8,9,20) 0.0 -DE/DX = 0.0 ! ! D21 D(13,8,9,10) 0.0 -DE/DX = 0.0 ! ! D22 D(13,8,9,20) 180.0 -DE/DX = 0.0 ! ! D23 D(7,8,13,12) 180.0 -DE/DX = 0.0 ! ! D24 D(7,8,13,14) 0.0 -DE/DX = 0.0 ! ! D25 D(9,8,13,12) 0.0 -DE/DX = 0.0 ! ! D26 D(9,8,13,14) 180.0 -DE/DX = 0.0 ! ! D27 D(8,9,10,11) 0.0 -DE/DX = 0.0 ! ! D28 D(8,9,10,17) 180.0 -DE/DX = 0.0 ! ! D29 D(20,9,10,11) 180.0 -DE/DX = 0.0 ! ! D30 D(20,9,10,17) 0.0 -DE/DX = 0.0 ! ! D31 D(9,10,11,12) 0.0 -DE/DX = 0.0 ! ! D32 D(9,10,11,16) 180.0 -DE/DX = 0.0 ! ! D33 D(17,10,11,12) 180.0 -DE/DX = 0.0 ! ! D34 D(17,10,11,16) 0.0 -DE/DX = 0.0 ! ! D35 D(9,10,17,18) 0.0 -DE/DX = 0.0 ! ! D36 D(9,10,17,19) 180.0 -DE/DX = 0.0 ! ! D37 D(11,10,17,18) 180.0 -DE/DX = 0.0 ! ! D38 D(11,10,17,19) 0.0 -DE/DX = 0.0 ! ! D39 D(10,11,12,13) 0.0 -DE/DX = 0.0 ! ! D40 D(10,11,12,15) 180.0 -DE/DX = 0.0 ! ! D41 D(16,11,12,13) 180.0 -DE/DX = 0.0 ! ! D42 D(16,11,12,15) 0.0 -DE/DX = 0.0 ! ! D43 D(11,12,13,8) 0.0 -DE/DX = 0.0 ! ! D44 D(11,12,13,14) 180.0 -DE/DX = 0.0 ! ! D45 D(15,12,13,8) 180.0 -DE/DX = 0.0 ! ! D46 D(15,12,13,14) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.148915 -0.000000 -0.164279 2 6 0 -0.221872 -0.000000 1.350386 3 1 0 0.790421 -0.000000 1.768622 4 1 0 -0.745496 0.888263 1.718138 5 1 0 -0.745496 -0.888263 1.718138 6 8 0 -1.507647 0.000000 -0.666031 7 6 0 -1.638289 0.000000 -2.007714 8 6 0 -3.070944 0.000000 -2.436988 9 6 0 -3.332909 0.000000 -3.810348 10 6 0 -4.655388 0.000000 -4.236758 11 6 0 -5.725801 0.000000 -3.342542 12 6 0 -5.452592 0.000000 -1.976225 13 6 0 -4.133114 0.000000 -1.521871 14 1 0 -3.918773 0.000000 -0.459297 15 1 0 -6.271930 0.000000 -1.263973 16 1 0 -6.739225 0.000000 -3.724567 17 7 0 -4.938778 0.000000 -5.684125 18 8 0 -3.980406 0.000000 -6.453693 19 8 0 -6.119504 0.000000 -6.031837 20 1 0 -2.518099 0.000000 -4.523266 21 8 0 -0.699804 0.000000 -2.778075 22 1 0 0.366756 -0.883305 -0.553915 23 1 0 0.366756 0.883305 -0.553915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516421 0.000000 3 H 2.149060 1.095289 0.000000 4 H 2.165274 1.094730 1.774993 0.000000 5 H 2.165274 1.094730 1.774993 1.776525 0.000000 6 O 1.448416 2.391475 3.347932 2.655964 2.655964 7 C 2.369913 3.644595 4.489916 3.932945 3.932945 8 C 3.701819 4.739347 5.709404 4.843737 4.843737 9 C 4.840624 6.025922 6.937345 6.168296 6.168296 10 C 6.073992 7.132478 8.106875 7.178930 7.178930 11 C 6.418958 7.233036 8.281615 7.155622 7.155622 12 C 5.604653 6.198933 7.280047 6.049304 6.049304 13 C 4.209145 4.852595 5.921870 4.771019 4.771019 14 H 3.781384 4.116070 5.209619 3.949673 3.949673 15 H 6.220984 6.590756 7.685924 6.342197 6.342197 16 H 7.490517 8.260208 9.320445 8.144743 8.144743 17 N 7.308316 8.469566 9.400380 8.553719 8.553719 18 O 7.364581 8.661999 9.506169 8.833599 8.833599 19 O 8.371151 9.448771 10.420855 9.472649 9.472649 20 H 4.961230 6.306540 7.108738 6.548759 6.548759 21 O 2.671219 4.156033 4.784686 4.583342 4.583342 22 H 1.094513 2.180154 2.520693 3.088329 2.529694 23 H 1.094513 2.180154 2.520693 2.529694 3.088329 6 7 8 9 10 6 O 0.000000 7 C 1.348028 0.000000 8 C 2.362242 1.495586 0.000000 9 C 3.635700 2.474112 1.398121 0.000000 10 C 4.760080 3.751203 2.397839 1.389523 0.000000 11 C 4.995652 4.299945 2.805048 2.438191 1.394778 12 C 4.156825 3.814433 2.425809 2.803045 2.396986 13 C 2.761438 2.541692 1.402014 2.424346 2.764666 14 H 2.419972 2.756483 2.151761 3.401879 3.848611 15 H 4.801658 4.692950 3.409146 3.888684 3.383881 16 H 6.060038 5.382113 3.887692 3.407396 2.145861 17 N 6.078974 4.940569 3.746024 2.467763 1.474849 18 O 6.293772 5.025161 4.118378 2.721493 2.317413 19 O 7.075387 6.022861 4.713455 3.563723 2.316451 20 H 3.987390 2.664971 2.158284 1.082667 2.156407 21 O 2.261270 1.214170 2.395546 2.828220 4.215969 22 H 2.075135 2.629442 4.017957 5.007206 6.290111 23 H 2.075135 2.629442 4.017957 5.007206 6.290111 11 12 13 14 15 11 C 0.000000 12 C 1.393365 0.000000 13 C 2.418986 1.395514 0.000000 14 H 3.402712 2.157236 1.083977 0.000000 15 H 2.149117 1.085642 2.154308 2.486936 0.000000 16 H 1.083038 2.170743 3.412285 4.314735 2.504573 17 N 2.470306 3.743330 4.239510 5.323460 4.616820 18 O 3.567305 4.713285 4.934186 5.994713 5.673119 19 O 2.717961 4.110081 4.928036 5.991362 4.770300 20 H 3.418108 3.885700 3.408320 4.298573 4.971341 21 O 5.057595 4.819953 3.655908 3.967176 5.774174 22 H 6.758397 6.055411 4.686790 4.376636 6.734728 23 H 6.758397 6.055411 4.686790 4.376636 6.734728 16 17 18 19 20 16 H 0.000000 17 N 2.661104 0.000000 18 O 3.880621 1.229111 0.000000 19 O 2.389048 1.230860 2.180299 0.000000 20 H 4.296025 2.684638 2.421754 3.904600 0.000000 21 O 6.113138 5.139457 4.926714 6.321401 2.520295 22 H 7.831235 7.432898 7.381425 8.535774 4.985816 23 H 7.831235 7.432898 7.381425 8.535774 4.985816 21 22 23 21 O 0.000000 22 H 2.620051 0.000000 23 H 2.620051 1.766609 0.000000 Stoichiometry C9H9NO4 Framework group CS[SG(C9H5NO4),X(H4)] Deg. of freedom 41 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.189892 3.325056 0.000000 2 6 0 -1.705870 4.762155 0.000000 3 1 0 -2.565374 5.441059 0.000000 4 1 0 -1.101692 4.972848 0.888263 5 1 0 -1.101692 4.972848 -0.888263 6 8 0 -1.019949 2.471159 0.000000 7 6 0 -1.260856 1.144831 0.000000 8 6 0 -0.000000 0.340456 0.000000 9 6 0 -0.123235 -1.052223 -0.000000 10 6 0 1.032419 -1.823739 -0.000000 11 6 0 2.306424 -1.256009 -0.000000 12 6 0 2.416919 0.132967 0.000000 13 6 0 1.271786 0.930545 0.000000 14 1 0 1.355920 2.011251 0.000000 15 1 0 3.399685 0.594257 0.000000 16 1 0 3.176911 -1.900389 -0.000000 17 7 0 0.909573 -3.293464 -0.000000 18 8 0 -0.222598 -3.771902 -0.000000 19 8 0 1.950370 -3.950548 -0.000000 20 1 0 -1.101828 -1.515390 -0.000000 21 8 0 -2.374112 0.660197 0.000000 22 1 0 -2.792400 3.091138 -0.883305 23 1 0 -2.792400 3.091138 0.883305 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8164531 0.3196267 0.2727281 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") Virtual (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.20490 -19.18479 -19.18456 -19.14770 -14.57591 Alpha occ. eigenvalues -- -10.33037 -10.26137 -10.25567 -10.23203 -10.23119 Alpha occ. eigenvalues -- -10.22906 -10.22820 -10.22516 -10.19701 -1.22796 Alpha occ. eigenvalues -- -1.11436 -1.05529 -1.02603 -0.90097 -0.82160 Alpha occ. eigenvalues -- -0.79594 -0.77857 -0.71039 -0.68187 -0.63314 Alpha occ. eigenvalues -- -0.61593 -0.57964 -0.56649 -0.53527 -0.51907 Alpha occ. eigenvalues -- -0.51603 -0.50582 -0.50440 -0.48541 -0.46605 Alpha occ. eigenvalues -- -0.46205 -0.43982 -0.41883 -0.40944 -0.39804 Alpha occ. eigenvalues -- -0.39668 -0.38627 -0.37232 -0.36259 -0.31394 Alpha occ. eigenvalues -- -0.31279 -0.31080 -0.29464 -0.28995 -0.28728 Alpha occ. eigenvalues -- -0.28457 Alpha virt. eigenvalues -- -0.09372 -0.06286 -0.01167 0.04660 0.07673 Alpha virt. eigenvalues -- 0.09281 0.11488 0.13185 0.13745 0.14058 Alpha virt. eigenvalues -- 0.15286 0.15335 0.16228 0.17149 0.18483 Alpha virt. eigenvalues -- 0.19247 0.21520 0.23683 0.26472 0.26875 Alpha virt. eigenvalues -- 0.27369 0.27725 0.29316 0.34169 0.37346 Alpha virt. eigenvalues -- 0.42547 0.45739 0.47543 0.48211 0.50484 Alpha virt. eigenvalues -- 0.51756 0.52003 0.53089 0.53192 0.54628 Alpha virt. eigenvalues -- 0.55822 0.56216 0.56458 0.57657 0.59129 Alpha virt. eigenvalues -- 0.60193 0.61252 0.62906 0.64953 0.65157 Alpha virt. eigenvalues -- 0.67192 0.70401 0.70406 0.73354 0.75294 Alpha virt. eigenvalues -- 0.75637 0.77141 0.77450 0.80258 0.80322 Alpha virt. eigenvalues -- 0.80966 0.81889 0.83885 0.84034 0.87011 Alpha virt. eigenvalues -- 0.88207 0.89333 0.90507 0.91932 0.93198 Alpha virt. eigenvalues -- 0.94313 0.94411 0.96783 0.97386 0.98577 Alpha virt. eigenvalues -- 0.99004 0.99719 1.05117 1.05769 1.07348 Alpha virt. eigenvalues -- 1.09682 1.10131 1.13388 1.17536 1.21126 Alpha virt. eigenvalues -- 1.21315 1.25036 1.26962 1.27861 1.29025 Alpha virt. eigenvalues -- 1.31056 1.34447 1.36295 1.36970 1.38493 Alpha virt. eigenvalues -- 1.40737 1.42860 1.45099 1.45318 1.46965 Alpha virt. eigenvalues -- 1.47271 1.48402 1.53081 1.61251 1.65521 Alpha virt. eigenvalues -- 1.66903 1.70104 1.70248 1.73529 1.74318 Alpha virt. eigenvalues -- 1.75609 1.78422 1.78878 1.80353 1.82745 Alpha virt. eigenvalues -- 1.85962 1.86181 1.87174 1.88832 1.90856 Alpha virt. eigenvalues -- 1.91213 1.94364 1.94404 1.96254 1.99035 Alpha virt. eigenvalues -- 2.00987 2.03928 2.06136 2.08344 2.11172 Alpha virt. eigenvalues -- 2.12048 2.12289 2.13375 2.15077 2.15971 Alpha virt. eigenvalues -- 2.17872 2.21529 2.25405 2.26251 2.29442 Alpha virt. eigenvalues -- 2.30773 2.32129 2.35396 2.39916 2.45252 Alpha virt. eigenvalues -- 2.46887 2.51097 2.54366 2.56914 2.59065 Alpha virt. eigenvalues -- 2.61231 2.62330 2.65716 2.67464 2.71387 Alpha virt. eigenvalues -- 2.71469 2.77058 2.78020 2.84358 2.87636 Alpha virt. eigenvalues -- 2.90376 2.90489 2.95778 3.04522 3.11564 Alpha virt. eigenvalues -- 3.13995 3.21272 3.42388 3.72453 3.90358 Alpha virt. eigenvalues -- 3.95791 3.97985 4.06161 4.08796 4.10839 Alpha virt. eigenvalues -- 4.17147 4.27639 4.32196 4.38978 4.42813 Alpha virt. eigenvalues -- 4.52345 4.71629 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.815172 0.371788 -0.029769 -0.029658 -0.029658 0.193715 2 C 0.371788 5.092763 0.367289 0.373766 0.373766 -0.043500 3 H -0.029769 0.367289 0.554656 -0.026640 -0.026640 0.002795 4 H -0.029658 0.373766 -0.026640 0.549758 -0.030580 0.000828 5 H -0.029658 0.373766 -0.026640 -0.030580 0.549758 0.000828 6 O 0.193715 -0.043500 0.002795 0.000828 0.000828 8.287804 7 C -0.016433 0.004021 -0.000023 0.000004 0.000004 0.267061 8 C 0.007577 -0.000047 0.000003 -0.000026 -0.000026 -0.094169 9 C -0.000142 -0.000001 -0.000000 0.000000 0.000000 0.004632 10 C -0.000001 -0.000000 0.000000 0.000000 0.000000 -0.000024 11 C 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 12 C -0.000004 0.000000 0.000000 0.000000 0.000000 0.000439 13 C -0.000409 -0.000072 0.000001 -0.000007 -0.000007 0.002692 14 H -0.000481 0.000070 -0.000001 0.000085 0.000085 0.012285 15 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000002 16 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 17 N -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 18 O -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 19 O 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 20 H -0.000015 -0.000000 -0.000000 0.000000 0.000000 0.000299 21 O 0.001192 0.000908 0.000016 -0.000010 -0.000010 -0.084159 22 H 0.375952 -0.038568 -0.000203 0.004889 -0.005574 -0.034446 23 H 0.375952 -0.038568 -0.000203 -0.005574 0.004889 -0.034446 7 8 9 10 11 12 1 C -0.016433 0.007577 -0.000142 -0.000001 0.000000 -0.000004 2 C 0.004021 -0.000047 -0.000001 -0.000000 0.000000 0.000000 3 H -0.000023 0.000003 -0.000000 0.000000 -0.000000 0.000000 4 H 0.000004 -0.000026 0.000000 0.000000 0.000000 0.000000 5 H 0.000004 -0.000026 0.000000 0.000000 0.000000 0.000000 6 O 0.267061 -0.094169 0.004632 -0.000024 -0.000000 0.000439 7 C 4.349453 0.328887 -0.031190 0.005736 0.000783 0.004583 8 C 0.328887 5.003604 0.440085 -0.019292 -0.033720 -0.011754 9 C -0.031190 0.440085 5.215116 0.432962 -0.094063 -0.042961 10 C 0.005736 -0.019292 0.432962 4.952980 0.497061 -0.013373 11 C 0.000783 -0.033720 -0.094063 0.497061 5.029580 0.489426 12 C 0.004583 -0.011754 -0.042961 -0.013373 0.489426 4.939126 13 C -0.042075 0.498230 -0.080245 -0.037386 -0.038486 0.493155 14 H -0.009716 -0.036418 0.005499 0.000274 0.004396 -0.043035 15 H -0.000127 0.003146 0.000832 0.003135 -0.038250 0.362850 16 H 0.000008 0.000121 0.005755 -0.028862 0.347884 -0.037069 17 N -0.000129 0.003277 -0.034327 0.164234 -0.041686 0.003598 18 O -0.000014 0.001496 0.002025 -0.096744 0.007163 -0.000040 19 O 0.000000 -0.000006 0.007208 -0.099472 0.001541 0.001163 20 H -0.007397 -0.037382 0.342292 -0.029639 0.005177 -0.000219 21 O 0.538099 -0.081827 0.002589 0.001203 0.000003 -0.000069 22 H -0.003672 -0.000064 -0.000002 -0.000000 -0.000000 0.000001 23 H -0.003672 -0.000064 -0.000002 -0.000000 -0.000000 0.000001 13 14 15 16 17 18 1 C -0.000409 -0.000481 -0.000000 -0.000000 -0.000000 -0.000000 2 C -0.000072 0.000070 -0.000000 -0.000000 0.000000 -0.000000 3 H 0.000001 -0.000001 -0.000000 -0.000000 -0.000000 0.000000 4 H -0.000007 0.000085 -0.000000 0.000000 0.000000 -0.000000 5 H -0.000007 0.000085 -0.000000 0.000000 0.000000 -0.000000 6 O 0.002692 0.012285 -0.000002 0.000000 0.000000 -0.000000 7 C -0.042075 -0.009716 -0.000127 0.000008 -0.000129 -0.000014 8 C 0.498230 -0.036418 0.003146 0.000121 0.003277 0.001496 9 C -0.080245 0.005499 0.000832 0.005755 -0.034327 0.002025 10 C -0.037386 0.000274 0.003135 -0.028862 0.164234 -0.096744 11 C -0.038486 0.004396 -0.038250 0.347884 -0.041686 0.007163 12 C 0.493155 -0.043035 0.362850 -0.037069 0.003598 -0.000040 13 C 5.006652 0.358055 -0.036481 0.003995 0.000457 -0.000000 14 H 0.358055 0.543184 -0.004542 -0.000118 0.000005 0.000000 15 H -0.036481 -0.004542 0.558991 -0.004435 -0.000072 0.000001 16 H 0.003995 -0.000118 -0.004435 0.517368 -0.011713 0.000176 17 N 0.000457 0.000005 -0.000072 -0.011713 5.950110 0.295558 18 O -0.000000 0.000000 0.000001 0.000176 0.295558 8.262529 19 O -0.000016 -0.000000 0.000002 0.018072 0.296966 -0.102545 20 H 0.005172 -0.000119 0.000015 -0.000115 -0.010000 0.016322 21 O 0.004177 0.000126 0.000000 -0.000000 -0.000002 0.000001 22 H 0.000047 0.000032 -0.000000 0.000000 0.000000 0.000000 23 H 0.000047 0.000032 -0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 -0.000015 0.001192 0.375952 0.375952 2 C -0.000000 -0.000000 0.000908 -0.038568 -0.038568 3 H 0.000000 -0.000000 0.000016 -0.000203 -0.000203 4 H -0.000000 0.000000 -0.000010 0.004889 -0.005574 5 H -0.000000 0.000000 -0.000010 -0.005574 0.004889 6 O -0.000000 0.000299 -0.084159 -0.034446 -0.034446 7 C 0.000000 -0.007397 0.538099 -0.003672 -0.003672 8 C -0.000006 -0.037382 -0.081827 -0.000064 -0.000064 9 C 0.007208 0.342292 0.002589 -0.000002 -0.000002 10 C -0.099472 -0.029639 0.001203 -0.000000 -0.000000 11 C 0.001541 0.005177 0.000003 -0.000000 -0.000000 12 C 0.001163 -0.000219 -0.000069 0.000001 0.000001 13 C -0.000016 0.005172 0.004177 0.000047 0.000047 14 H -0.000000 -0.000119 0.000126 0.000032 0.000032 15 H 0.000002 0.000015 0.000000 -0.000000 -0.000000 16 H 0.018072 -0.000115 -0.000000 0.000000 0.000000 17 N 0.296966 -0.010000 -0.000002 0.000000 0.000000 18 O -0.102545 0.016322 0.000001 0.000000 0.000000 19 O 8.270367 0.000156 -0.000000 0.000000 0.000000 20 H 0.000156 0.490655 0.013989 -0.000001 -0.000001 21 O -0.000000 0.013989 8.072971 0.006173 0.006173 22 H 0.000000 -0.000001 0.006173 0.573273 -0.044324 23 H 0.000000 -0.000001 0.006173 -0.044324 0.573273 Mulliken charges: 1 1 C -0.034778 2 C -0.463615 3 H 0.158719 4 H 0.163165 5 H 0.163165 6 O -0.482633 7 C 0.615811 8 C 0.028369 9 C -0.176059 10 C 0.267209 11 C -0.136808 12 C -0.145819 13 C -0.137496 14 H 0.170303 15 H 0.154939 16 H 0.188934 17 N 0.383723 18 O -0.385927 19 O -0.393437 20 H 0.210811 21 O -0.481544 22 H 0.166485 23 H 0.166485 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.298192 2 C 0.021433 6 O -0.482633 7 C 0.615811 8 C 0.028369 9 C 0.034752 10 C 0.267209 11 C 0.052125 12 C 0.009120 13 C 0.032807 17 N 0.383723 18 O -0.385927 19 O -0.393437 21 O -0.481544 Electronic spatial extent (au): = 3783.9915 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6402 Y= 5.8780 Z= -0.0000 Tot= 6.1026 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.1659 YY= -86.6998 ZZ= -78.5362 XY= -2.2165 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6348 YY= -5.8991 ZZ= 2.2644 XY= -2.2165 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.7650 YYY= 116.1478 ZZZ= -0.0000 XYY= -44.0633 XXY= 20.5463 XXZ= 0.0000 XZZ= -6.7166 YZZ= -6.2937 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1295.1897 YYYY= -3549.3083 ZZZZ= -84.5860 XXXY= 597.2111 XXXZ= -0.0000 YYYX= 596.4012 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -749.3340 XXZZ= -240.4673 YYZZ= -549.2396 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 198.7799 N-N= 8.457749147048D+02 E-N=-3.334249800376D+03 KE= 6.976114796500D+02 Symmetry A' KE= 6.700724213498D+02 Symmetry A" KE= 2.753905830017D+01 B after Tr= -0.075931 0.000000 -0.068669 Rot= 1.000000 -0.000000 0.000723 -0.000000 Ang= 0.08 deg. Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,2,B4,1,A3,3,D2,0 O,1,B5,2,A4,3,D3,0 C,6,B6,1,A5,2,D4,0 C,7,B7,6,A6,1,D5,0 C,8,B8,7,A7,6,D6,0 C,9,B9,8,A8,7,D7,0 C,10,B10,9,A9,8,D8,0 C,11,B11,10,A10,9,D9,0 C,8,B12,9,A11,10,D10,0 H,13,B13,8,A12,9,D11,0 H,12,B14,13,A13,8,D12,0 H,11,B15,10,A14,9,D13,0 N,10,B16,11,A15,12,D14,0 O,17,B17,10,A16,11,D15,0 O,17,B18,10,A17,11,D16,0 H,9,B19,10,A18,11,D17,0 O,7,B20,8,A19,9,D18,0 H,1,B21,2,A20,3,D19,0 H,1,B22,2,A21,3,D20,0 Variables: B1=1.51642115 B2=1.09528932 B3=1.09472971 B4=1.09472971 B5=1.44841609 B6=1.34802845 B7=1.49558599 B8=1.39812141 B9=1.38952311 B10=1.39477817 B11=1.39336485 B12=1.40201449 B13=1.08397651 B14=1.0856416 B15=1.08303819 B16=1.47484948 B17=1.22911081 B18=1.23086034 B19=1.08266666 B20=1.21417019 B21=1.09451335 B22=1.09451335 A1=109.69062974 A2=111.01131883 A3=111.01131883 A4=107.51047511 A5=115.82958061 A6=112.24152654 A7=117.47940452 A8=118.67029532 A9=122.25388369 A10=118.56736849 A11=119.9473641 A12=119.3420842 A13=119.99869947 A14=119.47020358 A15=118.7969403 A16=117.68610988 A17=117.48741556 A18=120.94474174 A19=123.9388252 A20=112.22503449 A21=112.22503449 D1=119.63512921 D2=-119.63512921 D3=180. D4=180. D5=180. D6=180. D7=180. D8=0. D9=0. D10=0. D11=180. D12=180. D13=180. D14=180. D15=180. D16=0. D17=180. D18=0. D19=60.66842579 D20=-60.66842579 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C9H9N1O4\BESSELMAN\24-Dec-20 20\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C9H9O4N ethyl meta nitrobenzoate\\0,1\C,-0.1489146602,-0.000000006,-0.1642787265\C,-0.22 18724692,-0.0000000133,1.3503863397\H,0.7904207168,-0.0000000426,1.768 6221504\H,-0.7454960238,0.8882626028,1.7181376587\H,-0.7454960707,-0.8 882626063,1.7181376478\O,-1.5076472532,0.000000033,-0.6660305616\C,-1. 6382887545,0.0000000446,-2.007713645\C,-3.0709439085,0.0000000851,-2.4 3698822\C,-3.3329092839,0.0000001004,-3.8103481926\C,-4.6553878338,0.0 000001379,-4.2367575826\C,-5.725801218,0.0000001607,-3.3425420939\C,-5 .4525915491,0.0000001452,-1.9762251182\C,-4.13311406,0.0000001075,-1.5 218711751\H,-3.9187729565,0.0000000954,-0.4592974292\H,-6.2719298324,0 .0000001624,-1.2639734285\H,-6.7392254408,0.0000001898,-3.7245670448\N ,-4.9387779364,0.0000001543,-5.6841245157\O,-3.9804055829,0.0000001337 ,-6.4536931097\O,-6.1195035162,0.0000001876,-6.0318374493\H,-2.5180990 707,0.0000000833,-4.5232657353\O,-0.699804302,0.0000000246,-2.77807471 45\H,0.36675622,-0.8833045417,-0.5539145977\H,0.3667562667,0.883304507 3,-0.5539145869\\Version=ES64L-G16RevC.01\State=1-A'\HF=-703.9471009\R MSD=5.941e-09\RMSF=7.239e-05\Dipole=0.011089,0.,2.400903\Quadrupole=3. 0394572,1.6835131,-4.7229703,0.,-0.4610774,0.\PG=CS [SG(C9H5N1O4),X(H4 )]\\@ The archive entry for this job was punched. I DO NOT KNOW WHAT I MAY APPEAR TO THE WORLD; BUT TO MYSELF I SEEM TO HAVE BEEN ONLY LIKE A BOY PLAYING ON THE SEASHORE, AND DIVERTING MYSELF IN NOW AND THEN FINDING A SMOOTHER PEBBLE OR A PRETTIER SHELL THAN ORDINARY, WHILST THE GREAT OCEAN OF TRUTH LAY ALL UNDISCOVERED BEFORE ME. -- NEWTON (1642-1726) Job cpu time: 0 days 0 hours 26 minutes 12.5 seconds. Elapsed time: 0 days 0 hours 2 minutes 32.8 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 06:03:36 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/556257/Gau-4269.chk" -------------------------------- C9H9O4N ethyl meta nitrobenzoate -------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.1489146602,-0.000000006,-0.1642787265 C,0,-0.2218724692,-0.0000000133,1.3503863397 H,0,0.7904207168,-0.0000000426,1.7686221504 H,0,-0.7454960238,0.8882626028,1.7181376587 H,0,-0.7454960707,-0.8882626063,1.7181376478 O,0,-1.5076472532,0.000000033,-0.6660305616 C,0,-1.6382887545,0.0000000446,-2.007713645 C,0,-3.0709439085,0.0000000851,-2.43698822 C,0,-3.3329092839,0.0000001004,-3.8103481926 C,0,-4.6553878338,0.0000001379,-4.2367575826 C,0,-5.725801218,0.0000001607,-3.3425420939 C,0,-5.4525915491,0.0000001452,-1.9762251182 C,0,-4.13311406,0.0000001075,-1.5218711751 H,0,-3.9187729565,0.0000000954,-0.4592974292 H,0,-6.2719298324,0.0000001624,-1.2639734285 H,0,-6.7392254408,0.0000001898,-3.7245670448 N,0,-4.9387779364,0.0000001543,-5.6841245157 O,0,-3.9804055829,0.0000001337,-6.4536931097 O,0,-6.1195035162,0.0000001876,-6.0318374493 H,0,-2.5180990707,0.0000000833,-4.5232657353 O,0,-0.699804302,0.0000000246,-2.7780747145 H,0,0.36675622,-0.8833045417,-0.5539145977 H,0,0.3667562667,0.8833045073,-0.5539145869 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5164 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4484 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.0945 calculate D2E/DX2 analytically ! ! R4 R(1,23) 1.0945 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0953 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0947 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0947 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.348 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.4956 calculate D2E/DX2 analytically ! ! R10 R(7,21) 1.2142 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.3981 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.402 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.3895 calculate D2E/DX2 analytically ! ! R14 R(9,20) 1.0827 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.3948 calculate D2E/DX2 analytically ! ! R16 R(10,17) 1.4748 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.3934 calculate D2E/DX2 analytically ! ! R18 R(11,16) 1.083 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.3955 calculate D2E/DX2 analytically ! ! R20 R(12,15) 1.0856 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.084 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.2291 calculate D2E/DX2 analytically ! ! R23 R(17,19) 1.2309 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 107.5105 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 112.225 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 112.225 calculate D2E/DX2 analytically ! ! A4 A(6,1,22) 108.5813 calculate D2E/DX2 analytically ! ! A5 A(6,1,23) 108.5813 calculate D2E/DX2 analytically ! ! A6 A(22,1,23) 107.6134 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.6906 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 111.0113 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 111.0113 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 108.288 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 108.288 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 108.4657 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 115.8296 calculate D2E/DX2 analytically ! ! A14 A(6,7,8) 112.2415 calculate D2E/DX2 analytically ! ! A15 A(6,7,21) 123.8196 calculate D2E/DX2 analytically ! ! A16 A(8,7,21) 123.9388 calculate D2E/DX2 analytically ! ! A17 A(7,8,9) 117.4794 calculate D2E/DX2 analytically ! ! A18 A(7,8,13) 122.5732 calculate D2E/DX2 analytically ! ! A19 A(9,8,13) 119.9474 calculate D2E/DX2 analytically ! ! A20 A(8,9,10) 118.6703 calculate D2E/DX2 analytically ! ! A21 A(8,9,20) 120.385 calculate D2E/DX2 analytically ! ! A22 A(10,9,20) 120.9447 calculate D2E/DX2 analytically ! ! A23 A(9,10,11) 122.2539 calculate D2E/DX2 analytically ! ! A24 A(9,10,17) 118.9492 calculate D2E/DX2 analytically ! ! A25 A(11,10,17) 118.7969 calculate D2E/DX2 analytically ! ! A26 A(10,11,12) 118.5674 calculate D2E/DX2 analytically ! ! A27 A(10,11,16) 119.4702 calculate D2E/DX2 analytically ! ! A28 A(12,11,16) 121.9624 calculate D2E/DX2 analytically ! ! A29 A(11,12,13) 120.3086 calculate D2E/DX2 analytically ! ! A30 A(11,12,15) 119.6927 calculate D2E/DX2 analytically ! ! A31 A(13,12,15) 119.9987 calculate D2E/DX2 analytically ! ! A32 A(8,13,12) 120.2525 calculate D2E/DX2 analytically ! ! A33 A(8,13,14) 119.3421 calculate D2E/DX2 analytically ! ! A34 A(12,13,14) 120.4054 calculate D2E/DX2 analytically ! ! A35 A(10,17,18) 117.6861 calculate D2E/DX2 analytically ! ! A36 A(10,17,19) 117.4874 calculate D2E/DX2 analytically ! ! A37 A(18,17,19) 124.8265 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -60.3649 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 60.3649 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,3) 60.6684 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,4) -179.6964 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,5) -58.9667 calculate D2E/DX2 analytically ! ! D7 D(23,1,2,3) -60.6684 calculate D2E/DX2 analytically ! ! D8 D(23,1,2,4) 58.9667 calculate D2E/DX2 analytically ! ! D9 D(23,1,2,5) 179.6964 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D11 D(22,1,6,7) -58.3655 calculate D2E/DX2 analytically ! ! D12 D(23,1,6,7) 58.3655 calculate D2E/DX2 analytically ! ! D13 D(1,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D14 D(1,6,7,21) 0.0 calculate D2E/DX2 analytically ! ! D15 D(6,7,8,9) -180.0 calculate D2E/DX2 analytically ! ! D16 D(6,7,8,13) 0.0 calculate D2E/DX2 analytically ! ! D17 D(21,7,8,9) 0.0 calculate D2E/DX2 analytically ! ! D18 D(21,7,8,13) 180.0 calculate D2E/DX2 analytically ! ! D19 D(7,8,9,10) 180.0 calculate D2E/DX2 analytically ! ! D20 D(7,8,9,20) 0.0 calculate D2E/DX2 analytically ! ! D21 D(13,8,9,10) 0.0 calculate D2E/DX2 analytically ! ! D22 D(13,8,9,20) 180.0 calculate D2E/DX2 analytically ! ! D23 D(7,8,13,12) 180.0 calculate D2E/DX2 analytically ! ! D24 D(7,8,13,14) 0.0 calculate D2E/DX2 analytically ! ! D25 D(9,8,13,12) 0.0 calculate D2E/DX2 analytically ! ! D26 D(9,8,13,14) 180.0 calculate D2E/DX2 analytically ! ! D27 D(8,9,10,11) 0.0 calculate D2E/DX2 analytically ! ! D28 D(8,9,10,17) 180.0 calculate D2E/DX2 analytically ! ! D29 D(20,9,10,11) 180.0 calculate D2E/DX2 analytically ! ! D30 D(20,9,10,17) 0.0 calculate D2E/DX2 analytically ! ! D31 D(9,10,11,12) 0.0 calculate D2E/DX2 analytically ! ! D32 D(9,10,11,16) 180.0 calculate D2E/DX2 analytically ! ! D33 D(17,10,11,12) 180.0 calculate D2E/DX2 analytically ! ! D34 D(17,10,11,16) 0.0 calculate D2E/DX2 analytically ! ! D35 D(9,10,17,18) 0.0 calculate D2E/DX2 analytically ! ! D36 D(9,10,17,19) 180.0 calculate D2E/DX2 analytically ! ! D37 D(11,10,17,18) 180.0 calculate D2E/DX2 analytically ! ! D38 D(11,10,17,19) 0.0 calculate D2E/DX2 analytically ! ! D39 D(10,11,12,13) 0.0 calculate D2E/DX2 analytically ! ! D40 D(10,11,12,15) 180.0 calculate D2E/DX2 analytically ! ! D41 D(16,11,12,13) 180.0 calculate D2E/DX2 analytically ! ! D42 D(16,11,12,15) 0.0 calculate D2E/DX2 analytically ! ! D43 D(11,12,13,8) 0.0 calculate D2E/DX2 analytically ! ! D44 D(11,12,13,14) 180.0 calculate D2E/DX2 analytically ! ! D45 D(15,12,13,8) 180.0 calculate D2E/DX2 analytically ! ! D46 D(15,12,13,14) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.148915 -0.000000 -0.164279 2 6 0 -0.221872 -0.000000 1.350386 3 1 0 0.790421 -0.000000 1.768622 4 1 0 -0.745496 0.888263 1.718138 5 1 0 -0.745496 -0.888263 1.718138 6 8 0 -1.507647 0.000000 -0.666031 7 6 0 -1.638289 0.000000 -2.007714 8 6 0 -3.070944 0.000000 -2.436988 9 6 0 -3.332909 0.000000 -3.810348 10 6 0 -4.655388 0.000000 -4.236758 11 6 0 -5.725801 0.000000 -3.342542 12 6 0 -5.452592 0.000000 -1.976225 13 6 0 -4.133114 0.000000 -1.521871 14 1 0 -3.918773 0.000000 -0.459297 15 1 0 -6.271930 0.000000 -1.263973 16 1 0 -6.739225 0.000000 -3.724567 17 7 0 -4.938778 0.000000 -5.684125 18 8 0 -3.980406 0.000000 -6.453693 19 8 0 -6.119504 0.000000 -6.031837 20 1 0 -2.518099 0.000000 -4.523266 21 8 0 -0.699804 0.000000 -2.778075 22 1 0 0.366756 -0.883305 -0.553915 23 1 0 0.366756 0.883305 -0.553915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516421 0.000000 3 H 2.149060 1.095289 0.000000 4 H 2.165274 1.094730 1.774993 0.000000 5 H 2.165274 1.094730 1.774993 1.776525 0.000000 6 O 1.448416 2.391475 3.347932 2.655964 2.655964 7 C 2.369913 3.644595 4.489916 3.932945 3.932945 8 C 3.701819 4.739347 5.709404 4.843737 4.843737 9 C 4.840624 6.025922 6.937345 6.168296 6.168296 10 C 6.073992 7.132478 8.106875 7.178930 7.178930 11 C 6.418958 7.233036 8.281615 7.155622 7.155622 12 C 5.604653 6.198933 7.280047 6.049304 6.049304 13 C 4.209145 4.852595 5.921870 4.771019 4.771019 14 H 3.781384 4.116070 5.209619 3.949673 3.949673 15 H 6.220984 6.590756 7.685924 6.342197 6.342197 16 H 7.490517 8.260208 9.320445 8.144743 8.144743 17 N 7.308316 8.469566 9.400380 8.553719 8.553719 18 O 7.364581 8.661999 9.506169 8.833599 8.833599 19 O 8.371151 9.448771 10.420855 9.472649 9.472649 20 H 4.961230 6.306540 7.108738 6.548759 6.548759 21 O 2.671219 4.156033 4.784686 4.583342 4.583342 22 H 1.094513 2.180154 2.520693 3.088329 2.529694 23 H 1.094513 2.180154 2.520693 2.529694 3.088329 6 7 8 9 10 6 O 0.000000 7 C 1.348028 0.000000 8 C 2.362242 1.495586 0.000000 9 C 3.635700 2.474112 1.398121 0.000000 10 C 4.760080 3.751203 2.397839 1.389523 0.000000 11 C 4.995652 4.299945 2.805048 2.438191 1.394778 12 C 4.156825 3.814433 2.425809 2.803045 2.396986 13 C 2.761438 2.541692 1.402014 2.424346 2.764666 14 H 2.419972 2.756483 2.151761 3.401879 3.848611 15 H 4.801658 4.692950 3.409146 3.888684 3.383881 16 H 6.060038 5.382113 3.887692 3.407396 2.145861 17 N 6.078974 4.940569 3.746024 2.467763 1.474849 18 O 6.293772 5.025161 4.118378 2.721493 2.317413 19 O 7.075387 6.022861 4.713455 3.563723 2.316451 20 H 3.987390 2.664971 2.158284 1.082667 2.156407 21 O 2.261270 1.214170 2.395546 2.828220 4.215969 22 H 2.075135 2.629442 4.017957 5.007206 6.290111 23 H 2.075135 2.629442 4.017957 5.007206 6.290111 11 12 13 14 15 11 C 0.000000 12 C 1.393365 0.000000 13 C 2.418986 1.395514 0.000000 14 H 3.402712 2.157236 1.083977 0.000000 15 H 2.149117 1.085642 2.154308 2.486936 0.000000 16 H 1.083038 2.170743 3.412285 4.314735 2.504573 17 N 2.470306 3.743330 4.239510 5.323460 4.616820 18 O 3.567305 4.713285 4.934186 5.994713 5.673119 19 O 2.717961 4.110081 4.928036 5.991362 4.770300 20 H 3.418108 3.885700 3.408320 4.298573 4.971341 21 O 5.057595 4.819953 3.655908 3.967176 5.774174 22 H 6.758397 6.055411 4.686790 4.376636 6.734728 23 H 6.758397 6.055411 4.686790 4.376636 6.734728 16 17 18 19 20 16 H 0.000000 17 N 2.661104 0.000000 18 O 3.880621 1.229111 0.000000 19 O 2.389048 1.230860 2.180299 0.000000 20 H 4.296025 2.684638 2.421754 3.904600 0.000000 21 O 6.113138 5.139457 4.926714 6.321401 2.520295 22 H 7.831235 7.432898 7.381425 8.535774 4.985816 23 H 7.831235 7.432898 7.381425 8.535774 4.985816 21 22 23 21 O 0.000000 22 H 2.620051 0.000000 23 H 2.620051 1.766609 0.000000 Stoichiometry C9H9NO4 Framework group CS[SG(C9H5NO4),X(H4)] Deg. of freedom 41 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.189892 3.325056 0.000000 2 6 0 -1.705870 4.762155 0.000000 3 1 0 -2.565374 5.441059 0.000000 4 1 0 -1.101692 4.972848 0.888263 5 1 0 -1.101692 4.972848 -0.888263 6 8 0 -1.019949 2.471159 0.000000 7 6 0 -1.260856 1.144831 0.000000 8 6 0 -0.000000 0.340456 0.000000 9 6 0 -0.123235 -1.052223 -0.000000 10 6 0 1.032419 -1.823739 -0.000000 11 6 0 2.306424 -1.256009 -0.000000 12 6 0 2.416919 0.132967 -0.000000 13 6 0 1.271786 0.930545 -0.000000 14 1 0 1.355920 2.011251 -0.000000 15 1 0 3.399685 0.594257 -0.000000 16 1 0 3.176911 -1.900389 -0.000000 17 7 0 0.909573 -3.293464 -0.000000 18 8 0 -0.222598 -3.771902 -0.000000 19 8 0 1.950370 -3.950548 -0.000000 20 1 0 -1.101828 -1.515390 0.000000 21 8 0 -2.374112 0.660197 0.000000 22 1 0 -2.792400 3.091138 -0.883305 23 1 0 -2.792400 3.091138 0.883305 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8164531 0.3196267 0.2727281 Standard basis: 6-31G(d) (6D, 7F) There are 168 symmetry adapted cartesian basis functions of A' symmetry. There are 60 symmetry adapted cartesian basis functions of A" symmetry. There are 168 symmetry adapted basis functions of A' symmetry. There are 60 symmetry adapted basis functions of A" symmetry. 228 basis functions, 428 primitive gaussians, 228 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 845.7749147048 Hartrees. NAtoms= 23 NActive= 23 NUniq= 21 SFac= 1.20D+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= 228 RedAO= T EigKep= 4.32D-04 NBF= 168 60 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 168 60 Initial guess from the checkpoint file: "/scratch/webmo-13362/556257/Gau-4269.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") Virtual (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=520065201. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -703.947100899 A.U. after 1 cycles NFock= 1 Conv=0.49D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 228 NBasis= 228 NAE= 51 NBE= 51 NFC= 0 NFV= 0 NROrb= 228 NOA= 51 NOB= 51 NVA= 177 NVB= 177 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=520074962. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 66. 66 vectors produced by pass 0 Test12= 1.37D-14 1.52D-09 XBig12= 1.83D+02 8.22D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.37D-14 1.52D-09 XBig12= 1.12D+02 3.36D+00. 66 vectors produced by pass 2 Test12= 1.37D-14 1.52D-09 XBig12= 7.07D-01 1.12D-01. 66 vectors produced by pass 3 Test12= 1.37D-14 1.52D-09 XBig12= 3.62D-03 9.80D-03. 66 vectors produced by pass 4 Test12= 1.37D-14 1.52D-09 XBig12= 7.06D-06 3.89D-04. 57 vectors produced by pass 5 Test12= 1.37D-14 1.52D-09 XBig12= 6.45D-09 9.64D-06. 13 vectors produced by pass 6 Test12= 1.37D-14 1.52D-09 XBig12= 5.01D-12 2.37D-07. 2 vectors produced by pass 7 Test12= 1.37D-14 1.52D-09 XBig12= 3.31D-15 5.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 402 with 66 vectors. Isotropic polarizability for W= 0.000000 113.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") Virtual (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.20490 -19.18479 -19.18456 -19.14770 -14.57591 Alpha occ. eigenvalues -- -10.33037 -10.26137 -10.25567 -10.23203 -10.23119 Alpha occ. eigenvalues -- -10.22906 -10.22820 -10.22516 -10.19701 -1.22796 Alpha occ. eigenvalues -- -1.11436 -1.05529 -1.02603 -0.90097 -0.82160 Alpha occ. eigenvalues -- -0.79594 -0.77857 -0.71039 -0.68187 -0.63314 Alpha occ. eigenvalues -- -0.61593 -0.57964 -0.56649 -0.53527 -0.51907 Alpha occ. eigenvalues -- -0.51603 -0.50582 -0.50440 -0.48541 -0.46605 Alpha occ. eigenvalues -- -0.46205 -0.43982 -0.41883 -0.40944 -0.39804 Alpha occ. eigenvalues -- -0.39668 -0.38627 -0.37232 -0.36259 -0.31394 Alpha occ. eigenvalues -- -0.31279 -0.31080 -0.29464 -0.28995 -0.28728 Alpha occ. eigenvalues -- -0.28457 Alpha virt. eigenvalues -- -0.09372 -0.06286 -0.01167 0.04660 0.07673 Alpha virt. eigenvalues -- 0.09281 0.11488 0.13185 0.13745 0.14058 Alpha virt. eigenvalues -- 0.15286 0.15335 0.16228 0.17149 0.18483 Alpha virt. eigenvalues -- 0.19247 0.21520 0.23683 0.26472 0.26875 Alpha virt. eigenvalues -- 0.27369 0.27725 0.29316 0.34169 0.37346 Alpha virt. eigenvalues -- 0.42547 0.45739 0.47543 0.48211 0.50484 Alpha virt. eigenvalues -- 0.51756 0.52003 0.53089 0.53192 0.54628 Alpha virt. eigenvalues -- 0.55822 0.56216 0.56458 0.57657 0.59129 Alpha virt. eigenvalues -- 0.60193 0.61252 0.62906 0.64953 0.65157 Alpha virt. eigenvalues -- 0.67192 0.70401 0.70406 0.73354 0.75294 Alpha virt. eigenvalues -- 0.75637 0.77141 0.77450 0.80258 0.80322 Alpha virt. eigenvalues -- 0.80966 0.81889 0.83885 0.84034 0.87011 Alpha virt. eigenvalues -- 0.88207 0.89333 0.90507 0.91932 0.93198 Alpha virt. eigenvalues -- 0.94313 0.94411 0.96783 0.97386 0.98577 Alpha virt. eigenvalues -- 0.99004 0.99719 1.05117 1.05769 1.07348 Alpha virt. eigenvalues -- 1.09682 1.10131 1.13388 1.17536 1.21126 Alpha virt. eigenvalues -- 1.21315 1.25036 1.26962 1.27861 1.29025 Alpha virt. eigenvalues -- 1.31056 1.34447 1.36295 1.36970 1.38493 Alpha virt. eigenvalues -- 1.40737 1.42860 1.45099 1.45318 1.46965 Alpha virt. eigenvalues -- 1.47271 1.48402 1.53081 1.61251 1.65521 Alpha virt. eigenvalues -- 1.66903 1.70104 1.70248 1.73529 1.74318 Alpha virt. eigenvalues -- 1.75609 1.78422 1.78878 1.80353 1.82745 Alpha virt. eigenvalues -- 1.85962 1.86181 1.87174 1.88832 1.90856 Alpha virt. eigenvalues -- 1.91213 1.94364 1.94404 1.96254 1.99035 Alpha virt. eigenvalues -- 2.00987 2.03928 2.06136 2.08344 2.11172 Alpha virt. eigenvalues -- 2.12048 2.12289 2.13375 2.15077 2.15971 Alpha virt. eigenvalues -- 2.17872 2.21529 2.25405 2.26251 2.29442 Alpha virt. eigenvalues -- 2.30773 2.32129 2.35396 2.39916 2.45252 Alpha virt. eigenvalues -- 2.46887 2.51097 2.54366 2.56914 2.59064 Alpha virt. eigenvalues -- 2.61231 2.62330 2.65716 2.67464 2.71387 Alpha virt. eigenvalues -- 2.71469 2.77058 2.78020 2.84358 2.87636 Alpha virt. eigenvalues -- 2.90376 2.90489 2.95778 3.04522 3.11564 Alpha virt. eigenvalues -- 3.13995 3.21272 3.42388 3.72453 3.90358 Alpha virt. eigenvalues -- 3.95791 3.97985 4.06161 4.08796 4.10839 Alpha virt. eigenvalues -- 4.17147 4.27639 4.32196 4.38978 4.42813 Alpha virt. eigenvalues -- 4.52345 4.71629 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.815172 0.371788 -0.029769 -0.029658 -0.029658 0.193715 2 C 0.371788 5.092763 0.367289 0.373766 0.373766 -0.043500 3 H -0.029769 0.367289 0.554656 -0.026640 -0.026640 0.002795 4 H -0.029658 0.373766 -0.026640 0.549758 -0.030580 0.000828 5 H -0.029658 0.373766 -0.026640 -0.030580 0.549758 0.000828 6 O 0.193715 -0.043500 0.002795 0.000828 0.000828 8.287805 7 C -0.016433 0.004021 -0.000023 0.000004 0.000004 0.267061 8 C 0.007577 -0.000047 0.000003 -0.000026 -0.000026 -0.094169 9 C -0.000142 -0.000001 -0.000000 0.000000 0.000000 0.004632 10 C -0.000001 -0.000000 0.000000 0.000000 0.000000 -0.000024 11 C 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 12 C -0.000004 0.000000 0.000000 0.000000 0.000000 0.000439 13 C -0.000409 -0.000072 0.000001 -0.000007 -0.000007 0.002692 14 H -0.000481 0.000070 -0.000001 0.000085 0.000085 0.012285 15 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000002 16 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 17 N -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 18 O -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 19 O 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 20 H -0.000015 -0.000000 -0.000000 0.000000 0.000000 0.000299 21 O 0.001192 0.000908 0.000016 -0.000010 -0.000010 -0.084159 22 H 0.375952 -0.038568 -0.000203 0.004889 -0.005574 -0.034446 23 H 0.375952 -0.038568 -0.000203 -0.005574 0.004889 -0.034446 7 8 9 10 11 12 1 C -0.016433 0.007577 -0.000142 -0.000001 0.000000 -0.000004 2 C 0.004021 -0.000047 -0.000001 -0.000000 0.000000 0.000000 3 H -0.000023 0.000003 -0.000000 0.000000 -0.000000 0.000000 4 H 0.000004 -0.000026 0.000000 0.000000 0.000000 0.000000 5 H 0.000004 -0.000026 0.000000 0.000000 0.000000 0.000000 6 O 0.267061 -0.094169 0.004632 -0.000024 -0.000000 0.000439 7 C 4.349453 0.328887 -0.031190 0.005736 0.000783 0.004583 8 C 0.328887 5.003604 0.440085 -0.019292 -0.033720 -0.011754 9 C -0.031190 0.440085 5.215117 0.432962 -0.094063 -0.042961 10 C 0.005736 -0.019292 0.432962 4.952981 0.497061 -0.013373 11 C 0.000783 -0.033720 -0.094063 0.497061 5.029580 0.489426 12 C 0.004583 -0.011754 -0.042961 -0.013373 0.489426 4.939125 13 C -0.042075 0.498230 -0.080245 -0.037386 -0.038486 0.493155 14 H -0.009716 -0.036418 0.005499 0.000274 0.004396 -0.043035 15 H -0.000127 0.003146 0.000832 0.003135 -0.038250 0.362850 16 H 0.000008 0.000121 0.005755 -0.028863 0.347884 -0.037069 17 N -0.000129 0.003277 -0.034327 0.164234 -0.041686 0.003598 18 O -0.000014 0.001496 0.002025 -0.096744 0.007163 -0.000040 19 O 0.000000 -0.000006 0.007208 -0.099472 0.001541 0.001163 20 H -0.007397 -0.037382 0.342292 -0.029639 0.005177 -0.000219 21 O 0.538099 -0.081827 0.002589 0.001203 0.000003 -0.000069 22 H -0.003672 -0.000064 -0.000002 -0.000000 -0.000000 0.000001 23 H -0.003672 -0.000064 -0.000002 -0.000000 -0.000000 0.000001 13 14 15 16 17 18 1 C -0.000409 -0.000481 -0.000000 -0.000000 -0.000000 -0.000000 2 C -0.000072 0.000070 -0.000000 -0.000000 0.000000 -0.000000 3 H 0.000001 -0.000001 -0.000000 -0.000000 -0.000000 0.000000 4 H -0.000007 0.000085 -0.000000 0.000000 0.000000 -0.000000 5 H -0.000007 0.000085 -0.000000 0.000000 0.000000 -0.000000 6 O 0.002692 0.012285 -0.000002 0.000000 0.000000 -0.000000 7 C -0.042075 -0.009716 -0.000127 0.000008 -0.000129 -0.000014 8 C 0.498230 -0.036418 0.003146 0.000121 0.003277 0.001496 9 C -0.080245 0.005499 0.000832 0.005755 -0.034327 0.002025 10 C -0.037386 0.000274 0.003135 -0.028863 0.164234 -0.096744 11 C -0.038486 0.004396 -0.038250 0.347884 -0.041686 0.007163 12 C 0.493155 -0.043035 0.362850 -0.037069 0.003598 -0.000040 13 C 5.006651 0.358055 -0.036481 0.003995 0.000457 -0.000000 14 H 0.358055 0.543184 -0.004542 -0.000118 0.000005 0.000000 15 H -0.036481 -0.004542 0.558991 -0.004435 -0.000072 0.000001 16 H 0.003995 -0.000118 -0.004435 0.517368 -0.011713 0.000176 17 N 0.000457 0.000005 -0.000072 -0.011713 5.950110 0.295559 18 O -0.000000 0.000000 0.000001 0.000176 0.295559 8.262528 19 O -0.000016 -0.000000 0.000002 0.018072 0.296966 -0.102545 20 H 0.005172 -0.000119 0.000015 -0.000115 -0.010000 0.016322 21 O 0.004177 0.000126 0.000000 -0.000000 -0.000002 0.000001 22 H 0.000047 0.000032 -0.000000 0.000000 0.000000 0.000000 23 H 0.000047 0.000032 -0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 -0.000015 0.001192 0.375952 0.375952 2 C -0.000000 -0.000000 0.000908 -0.038568 -0.038568 3 H 0.000000 -0.000000 0.000016 -0.000203 -0.000203 4 H -0.000000 0.000000 -0.000010 0.004889 -0.005574 5 H -0.000000 0.000000 -0.000010 -0.005574 0.004889 6 O -0.000000 0.000299 -0.084159 -0.034446 -0.034446 7 C 0.000000 -0.007397 0.538099 -0.003672 -0.003672 8 C -0.000006 -0.037382 -0.081827 -0.000064 -0.000064 9 C 0.007208 0.342292 0.002589 -0.000002 -0.000002 10 C -0.099472 -0.029639 0.001203 -0.000000 -0.000000 11 C 0.001541 0.005177 0.000003 -0.000000 -0.000000 12 C 0.001163 -0.000219 -0.000069 0.000001 0.000001 13 C -0.000016 0.005172 0.004177 0.000047 0.000047 14 H -0.000000 -0.000119 0.000126 0.000032 0.000032 15 H 0.000002 0.000015 0.000000 -0.000000 -0.000000 16 H 0.018072 -0.000115 -0.000000 0.000000 0.000000 17 N 0.296966 -0.010000 -0.000002 0.000000 0.000000 18 O -0.102545 0.016322 0.000001 0.000000 0.000000 19 O 8.270367 0.000156 -0.000000 0.000000 0.000000 20 H 0.000156 0.490655 0.013989 -0.000001 -0.000001 21 O -0.000000 0.013989 8.072970 0.006173 0.006173 22 H 0.000000 -0.000001 0.006173 0.573273 -0.044324 23 H 0.000000 -0.000001 0.006173 -0.044324 0.573273 Mulliken charges: 1 1 C -0.034778 2 C -0.463615 3 H 0.158719 4 H 0.163165 5 H 0.163165 6 O -0.482634 7 C 0.615812 8 C 0.028369 9 C -0.176059 10 C 0.267209 11 C -0.136809 12 C -0.145818 13 C -0.137495 14 H 0.170303 15 H 0.154939 16 H 0.188934 17 N 0.383723 18 O -0.385927 19 O -0.393438 20 H 0.210811 21 O -0.481544 22 H 0.166485 23 H 0.166485 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.298192 2 C 0.021433 6 O -0.482634 7 C 0.615812 8 C 0.028369 9 C 0.034752 10 C 0.267209 11 C 0.052125 12 C 0.009120 13 C 0.032808 17 N 0.383723 18 O -0.385927 19 O -0.393438 21 O -0.481544 APT charges: 1 1 C 0.625585 2 C 0.039310 3 H -0.012970 4 H -0.003253 5 H -0.003253 6 O -0.971669 7 C 1.287053 8 C -0.221833 9 C 0.011393 10 C -0.119287 11 C 0.013078 12 C -0.086483 13 C 0.043997 14 H 0.072340 15 H 0.030009 16 H 0.099382 17 N 1.160098 18 O -0.619557 19 O -0.641330 20 H 0.133287 21 O -0.727463 22 H -0.054217 23 H -0.054217 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.517151 2 C 0.019834 6 O -0.971669 7 C 1.287053 8 C -0.221833 9 C 0.144680 10 C -0.119287 11 C 0.112460 12 C -0.056474 13 C 0.116337 17 N 1.160098 18 O -0.619557 19 O -0.641330 21 O -0.727463 Electronic spatial extent (au): = 3783.9915 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6402 Y= 5.8780 Z= 0.0000 Tot= 6.1026 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.1658 YY= -86.6998 ZZ= -78.5362 XY= -2.2165 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6348 YY= -5.8992 ZZ= 2.2644 XY= -2.2165 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.7650 YYY= 116.1478 ZZZ= 0.0000 XYY= -44.0634 XXY= 20.5464 XXZ= 0.0000 XZZ= -6.7166 YZZ= -6.2937 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1295.1896 YYYY= -3549.3081 ZZZZ= -84.5860 XXXY= 597.2112 XXXZ= -0.0000 YYYX= 596.4015 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -749.3341 XXZZ= -240.4673 YYZZ= -549.2396 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 198.7799 N-N= 8.457749147048D+02 E-N=-3.334249807284D+03 KE= 6.976114815705D+02 Symmetry A' KE= 6.700724226299D+02 Symmetry A" KE= 2.753905894059D+01 Exact polarizability: 132.361 -17.439 155.974 -0.000 0.000 51.770 Approx polarizability: 242.046 -5.346 222.052 -0.000 0.000 78.356 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.3861 -1.0738 -0.0010 -0.0004 0.0010 0.9934 Low frequencies --- 28.2218 51.2701 70.0857 Diagonal vibrational polarizability: 10.1595631 26.3757241 15.5229194 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A" A" Frequencies -- 28.1983 51.2675 70.0833 Red. masses -- 4.0090 11.7902 3.5092 Frc consts -- 0.0019 0.0183 0.0102 IR Inten -- 0.0002 0.2411 0.5712 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 -0.00 0.12 0.00 0.00 -0.25 2 6 -0.00 0.00 0.33 -0.00 0.00 0.01 0.00 -0.00 0.14 3 1 -0.00 -0.00 0.34 -0.00 -0.00 0.13 0.00 0.00 0.08 4 1 -0.12 -0.17 0.45 0.14 0.02 -0.08 -0.20 -0.18 0.31 5 1 0.12 0.17 0.45 -0.14 -0.02 -0.08 0.20 0.18 0.31 6 8 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.00 -0.00 -0.21 7 6 0.00 0.00 -0.12 0.00 0.00 0.03 -0.00 -0.00 0.04 8 6 0.00 0.00 -0.10 0.00 0.00 -0.07 -0.00 -0.00 0.04 9 6 0.00 0.00 -0.04 0.00 0.00 -0.05 -0.00 -0.00 0.04 10 6 0.00 -0.00 -0.00 0.00 -0.00 -0.04 0.00 0.00 0.02 11 6 0.00 -0.00 -0.04 0.00 -0.00 -0.07 -0.00 0.00 0.01 12 6 0.00 -0.00 -0.11 0.00 -0.00 -0.14 -0.00 0.00 0.02 13 6 0.00 -0.00 -0.13 0.00 -0.00 -0.13 -0.00 0.00 0.03 14 1 0.00 -0.00 -0.17 0.00 -0.00 -0.16 -0.00 0.00 0.02 15 1 0.00 -0.00 -0.14 0.00 -0.00 -0.19 -0.00 0.00 0.02 16 1 0.00 -0.00 -0.01 -0.00 -0.00 -0.04 0.00 0.00 -0.00 17 7 -0.00 -0.00 0.09 -0.00 -0.00 0.02 0.00 -0.00 -0.02 18 8 -0.00 0.00 0.13 -0.00 0.00 -0.52 0.00 -0.00 -0.05 19 8 -0.00 -0.00 0.12 -0.00 -0.00 0.61 0.00 0.00 -0.03 20 1 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.00 -0.00 0.06 21 8 0.00 0.00 -0.21 0.00 0.00 0.17 -0.00 -0.00 0.24 22 1 0.11 0.16 -0.12 -0.13 -0.02 0.22 0.17 0.18 -0.41 23 1 -0.11 -0.16 -0.12 0.13 0.02 0.22 -0.17 -0.18 -0.41 4 5 6 A' A" A" Frequencies -- 91.4968 103.6376 170.6222 Red. masses -- 4.7342 2.8181 4.5680 Frc consts -- 0.0234 0.0178 0.0784 IR Inten -- 0.2568 0.6132 4.1012 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.10 0.00 0.00 0.00 -0.14 -0.00 -0.00 0.05 2 6 0.33 0.02 0.00 0.00 0.00 -0.05 0.00 -0.00 0.02 3 1 0.45 0.17 0.00 0.00 0.00 -0.39 0.00 0.00 0.30 4 1 0.36 -0.09 -0.00 -0.31 0.05 0.15 0.24 -0.07 -0.12 5 1 0.36 -0.09 0.00 0.31 -0.05 0.15 -0.24 0.07 -0.12 6 8 -0.03 -0.05 -0.00 -0.00 -0.00 0.21 -0.00 -0.00 -0.11 7 6 -0.12 -0.04 -0.00 -0.00 -0.00 0.09 -0.00 -0.00 -0.05 8 6 -0.13 -0.06 -0.00 -0.00 -0.00 0.12 0.00 0.00 0.10 9 6 -0.08 -0.07 -0.00 -0.00 -0.00 0.12 0.00 0.00 0.34 10 6 -0.03 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 0.27 11 6 -0.06 0.06 0.00 -0.00 0.00 -0.11 0.00 0.00 0.12 12 6 -0.12 0.06 0.00 -0.00 0.00 -0.11 0.00 0.00 -0.08 13 6 -0.16 -0.00 -0.00 -0.00 -0.00 0.02 0.00 0.00 -0.13 14 1 -0.21 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.37 15 1 -0.14 0.11 0.00 -0.00 0.00 -0.21 0.00 0.00 -0.25 16 1 -0.03 0.10 0.00 -0.00 0.00 -0.21 0.00 0.00 0.06 17 7 0.09 -0.01 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.01 18 8 0.13 -0.11 0.00 0.00 -0.00 -0.06 -0.00 0.00 -0.15 19 8 0.14 0.07 0.00 0.00 0.00 0.03 -0.00 -0.00 -0.12 20 1 -0.05 -0.12 -0.00 -0.00 -0.00 0.18 0.00 0.00 0.43 21 8 -0.15 0.02 0.00 -0.00 0.00 -0.09 0.00 -0.00 -0.11 22 1 0.06 0.19 -0.00 0.26 -0.03 -0.31 -0.12 0.02 0.13 23 1 0.06 0.19 0.00 -0.26 0.03 -0.31 0.12 -0.02 0.13 7 8 9 A' A" A" Frequencies -- 183.1431 201.3907 269.7268 Red. masses -- 6.4172 3.1243 1.3320 Frc consts -- 0.1268 0.0747 0.0571 IR Inten -- 1.9486 0.1841 0.9948 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.10 2 6 0.24 -0.16 -0.00 0.00 -0.00 0.02 -0.00 0.00 -0.01 3 1 0.40 0.04 -0.00 0.00 0.00 0.41 0.00 0.00 0.57 4 1 0.29 -0.31 -0.00 0.30 -0.13 -0.16 0.40 -0.23 -0.22 5 1 0.29 -0.31 0.00 -0.30 0.13 -0.16 -0.40 0.23 -0.22 6 8 -0.12 -0.14 0.00 -0.00 -0.00 -0.13 -0.00 0.00 0.10 7 6 -0.05 -0.14 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.04 8 6 0.04 0.03 -0.00 -0.00 0.00 0.16 -0.00 0.00 -0.02 9 6 0.09 0.05 -0.00 0.00 0.00 0.07 -0.00 0.00 -0.04 10 6 0.09 0.08 -0.00 0.00 0.00 -0.08 -0.00 -0.00 -0.01 11 6 0.09 0.10 0.00 0.00 0.00 -0.23 -0.00 -0.00 0.03 12 6 0.04 0.11 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 13 6 0.02 0.08 -0.00 -0.00 0.00 0.24 0.00 -0.00 -0.04 14 1 -0.02 0.08 -0.00 -0.00 0.00 0.40 0.00 -0.00 -0.05 15 1 0.03 0.14 0.00 -0.00 0.00 -0.05 0.00 -0.00 0.01 16 1 0.11 0.12 0.00 0.00 0.00 -0.43 -0.00 -0.00 0.08 17 7 -0.06 0.11 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 18 8 -0.14 0.28 0.00 -0.00 0.00 0.03 0.00 0.00 0.00 19 8 -0.16 -0.03 0.00 -0.00 -0.00 0.06 0.00 0.00 -0.00 20 1 0.11 0.02 -0.00 0.00 0.00 0.09 -0.00 0.00 -0.05 21 8 0.00 -0.25 0.00 -0.00 -0.00 -0.09 0.00 -0.00 0.01 22 1 -0.06 0.01 -0.01 -0.09 0.03 0.06 0.14 -0.00 -0.19 23 1 -0.06 0.01 0.01 0.09 -0.03 0.06 -0.14 0.00 -0.19 10 11 12 A' A' A' Frequencies -- 296.5808 307.7941 386.8994 Red. masses -- 5.4088 6.8426 4.0731 Frc consts -- 0.2803 0.3819 0.3592 IR Inten -- 9.5083 1.1556 9.8000 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.20 -0.00 0.05 -0.20 0.00 -0.20 -0.11 0.00 2 6 -0.08 -0.13 -0.00 0.05 -0.23 0.00 0.07 -0.24 -0.00 3 1 -0.24 -0.33 0.00 0.09 -0.18 -0.00 0.33 0.07 0.00 4 1 -0.13 0.02 0.00 0.07 -0.26 -0.00 0.17 -0.48 -0.01 5 1 -0.13 0.02 -0.00 0.07 -0.26 0.00 0.17 -0.48 0.01 6 8 0.25 -0.08 -0.00 0.11 -0.05 -0.00 -0.07 0.08 0.00 7 6 0.02 -0.04 0.00 0.12 -0.02 -0.00 -0.01 0.11 -0.00 8 6 -0.09 -0.11 0.00 0.05 0.06 0.00 0.02 0.07 -0.00 9 6 -0.01 -0.09 0.00 -0.16 0.10 0.00 0.04 0.05 -0.00 10 6 0.06 0.02 0.00 -0.23 0.07 0.00 0.03 -0.01 0.00 11 6 0.02 0.11 0.00 -0.19 -0.01 -0.00 0.04 -0.03 -0.00 12 6 -0.08 0.12 0.00 -0.01 -0.05 -0.00 0.04 -0.02 -0.00 13 6 -0.15 -0.00 -0.00 0.06 0.03 0.00 0.06 0.02 0.00 14 1 -0.26 0.00 -0.00 0.09 0.02 0.00 0.12 0.02 0.00 15 1 -0.13 0.21 0.00 0.04 -0.16 -0.00 0.05 -0.04 -0.00 16 1 0.07 0.17 0.00 -0.27 -0.11 -0.00 0.04 -0.03 -0.00 17 7 0.02 0.05 -0.00 -0.10 0.12 0.00 0.02 -0.04 0.00 18 8 -0.03 0.16 0.00 -0.00 -0.11 0.00 0.02 -0.04 -0.00 19 8 -0.04 -0.04 -0.00 0.05 0.37 -0.00 0.00 -0.08 0.00 20 1 0.03 -0.18 0.00 -0.23 0.23 0.00 0.04 0.06 -0.00 21 8 -0.08 0.21 0.00 0.13 -0.06 0.00 -0.08 0.27 -0.00 22 1 0.22 -0.28 0.01 0.07 -0.24 -0.00 -0.17 -0.14 -0.01 23 1 0.22 -0.28 -0.01 0.07 -0.24 0.00 -0.17 -0.14 0.01 13 14 15 A' A" A" Frequencies -- 400.9792 436.5429 484.2422 Red. masses -- 8.3492 3.2661 5.5707 Frc consts -- 0.7909 0.3667 0.7696 IR Inten -- 1.2477 0.0225 0.0277 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 2 6 -0.01 0.04 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 3 1 -0.02 0.03 -0.00 0.00 0.00 0.01 0.00 0.00 -0.02 4 1 -0.02 0.04 0.00 0.01 -0.01 -0.01 -0.02 0.01 0.02 5 1 -0.02 0.04 -0.00 -0.01 0.01 -0.01 0.02 -0.01 0.02 6 8 -0.06 -0.03 -0.00 -0.00 -0.00 0.03 -0.00 0.00 -0.09 7 6 -0.11 -0.02 0.00 -0.00 0.00 -0.06 -0.00 -0.00 0.17 8 6 -0.06 -0.11 0.00 0.00 0.00 -0.13 0.00 0.00 0.36 9 6 -0.02 -0.08 -0.00 0.00 0.00 0.22 0.00 0.00 0.00 10 6 0.04 0.02 0.00 0.00 0.00 -0.15 0.00 -0.00 -0.34 11 6 0.12 -0.25 0.00 0.00 -0.00 -0.13 0.00 -0.00 0.20 12 6 0.12 -0.30 -0.00 0.00 -0.00 0.26 0.00 -0.00 -0.02 13 6 0.07 -0.32 0.00 0.00 -0.00 -0.14 0.00 0.00 -0.17 14 1 0.18 -0.33 0.00 0.00 -0.00 -0.25 0.00 0.00 -0.49 15 1 0.09 -0.24 -0.00 0.00 -0.00 0.59 0.00 -0.00 -0.02 16 1 0.01 -0.39 0.00 0.00 -0.00 -0.20 0.00 -0.00 0.57 17 7 0.05 0.21 0.00 -0.00 0.00 -0.06 -0.00 -0.00 -0.17 18 8 0.02 0.30 -0.00 -0.00 -0.00 0.02 0.00 -0.00 0.08 19 8 0.08 0.26 -0.00 -0.00 0.00 0.04 -0.00 -0.00 0.07 20 1 0.04 -0.21 -0.00 0.00 -0.00 0.58 0.00 0.00 -0.01 21 8 -0.17 0.10 0.00 -0.00 0.00 0.02 -0.00 0.00 -0.09 22 1 -0.04 0.06 0.00 0.03 -0.01 -0.02 -0.08 0.02 0.06 23 1 -0.04 0.06 -0.00 -0.03 0.01 -0.02 0.08 -0.02 0.06 16 17 18 A' A' A' Frequencies -- 502.7346 554.5583 667.2035 Red. masses -- 7.5605 5.7677 7.1127 Frc consts -- 1.1258 1.0451 1.8655 IR Inten -- 4.0867 0.7042 2.0475 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.04 -0.00 -0.11 0.04 0.00 -0.05 0.03 0.00 2 6 0.03 -0.04 0.00 0.00 0.00 -0.00 0.00 0.05 -0.00 3 1 0.24 0.23 -0.00 0.12 0.15 0.00 0.01 0.06 0.00 4 1 0.11 -0.24 -0.01 0.05 -0.11 -0.00 -0.00 0.05 0.00 5 1 0.11 -0.24 0.01 0.05 -0.11 0.00 -0.00 0.05 -0.00 6 8 -0.00 0.19 -0.00 -0.01 0.09 -0.00 -0.06 -0.07 0.00 7 6 0.21 0.12 0.00 0.09 0.04 -0.00 0.02 -0.07 -0.00 8 6 -0.07 -0.14 0.00 -0.04 -0.15 0.00 0.07 -0.18 -0.00 9 6 -0.19 -0.16 0.00 0.12 -0.17 -0.00 -0.28 -0.15 0.00 10 6 -0.08 -0.03 -0.00 0.16 -0.01 -0.00 -0.10 0.14 -0.00 11 6 -0.13 0.02 0.00 0.23 0.06 0.00 -0.05 0.23 0.00 12 6 -0.13 -0.01 0.00 0.01 0.08 -0.00 0.43 0.21 -0.00 13 6 -0.16 -0.12 -0.00 -0.13 -0.11 0.00 0.18 -0.13 0.00 14 1 -0.28 -0.11 -0.00 -0.29 -0.10 0.00 -0.15 -0.11 0.00 15 1 -0.15 0.03 0.00 -0.09 0.29 -0.00 0.45 0.17 0.00 16 1 -0.15 0.00 0.00 0.32 0.19 0.00 -0.25 -0.05 0.00 17 7 0.14 0.03 -0.00 -0.18 0.02 0.00 0.00 0.02 0.00 18 8 0.06 0.25 0.00 -0.12 -0.19 0.00 0.03 -0.06 -0.00 19 8 0.06 -0.13 0.00 -0.09 0.23 -0.00 -0.07 -0.07 0.00 20 1 -0.18 -0.16 0.00 0.23 -0.40 -0.00 -0.30 -0.11 0.00 21 8 0.32 -0.07 -0.00 0.12 0.02 -0.00 -0.05 0.08 0.00 22 1 -0.14 -0.00 -0.01 -0.09 0.02 -0.01 -0.06 0.06 -0.00 23 1 -0.14 -0.00 0.01 -0.09 0.02 0.01 -0.06 0.06 0.00 19 20 21 A" A" A' Frequencies -- 677.1226 729.2234 730.2851 Red. masses -- 3.6375 2.7858 9.0792 Frc consts -- 0.9826 0.8728 2.8529 IR Inten -- 0.0854 63.8605 35.3923 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.11 -0.05 -0.00 2 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.10 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 -0.16 0.00 4 1 -0.01 -0.01 0.01 -0.01 -0.02 0.01 -0.01 -0.08 0.00 5 1 0.01 0.01 0.01 0.01 0.02 0.01 -0.01 -0.08 -0.00 6 8 -0.00 -0.00 -0.04 -0.00 -0.00 -0.05 0.09 0.13 -0.00 7 6 0.00 -0.00 0.17 0.00 -0.00 0.21 -0.12 0.17 0.00 8 6 0.00 -0.00 0.16 0.00 -0.00 -0.07 -0.26 0.17 -0.00 9 6 -0.00 -0.00 -0.17 0.00 -0.00 -0.00 -0.14 0.20 -0.00 10 6 -0.00 0.00 0.16 -0.00 -0.00 -0.11 0.03 0.33 -0.00 11 6 -0.00 0.00 -0.17 -0.00 0.00 -0.03 0.24 -0.04 -0.00 12 6 0.00 0.00 0.21 -0.00 0.00 -0.07 0.07 -0.06 -0.00 13 6 0.00 -0.00 -0.17 0.00 0.00 -0.02 -0.11 -0.24 -0.00 14 1 -0.00 -0.00 -0.52 -0.00 0.00 0.46 0.07 -0.26 0.00 15 1 0.00 0.00 0.16 0.00 -0.00 0.47 -0.10 0.29 0.00 16 1 -0.00 -0.00 -0.51 -0.00 0.00 0.49 0.09 -0.25 0.00 17 7 -0.00 0.00 0.12 -0.00 -0.00 0.25 0.02 0.13 0.00 18 8 0.00 -0.00 -0.03 -0.00 0.00 -0.07 0.18 -0.15 -0.00 19 8 -0.00 -0.00 -0.03 0.00 0.00 -0.07 -0.18 -0.15 -0.00 20 1 -0.00 -0.00 -0.45 0.00 0.00 0.40 -0.02 -0.06 0.00 21 8 -0.00 0.00 -0.05 -0.00 0.00 -0.06 0.02 -0.19 -0.00 22 1 -0.05 0.00 0.03 -0.05 -0.01 0.03 0.13 -0.11 0.00 23 1 0.05 -0.00 0.03 0.05 0.01 0.03 0.13 -0.11 -0.00 22 23 24 A" A" A" Frequencies -- 776.6319 818.4173 836.0296 Red. masses -- 7.5710 1.1104 1.5989 Frc consts -- 2.6905 0.4382 0.6584 IR Inten -- 1.7545 0.0020 7.5193 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.03 0.00 -0.00 0.07 -0.00 -0.00 -0.01 2 6 0.00 -0.00 -0.01 0.00 -0.00 0.04 -0.00 0.00 -0.01 3 1 0.00 -0.00 0.05 -0.00 -0.00 -0.18 0.00 0.00 0.03 4 1 -0.06 -0.11 0.06 0.19 0.39 -0.18 -0.03 -0.06 0.03 5 1 0.06 0.11 0.06 -0.19 -0.39 -0.18 0.03 0.06 0.03 6 8 -0.00 0.00 -0.09 -0.00 -0.00 -0.03 0.00 -0.00 0.02 7 6 0.00 -0.00 0.47 -0.00 0.00 0.02 0.00 -0.00 -0.09 8 6 0.00 -0.00 -0.28 0.00 0.00 0.00 0.00 0.00 0.10 9 6 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 10 6 -0.00 -0.00 0.24 0.00 0.00 0.02 0.00 0.00 0.10 11 6 -0.00 0.00 0.03 0.00 -0.00 -0.01 0.00 -0.00 -0.08 12 6 0.00 0.00 -0.03 -0.00 -0.00 -0.01 -0.00 -0.00 -0.07 13 6 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.00 0.00 -0.08 14 1 -0.00 0.00 0.48 0.00 0.00 0.07 -0.00 0.00 0.38 15 1 0.00 -0.00 0.09 -0.00 -0.00 0.10 -0.00 -0.00 0.75 16 1 -0.00 0.00 -0.25 0.00 0.00 0.04 0.00 -0.00 0.41 17 7 -0.00 -0.00 -0.38 0.00 -0.00 -0.02 0.00 0.00 -0.07 18 8 -0.00 0.00 0.11 0.00 0.00 0.00 0.00 -0.00 0.02 19 8 0.00 0.00 0.11 -0.00 0.00 0.00 -0.00 -0.00 0.02 20 1 -0.00 0.00 0.14 0.00 -0.00 -0.01 0.00 -0.00 -0.24 21 8 -0.00 0.00 -0.13 0.00 0.00 -0.01 -0.00 -0.00 0.02 22 1 -0.16 -0.08 0.10 0.29 0.34 -0.23 -0.03 -0.06 0.03 23 1 0.16 0.08 0.10 -0.29 -0.34 -0.23 0.03 0.06 0.03 25 26 27 A' A' A' Frequencies -- 849.1291 886.2493 934.9276 Red. masses -- 10.9251 2.9088 4.4599 Frc consts -- 4.6411 1.3461 2.2969 IR Inten -- 24.7754 11.9407 0.8457 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 -0.00 -0.14 0.02 0.00 0.13 0.06 0.00 2 6 -0.04 -0.11 0.00 -0.08 0.11 0.00 0.02 -0.18 -0.00 3 1 0.06 0.01 -0.00 0.36 0.65 -0.00 -0.24 -0.51 0.00 4 1 0.02 -0.24 -0.01 0.12 -0.28 -0.04 -0.10 0.01 0.03 5 1 0.02 -0.24 0.01 0.12 -0.28 0.04 -0.10 0.01 -0.03 6 8 0.17 0.28 0.00 0.23 0.03 -0.00 -0.05 0.21 0.00 7 6 -0.23 0.16 -0.00 -0.06 -0.07 0.00 -0.10 0.09 -0.00 8 6 -0.12 0.07 0.00 0.03 -0.03 -0.00 0.05 -0.07 0.00 9 6 -0.06 -0.02 0.00 0.04 -0.03 -0.00 0.08 -0.18 0.00 10 6 -0.02 -0.11 0.00 0.00 -0.02 -0.00 0.02 -0.14 -0.00 11 6 0.02 0.07 -0.00 -0.05 -0.00 0.00 -0.13 0.02 0.00 12 6 0.23 0.11 -0.00 -0.01 -0.01 0.00 0.03 -0.01 -0.00 13 6 0.05 -0.06 -0.00 0.04 0.06 0.00 0.07 0.11 -0.00 14 1 0.04 -0.05 0.00 0.04 0.06 -0.00 0.02 0.12 0.00 15 1 0.23 0.14 0.00 0.05 -0.12 -0.00 0.17 -0.31 0.00 16 1 0.03 0.07 0.00 -0.06 -0.01 -0.00 -0.10 0.07 -0.00 17 7 -0.03 -0.32 0.00 0.01 0.07 -0.00 0.01 0.13 0.00 18 8 -0.33 0.11 -0.00 0.07 -0.02 0.00 0.12 -0.01 -0.00 19 8 0.33 0.06 -0.00 -0.07 -0.00 0.00 -0.14 0.02 -0.00 20 1 -0.07 -0.02 -0.00 0.05 -0.04 0.00 0.15 -0.35 -0.00 21 8 -0.13 -0.23 0.00 -0.10 -0.07 -0.00 -0.05 -0.07 0.00 22 1 0.13 -0.12 -0.00 -0.03 -0.20 -0.01 0.07 0.18 -0.00 23 1 0.13 -0.12 0.00 -0.03 -0.20 0.01 0.07 0.18 0.00 28 29 30 A" A" A" Frequencies -- 964.0128 977.5307 1004.9289 Red. masses -- 1.4073 1.4292 1.3206 Frc consts -- 0.7706 0.8046 0.7858 IR Inten -- 0.6904 6.5133 0.2525 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 2 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 4 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 6 8 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 7 6 0.00 -0.00 -0.05 -0.00 0.00 -0.03 0.00 -0.00 0.01 8 6 0.00 -0.00 0.07 -0.00 0.00 0.04 -0.00 0.00 -0.01 9 6 -0.00 0.00 -0.07 0.00 -0.00 -0.15 0.00 0.00 -0.01 10 6 0.00 0.00 -0.01 -0.00 -0.00 0.08 -0.00 -0.00 -0.01 11 6 0.00 -0.00 0.11 -0.00 0.00 -0.05 -0.00 0.00 0.08 12 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 13 6 0.00 0.00 -0.11 -0.00 -0.00 0.05 -0.00 -0.00 0.08 14 1 0.00 -0.00 0.64 -0.00 0.00 -0.30 -0.00 -0.00 -0.50 15 1 -0.00 0.00 0.00 0.00 -0.00 -0.02 0.00 0.00 0.68 16 1 0.00 -0.00 -0.62 -0.00 0.00 0.32 -0.00 0.00 -0.50 17 7 0.00 -0.00 0.00 -0.00 0.00 -0.04 -0.00 0.00 0.01 18 8 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 19 8 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 20 1 -0.00 -0.00 0.41 0.00 -0.00 0.88 0.00 0.00 0.04 21 8 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 22 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 23 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 31 32 33 A' A' A' Frequencies -- 1020.6400 1053.0070 1107.5055 Red. masses -- 6.2879 3.0163 1.6250 Frc consts -- 3.8592 1.9705 1.1743 IR Inten -- 1.2861 53.5853 21.8252 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.00 -0.10 0.29 -0.00 0.03 -0.02 -0.00 2 6 -0.00 -0.00 -0.00 -0.03 -0.19 0.00 -0.01 0.01 0.00 3 1 0.01 0.01 0.00 -0.20 -0.40 -0.00 0.03 0.05 -0.00 4 1 0.00 -0.01 -0.00 -0.14 -0.13 0.05 0.02 -0.03 -0.01 5 1 0.00 -0.01 0.00 -0.14 -0.13 -0.05 0.02 -0.03 0.01 6 8 -0.00 0.02 -0.00 0.14 -0.06 -0.00 -0.02 0.04 0.00 7 6 0.01 -0.02 0.00 0.03 -0.08 0.00 -0.01 0.01 -0.00 8 6 0.02 -0.02 -0.00 0.05 -0.03 0.00 0.07 -0.02 -0.00 9 6 -0.36 -0.18 -0.00 -0.01 0.05 0.00 -0.06 0.02 0.00 10 6 0.01 0.05 0.00 -0.01 0.04 -0.00 -0.02 -0.15 -0.00 11 6 0.32 -0.22 0.00 0.03 -0.01 0.00 0.06 0.02 -0.00 12 6 -0.04 -0.03 -0.00 -0.03 0.00 -0.00 -0.03 0.02 -0.00 13 6 0.05 0.39 0.00 -0.01 -0.02 -0.00 0.02 -0.07 -0.00 14 1 0.08 0.41 -0.00 -0.05 -0.02 0.00 0.06 -0.08 0.00 15 1 -0.02 -0.05 0.00 -0.09 0.12 -0.00 -0.14 0.23 0.00 16 1 0.35 -0.20 -0.00 0.03 -0.02 -0.00 0.34 0.40 0.00 17 7 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.03 0.00 18 8 -0.02 0.00 0.00 -0.01 -0.00 0.00 0.04 0.01 -0.00 19 8 0.02 0.00 0.00 0.01 -0.01 0.00 -0.04 0.01 -0.00 20 1 -0.37 -0.20 0.00 -0.11 0.27 -0.00 -0.37 0.66 0.00 21 8 -0.01 -0.01 -0.00 -0.02 0.00 -0.00 -0.03 -0.01 0.00 22 1 0.01 -0.00 0.00 -0.09 0.46 -0.04 0.03 -0.05 0.01 23 1 0.01 -0.00 -0.00 -0.09 0.46 0.04 0.03 -0.05 -0.01 34 35 36 A' A' A' Frequencies -- 1118.2859 1145.7488 1169.0455 Red. masses -- 1.6522 2.2139 5.6015 Frc consts -- 1.2174 1.7124 4.5104 IR Inten -- 7.6326 39.7191 217.7002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.21 0.09 0.00 0.01 -0.12 0.00 2 6 -0.00 -0.00 -0.00 -0.18 -0.04 -0.00 0.07 0.02 -0.00 3 1 -0.00 -0.01 0.00 0.22 0.45 0.00 -0.07 -0.15 0.00 4 1 -0.00 -0.00 0.00 0.10 -0.51 -0.07 0.00 0.19 0.01 5 1 -0.00 -0.00 -0.00 0.10 -0.51 0.07 0.00 0.19 -0.01 6 8 0.01 -0.02 -0.00 -0.10 -0.00 -0.00 -0.03 0.27 -0.00 7 6 -0.00 0.01 0.00 0.01 -0.03 -0.00 0.03 -0.20 -0.00 8 6 0.00 0.02 0.00 0.04 -0.02 -0.00 0.26 -0.18 -0.00 9 6 -0.06 -0.05 -0.00 0.01 0.00 -0.00 0.04 0.02 -0.00 10 6 0.03 0.08 0.00 0.00 0.06 0.00 0.03 0.29 0.00 11 6 -0.02 0.12 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 12 6 -0.11 -0.07 0.00 -0.02 -0.01 0.00 -0.18 -0.03 0.00 13 6 0.10 -0.05 0.00 -0.00 -0.01 0.00 0.04 -0.05 0.00 14 1 0.64 -0.09 -0.00 -0.06 -0.01 -0.00 -0.07 -0.06 -0.00 15 1 -0.06 -0.20 -0.00 -0.04 0.01 0.00 -0.35 0.30 0.00 16 1 0.28 0.54 0.00 -0.06 -0.07 0.00 -0.30 -0.38 0.00 17 7 0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.01 -0.04 0.00 18 8 -0.03 -0.01 0.00 -0.01 -0.00 -0.00 -0.06 -0.02 -0.00 19 8 0.01 -0.01 0.00 0.01 -0.01 -0.00 0.05 -0.03 -0.00 20 1 0.07 -0.33 0.00 0.03 -0.04 0.00 -0.04 0.22 0.00 21 8 -0.00 -0.00 -0.00 0.02 0.02 0.00 -0.12 -0.02 -0.00 22 1 -0.01 0.02 -0.00 0.18 0.10 0.02 -0.07 -0.05 0.01 23 1 -0.01 0.02 0.00 0.18 0.10 -0.02 -0.07 -0.05 -0.01 37 38 39 A" A' A' Frequencies -- 1192.0130 1199.5861 1298.1717 Red. masses -- 1.5350 1.1742 2.9070 Frc consts -- 1.2851 0.9956 2.8864 IR Inten -- 4.3700 1.4189 500.1345 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.17 -0.00 0.01 -0.00 -0.02 0.05 -0.00 2 6 -0.00 -0.00 -0.12 -0.00 -0.00 0.00 0.01 -0.00 0.00 3 1 0.00 0.00 0.23 0.00 0.01 -0.00 -0.01 -0.03 -0.00 4 1 -0.20 -0.34 0.11 0.00 -0.01 -0.00 -0.03 -0.00 0.02 5 1 0.20 0.34 0.11 0.00 -0.01 0.00 -0.03 -0.00 -0.02 6 8 0.00 -0.00 -0.05 0.00 -0.02 0.00 0.00 -0.12 -0.00 7 6 -0.00 0.00 0.01 -0.00 0.01 -0.00 -0.10 0.28 0.00 8 6 0.00 0.00 0.00 -0.02 0.02 -0.00 0.09 -0.10 0.00 9 6 0.00 -0.00 -0.00 0.00 -0.03 -0.00 0.03 -0.10 -0.00 10 6 0.00 -0.00 -0.00 -0.00 -0.05 0.00 0.10 0.08 0.00 11 6 -0.00 -0.00 -0.00 -0.02 -0.03 -0.00 0.00 0.06 0.00 12 6 0.00 0.00 0.00 -0.02 0.07 0.00 -0.07 -0.02 0.00 13 6 0.00 -0.00 -0.00 0.05 -0.01 0.00 -0.00 0.01 0.00 14 1 0.00 -0.00 -0.01 0.55 -0.04 -0.00 0.08 0.00 -0.00 15 1 -0.00 0.00 0.00 -0.29 0.64 -0.00 0.02 -0.23 -0.00 16 1 -0.00 -0.00 -0.00 -0.24 -0.33 0.00 -0.32 -0.37 -0.00 17 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 18 8 0.00 0.00 -0.00 0.01 0.01 0.00 -0.03 -0.02 0.00 19 8 -0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 20 1 -0.00 0.00 0.00 0.05 -0.13 0.00 -0.27 0.55 0.00 21 8 0.00 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.03 -0.00 22 1 0.51 -0.09 -0.14 -0.00 0.01 0.00 0.12 -0.25 -0.00 23 1 -0.51 0.09 -0.14 -0.00 0.01 -0.00 0.12 -0.25 0.00 40 41 42 A" A' A' Frequencies -- 1307.4768 1316.5999 1378.2630 Red. masses -- 1.1021 1.6546 8.0108 Frc consts -- 1.1101 1.6899 8.9658 IR Inten -- 0.7189 129.6024 2.7858 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.02 0.01 -0.03 -0.00 0.00 0.03 -0.00 2 6 0.00 0.00 -0.08 -0.01 0.00 0.00 0.01 0.00 -0.00 3 1 -0.00 -0.00 0.10 0.01 0.03 -0.00 -0.02 -0.04 0.00 4 1 -0.12 -0.21 0.05 0.02 -0.01 -0.02 -0.01 -0.03 0.02 5 1 0.12 0.21 0.05 0.02 -0.01 0.02 -0.01 -0.03 -0.02 6 8 -0.00 -0.00 0.03 -0.01 0.05 -0.00 -0.02 -0.01 0.00 7 6 -0.00 0.00 0.00 0.04 -0.11 -0.00 -0.02 0.05 0.00 8 6 -0.00 -0.00 -0.00 -0.16 -0.04 0.00 -0.19 -0.31 -0.00 9 6 0.00 -0.00 0.00 0.02 -0.02 0.00 -0.11 0.30 -0.00 10 6 0.00 0.00 0.00 0.08 -0.01 0.00 0.27 -0.01 0.00 11 6 0.00 0.00 -0.00 0.01 0.04 -0.00 -0.17 -0.29 -0.00 12 6 -0.00 -0.00 -0.00 0.02 0.02 -0.00 -0.13 0.29 0.00 13 6 -0.00 0.00 0.00 -0.04 0.03 -0.00 0.32 -0.02 0.00 14 1 0.00 -0.00 0.00 0.56 -0.01 0.00 -0.28 0.02 -0.00 15 1 0.00 -0.00 -0.00 0.22 -0.40 0.00 0.10 -0.19 -0.00 16 1 -0.00 -0.00 0.00 -0.18 -0.21 0.00 0.26 0.30 0.00 17 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 0.01 -0.00 18 8 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.03 -0.03 0.00 19 8 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.01 0.00 20 1 -0.00 0.00 -0.00 -0.22 0.49 0.00 0.11 -0.16 0.00 21 8 0.00 -0.00 0.00 0.02 0.02 0.00 0.04 -0.00 -0.00 22 1 -0.23 0.61 0.01 -0.06 0.14 -0.00 0.05 -0.13 0.01 23 1 0.23 -0.61 0.01 -0.06 0.14 0.00 0.05 -0.13 -0.01 43 44 45 A' A' A' Frequencies -- 1400.0859 1416.5800 1451.5241 Red. masses -- 14.1402 1.3541 1.3729 Frc consts -- 16.3311 1.6009 1.7043 IR Inten -- 251.8944 5.0496 9.9858 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.01 -0.12 -0.00 -0.01 -0.09 -0.00 2 6 -0.01 -0.00 0.00 -0.05 -0.05 -0.00 0.02 0.14 -0.00 3 1 0.02 0.03 -0.00 0.24 0.32 0.00 -0.38 -0.37 0.00 4 1 0.01 0.02 -0.01 0.07 0.25 -0.14 0.07 -0.48 0.10 5 1 0.01 0.02 0.01 0.07 0.25 0.14 0.07 -0.48 -0.10 6 8 -0.00 0.02 -0.00 0.03 -0.02 0.00 0.02 -0.01 0.00 7 6 -0.00 -0.03 -0.00 -0.04 0.07 0.00 -0.02 0.03 0.00 8 6 -0.01 -0.01 -0.00 0.02 -0.01 0.00 0.01 0.00 0.00 9 6 0.01 0.03 0.00 -0.01 -0.01 -0.00 -0.01 -0.01 0.00 10 6 -0.05 -0.16 -0.00 0.02 0.01 -0.00 0.01 0.00 -0.00 11 6 0.01 0.02 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 12 6 0.02 -0.01 -0.00 -0.02 0.00 0.00 -0.01 -0.00 0.00 13 6 -0.01 0.02 -0.00 0.02 -0.01 -0.00 0.01 -0.00 -0.00 14 1 0.08 0.01 0.00 -0.11 0.00 -0.00 -0.07 0.00 -0.00 15 1 -0.03 0.11 0.00 -0.03 0.02 -0.00 -0.02 0.01 -0.00 16 1 -0.01 -0.01 0.00 -0.02 -0.01 -0.00 -0.02 -0.02 -0.00 17 7 0.05 0.72 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 18 8 -0.37 -0.24 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 19 8 0.34 -0.31 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 20 1 0.06 -0.08 0.00 -0.01 0.01 -0.00 -0.01 0.00 -0.00 21 8 0.01 0.01 0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 22 1 -0.02 0.08 -0.01 -0.13 0.54 -0.08 -0.09 0.30 -0.05 23 1 -0.02 0.08 0.01 -0.13 0.54 0.08 -0.09 0.30 0.05 46 47 48 A' A" A' Frequencies -- 1479.1784 1517.0034 1523.6269 Red. masses -- 3.1332 1.0399 2.4606 Frc consts -- 4.0390 1.4100 3.3654 IR Inten -- 26.7590 6.0703 0.8174 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 2 6 0.00 -0.01 0.00 -0.00 -0.00 -0.05 -0.00 0.00 0.00 3 1 0.01 0.01 -0.00 -0.00 -0.00 0.71 -0.01 -0.01 -0.00 4 1 -0.02 0.02 0.01 -0.26 0.42 0.05 0.03 -0.00 -0.02 5 1 -0.02 0.02 -0.01 0.26 -0.42 0.05 0.03 -0.00 0.02 6 8 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 7 6 0.04 -0.07 0.00 0.00 0.00 0.00 -0.01 0.04 -0.00 8 6 0.05 0.22 0.00 0.00 -0.00 -0.00 0.14 -0.06 -0.00 9 6 -0.15 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.11 0.00 10 6 0.19 -0.14 -0.00 -0.00 -0.00 0.00 -0.13 -0.07 -0.00 11 6 0.04 0.12 0.00 0.00 -0.00 -0.00 0.12 -0.02 -0.00 12 6 -0.12 0.03 0.00 -0.00 0.00 -0.00 -0.06 0.18 -0.00 13 6 0.09 -0.10 -0.00 -0.00 -0.00 0.00 -0.11 -0.07 -0.00 14 1 -0.47 -0.08 0.00 0.00 -0.00 -0.00 0.45 -0.13 0.00 15 1 0.01 -0.31 -0.00 0.00 -0.00 -0.00 0.30 -0.57 0.00 16 1 -0.41 -0.50 -0.00 0.00 -0.00 0.00 -0.01 -0.24 0.00 17 7 0.03 0.01 -0.00 -0.00 -0.00 0.00 -0.03 -0.00 0.00 18 8 -0.02 -0.01 0.00 0.00 0.00 0.00 0.03 0.02 -0.00 19 8 -0.03 0.03 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 20 1 -0.08 -0.21 -0.00 0.00 -0.00 -0.00 0.21 -0.35 0.00 21 8 -0.02 0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.00 22 1 -0.01 -0.06 0.03 -0.03 -0.03 0.00 0.05 0.04 -0.05 23 1 -0.01 -0.06 -0.03 0.03 0.03 0.00 0.05 0.04 0.05 49 50 51 A' A' A' Frequencies -- 1526.5764 1545.5466 1627.8453 Red. masses -- 1.0516 1.0877 8.2117 Frc consts -- 1.4439 1.5308 12.8206 IR Inten -- 2.5337 4.9710 115.6584 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.00 -0.07 -0.00 -0.00 -0.00 -0.00 -0.00 2 6 -0.05 -0.00 0.00 -0.03 0.00 -0.00 0.00 0.00 -0.00 3 1 -0.18 -0.19 -0.00 -0.14 -0.15 -0.00 0.00 0.00 0.00 4 1 0.43 0.06 -0.33 0.29 0.06 -0.23 -0.00 -0.00 0.00 5 1 0.43 0.06 0.33 0.29 0.06 0.23 -0.00 -0.00 -0.00 6 8 0.01 -0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 7 6 -0.00 0.01 0.00 0.01 -0.02 -0.00 0.02 0.01 0.00 8 6 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.22 0.12 0.00 9 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.09 -0.02 -0.00 10 6 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.19 0.06 -0.00 11 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.19 -0.22 0.00 12 6 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.13 0.09 0.00 13 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.31 -0.03 -0.00 14 1 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.47 -0.10 -0.00 15 1 0.00 -0.00 -0.00 -0.01 0.02 0.00 0.19 0.02 -0.00 16 1 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.20 0.31 -0.00 17 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.43 -0.02 -0.00 18 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.20 -0.09 0.00 19 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.16 0.10 0.00 20 1 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.08 -0.05 -0.00 21 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.03 -0.01 -0.00 22 1 -0.30 -0.11 0.24 0.46 0.03 -0.35 -0.01 0.01 0.00 23 1 -0.30 -0.11 -0.24 0.46 0.03 0.35 -0.01 0.01 -0.00 52 53 54 A' A' A' Frequencies -- 1641.7721 1679.4665 1805.7725 Red. masses -- 6.9659 8.2937 12.4029 Frc consts -- 11.0624 13.7828 23.8287 IR Inten -- 13.5774 77.8533 205.2766 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.03 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.00 0.00 3 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.03 0.06 -0.00 4 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.03 0.01 5 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.01 6 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.05 -0.04 -0.00 7 6 -0.06 0.03 -0.00 -0.01 -0.02 0.00 0.75 0.31 -0.00 8 6 -0.03 -0.30 -0.00 -0.18 0.04 0.00 -0.11 -0.04 0.00 9 6 -0.08 0.33 0.00 0.21 -0.17 -0.00 0.02 0.03 0.00 10 6 -0.03 -0.17 -0.00 -0.37 0.07 0.00 -0.01 -0.02 -0.00 11 6 0.12 0.28 0.00 0.18 -0.00 -0.00 0.01 0.02 0.00 12 6 0.05 -0.29 -0.00 -0.18 0.15 0.00 0.01 -0.03 -0.00 13 6 -0.02 0.14 -0.00 0.29 -0.07 0.00 0.01 0.03 -0.00 14 1 0.06 0.15 0.00 -0.38 -0.02 -0.00 -0.02 0.04 0.00 15 1 -0.21 0.25 0.00 0.02 -0.30 -0.00 -0.02 0.03 -0.00 16 1 -0.30 -0.27 -0.00 0.07 -0.20 0.00 -0.02 -0.02 -0.00 17 7 0.23 -0.05 0.00 0.38 -0.02 -0.00 0.02 0.00 -0.00 18 8 -0.08 -0.03 -0.00 -0.15 -0.05 0.00 -0.01 -0.00 0.00 19 8 -0.11 0.07 -0.00 -0.13 0.06 0.00 -0.01 0.00 0.00 20 1 0.25 -0.34 -0.00 0.01 0.31 0.00 0.06 -0.03 -0.00 21 8 0.04 0.01 0.00 0.02 0.01 -0.00 -0.47 -0.20 0.00 22 1 -0.01 -0.00 0.00 0.01 -0.01 -0.00 -0.05 0.13 0.04 23 1 -0.01 -0.00 -0.00 0.01 -0.01 0.00 -0.05 0.13 -0.04 55 56 57 A' A' A" Frequencies -- 3062.1830 3077.3055 3115.6183 Red. masses -- 1.0354 1.0582 1.1079 Frc consts -- 5.7202 5.9042 6.3364 IR Inten -- 15.4000 15.0286 3.2162 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.06 -0.03 -0.00 0.00 0.00 -0.08 2 6 -0.01 -0.05 0.00 0.01 -0.00 0.00 0.00 -0.00 0.05 3 1 -0.46 0.36 0.00 -0.08 0.06 0.00 -0.00 0.00 0.01 4 1 0.31 0.10 0.47 -0.02 -0.01 -0.03 -0.20 -0.06 -0.29 5 1 0.31 0.10 -0.47 -0.02 -0.01 0.03 0.20 0.06 -0.29 6 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 7 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 8 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 9 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 10 6 -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 0.00 -0.00 -0.00 0.00 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 1 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 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 17 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 18 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 19 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 20 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 21 8 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 22 1 -0.00 -0.00 -0.01 0.37 0.15 0.58 0.33 0.14 0.49 23 1 -0.00 -0.00 0.01 0.37 0.15 -0.58 -0.33 -0.14 0.49 58 59 60 A' A" A' Frequencies -- 3133.8252 3142.6491 3209.6513 Red. masses -- 1.1018 1.1058 1.0897 Frc consts -- 6.3754 6.4348 6.6141 IR Inten -- 23.8030 38.6479 7.6716 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.05 0.00 -0.00 0.00 2 6 -0.09 0.03 0.00 -0.00 0.00 -0.08 -0.00 -0.00 -0.00 3 1 0.62 -0.50 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 4 1 0.21 0.08 0.34 0.34 0.12 0.49 0.00 0.00 0.00 5 1 0.21 0.08 -0.34 -0.34 -0.12 0.49 0.00 0.00 -0.00 6 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 7 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 8 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 10 6 -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 0.01 -0.00 0.00 12 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.08 -0.04 0.00 13 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.02 0.00 14 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.23 -0.00 15 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.87 0.41 0.00 16 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.12 0.08 0.00 17 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 18 8 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 19 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 20 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 21 8 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 22 1 0.04 0.02 0.07 0.19 0.08 0.28 -0.00 0.00 -0.00 23 1 0.04 0.02 -0.07 -0.19 -0.08 0.28 -0.00 0.00 0.00 61 62 63 A' A' A' Frequencies -- 3239.4623 3252.9091 3262.2329 Red. masses -- 1.0925 1.0929 1.0911 Frc consts -- 6.7549 6.8134 6.8414 IR Inten -- 1.7409 1.9593 9.3493 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 3 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 4 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 6 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 8 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 9 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.08 -0.04 0.00 10 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 11 6 0.01 -0.00 -0.00 -0.07 0.05 -0.00 -0.00 0.00 -0.00 12 6 -0.02 -0.01 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 13 6 -0.01 -0.08 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 14 1 0.08 0.96 0.00 0.00 0.06 -0.00 0.00 -0.00 0.00 15 1 0.20 0.09 0.00 0.14 0.07 -0.00 -0.01 -0.00 0.00 16 1 -0.08 0.06 0.00 0.79 -0.58 -0.00 0.01 -0.01 0.00 17 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 18 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 20 1 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.90 0.43 0.00 21 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 7 and mass 14.00307 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 195.05316 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 993.552310 5646.403569 6617.365085 X -0.422375 0.906421 0.000000 Y 0.906421 0.422375 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08718 0.01534 0.01309 Rotational constants (GHZ): 1.81645 0.31963 0.27273 Zero-point vibrational energy 459418.3 (Joules/Mol) 109.80362 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.57 73.76 100.83 131.64 149.11 (Kelvin) 245.49 263.50 289.76 388.08 426.71 442.85 556.66 576.92 628.09 696.72 723.32 797.89 959.96 974.23 1049.19 1050.72 1117.40 1177.52 1202.86 1221.71 1275.12 1345.15 1387.00 1406.45 1445.87 1468.47 1515.04 1593.45 1608.96 1648.48 1682.00 1715.04 1725.94 1867.78 1881.17 1894.29 1983.01 2014.41 2038.14 2088.42 2128.21 2182.63 2192.16 2196.40 2223.70 2342.11 2362.14 2416.38 2598.10 4405.80 4427.56 4482.68 4508.88 4521.57 4617.97 4660.86 4680.21 4693.63 Zero-point correction= 0.174983 (Hartree/Particle) Thermal correction to Energy= 0.187647 Thermal correction to Enthalpy= 0.188591 Thermal correction to Gibbs Free Energy= 0.134054 Sum of electronic and zero-point Energies= -703.772118 Sum of electronic and thermal Energies= -703.759454 Sum of electronic and thermal Enthalpies= -703.758510 Sum of electronic and thermal Free Energies= -703.813047 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 117.750 45.865 114.782 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.709 Rotational 0.889 2.981 31.985 Vibrational 115.973 39.903 41.087 Vibration 1 0.593 1.984 5.952 Vibration 2 0.596 1.977 4.768 Vibration 3 0.598 1.968 4.151 Vibration 4 0.602 1.955 3.628 Vibration 5 0.605 1.946 3.385 Vibration 6 0.626 1.879 2.429 Vibration 7 0.631 1.863 2.296 Vibration 8 0.638 1.838 2.120 Vibration 9 0.674 1.729 1.598 Vibration 10 0.690 1.680 1.436 Vibration 11 0.698 1.659 1.374 Vibration 12 0.755 1.498 1.012 Vibration 13 0.767 1.468 0.959 Vibration 14 0.797 1.391 0.838 Vibration 15 0.840 1.285 0.699 Vibration 16 0.858 1.244 0.651 Vibration 17 0.910 1.130 0.535 Q Log10(Q) Ln(Q) Total Bot 0.218437D-61 -61.660674 -141.978950 Total V=0 0.669793D+19 18.825940 43.348330 Vib (Bot) 0.935347D-76 -76.029027 -175.063305 Vib (Bot) 1 0.734318D+01 0.865884 1.993771 Vib (Bot) 2 0.403173D+01 0.605492 1.394197 Vib (Bot) 3 0.294279D+01 0.468759 1.079357 Vib (Bot) 4 0.224654D+01 0.351513 0.809389 Vib (Bot) 5 0.197883D+01 0.296407 0.682503 Vib (Bot) 6 0.118088D+01 0.072207 0.166262 Vib (Bot) 7 0.109549D+01 0.039607 0.091200 Vib (Bot) 8 0.989563D+00 -0.004557 -0.010492 Vib (Bot) 9 0.716607D+00 -0.144719 -0.333227 Vib (Bot) 10 0.642459D+00 -0.192155 -0.442453 Vib (Bot) 11 0.615132D+00 -0.211032 -0.485918 Vib (Bot) 12 0.465052D+00 -0.332499 -0.765607 Vib (Bot) 13 0.444183D+00 -0.352438 -0.811518 Vib (Bot) 14 0.397087D+00 -0.401114 -0.923600 Vib (Bot) 15 0.344119D+00 -0.463292 -1.066769 Vib (Bot) 16 0.326123D+00 -0.486618 -1.120480 Vib (Bot) 17 0.281746D+00 -0.550142 -1.266748 Vib (V=0) 0.286806D+05 4.457588 10.263975 Vib (V=0) 1 0.786018D+01 0.895432 2.061809 Vib (V=0) 2 0.456262D+01 0.659214 1.517897 Vib (V=0) 3 0.348496D+01 0.542198 1.248457 Vib (V=0) 4 0.280150D+01 0.447391 1.030157 Vib (V=0) 5 0.254102D+01 0.405007 0.932564 Vib (V=0) 6 0.178237D+01 0.250999 0.577946 Vib (V=0) 7 0.170420D+01 0.231520 0.533095 Vib (V=0) 8 0.160871D+01 0.206477 0.475432 Vib (V=0) 9 0.137380D+01 0.137923 0.317580 Vib (V=0) 10 0.131410D+01 0.118627 0.273149 Vib (V=0) 11 0.129271D+01 0.111501 0.256740 Vib (V=0) 12 0.118284D+01 0.072927 0.167920 Vib (V=0) 13 0.116880D+01 0.067742 0.155981 Vib (V=0) 14 0.113850D+01 0.056332 0.129709 Vib (V=0) 15 0.110697D+01 0.044137 0.101630 Vib (V=0) 16 0.109696D+01 0.040189 0.092539 Vib (V=0) 17 0.107392D+01 0.030971 0.071313 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.107074D+09 8.029683 18.489029 Rotational 0.218107D+07 6.338669 14.595326 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000283369 -0.000000000 0.000050601 2 6 -0.000046529 0.000000000 0.000025794 3 1 -0.000008689 0.000000000 -0.000013396 4 1 0.000001379 0.000000320 0.000009298 5 1 0.000001379 -0.000000320 0.000009298 6 8 -0.000047651 -0.000000000 0.000238662 7 6 -0.000061688 0.000000000 0.000060541 8 6 -0.000053261 0.000000000 -0.000132141 9 6 -0.000090439 0.000000000 -0.000095133 10 6 0.000066517 -0.000000000 0.000047905 11 6 -0.000021750 0.000000000 -0.000012233 12 6 -0.000063754 0.000000000 -0.000020437 13 6 0.000044559 -0.000000000 -0.000012214 14 1 -0.000001870 0.000000000 -0.000007302 15 1 0.000006099 -0.000000000 -0.000000502 16 1 0.000010245 -0.000000000 0.000005821 17 7 -0.000123254 0.000000000 -0.000124037 18 8 0.000006930 -0.000000000 0.000131213 19 8 0.000138458 -0.000000000 0.000102034 20 1 0.000025490 -0.000000000 -0.000004844 21 8 0.000080712 -0.000000000 -0.000246287 22 1 -0.000073126 0.000017579 -0.000006321 23 1 -0.000073126 -0.000017579 -0.000006321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283369 RMS 0.000072352 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000309950 RMS 0.000057697 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 --- 0.00220 0.00273 0.00335 0.00416 0.01665 Eigenvalues --- 0.01795 0.01838 0.02010 0.02111 0.02169 Eigenvalues --- 0.02445 0.02639 0.02796 0.02847 0.04530 Eigenvalues --- 0.04682 0.04837 0.06223 0.06565 0.09688 Eigenvalues --- 0.10748 0.11126 0.11287 0.11788 0.12184 Eigenvalues --- 0.12557 0.12949 0.13740 0.16981 0.17405 Eigenvalues --- 0.18670 0.19403 0.20343 0.22837 0.22905 Eigenvalues --- 0.23317 0.24276 0.24592 0.26506 0.29350 Eigenvalues --- 0.30869 0.33307 0.33662 0.34157 0.34210 Eigenvalues --- 0.34520 0.34919 0.35727 0.36355 0.36613 Eigenvalues --- 0.36998 0.38075 0.38349 0.39746 0.43401 Eigenvalues --- 0.45145 0.46374 0.47323 0.47713 0.51761 Eigenvalues --- 0.61271 0.78051 0.86991 Angle between quadratic step and forces= 48.10 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028156 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 5.67D-08 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86562 0.00003 0.00000 0.00005 0.00005 2.86567 R2 2.73711 0.00010 0.00000 0.00061 0.00061 2.73772 R3 2.06833 -0.00005 0.00000 -0.00017 -0.00017 2.06816 R4 2.06833 -0.00005 0.00000 -0.00017 -0.00017 2.06816 R5 2.06980 -0.00001 0.00000 -0.00002 -0.00002 2.06977 R6 2.06874 0.00000 0.00000 -0.00001 -0.00001 2.06873 R7 2.06874 0.00000 0.00000 -0.00001 -0.00001 2.06873 R8 2.54740 0.00031 0.00000 0.00049 0.00049 2.54789 R9 2.82625 0.00009 0.00000 0.00028 0.00028 2.82652 R10 2.29445 0.00022 0.00000 0.00023 0.00023 2.29468 R11 2.64207 -0.00002 0.00000 0.00000 0.00000 2.64207 R12 2.64942 -0.00000 0.00000 -0.00004 -0.00004 2.64938 R13 2.62582 -0.00010 0.00000 -0.00023 -0.00023 2.62559 R14 2.04594 0.00002 0.00000 0.00003 0.00003 2.04597 R15 2.63575 -0.00001 0.00000 0.00001 0.00001 2.63575 R16 2.78706 -0.00011 0.00000 -0.00014 -0.00014 2.78692 R17 2.63308 -0.00003 0.00000 -0.00008 -0.00008 2.63300 R18 2.04665 -0.00001 0.00000 -0.00004 -0.00004 2.04661 R19 2.63714 0.00004 0.00000 0.00013 0.00013 2.63727 R20 2.05157 -0.00000 0.00000 -0.00002 -0.00002 2.05155 R21 2.04842 -0.00001 0.00000 -0.00001 -0.00001 2.04841 R22 2.32268 -0.00008 0.00000 -0.00007 -0.00007 2.32261 R23 2.32599 -0.00016 0.00000 -0.00025 -0.00025 2.32574 A1 1.87641 -0.00002 0.00000 -0.00032 -0.00032 1.87609 A2 1.95870 0.00003 0.00000 0.00033 0.00033 1.95903 A3 1.95870 0.00003 0.00000 0.00033 0.00033 1.95903 A4 1.89510 -0.00003 0.00000 -0.00047 -0.00047 1.89464 A5 1.89510 -0.00003 0.00000 -0.00047 -0.00047 1.89464 A6 1.87821 0.00001 0.00000 0.00054 0.00054 1.87874 A7 1.91446 -0.00002 0.00000 -0.00009 -0.00009 1.91437 A8 1.93751 0.00001 0.00000 0.00004 0.00004 1.93755 A9 1.93751 0.00001 0.00000 0.00004 0.00004 1.93755 A10 1.88998 0.00000 0.00000 -0.00001 -0.00001 1.88997 A11 1.88998 0.00000 0.00000 -0.00001 -0.00001 1.88997 A12 1.89308 -0.00001 0.00000 0.00003 0.00003 1.89312 A13 2.02161 0.00008 0.00000 0.00004 0.00004 2.02165 A14 1.95898 0.00006 0.00000 0.00029 0.00029 1.95927 A15 2.16106 0.00013 0.00000 0.00040 0.00040 2.16146 A16 2.16314 -0.00019 0.00000 -0.00068 -0.00068 2.16246 A17 2.05040 0.00002 0.00000 0.00013 0.00013 2.05053 A18 2.13931 -0.00001 0.00000 -0.00013 -0.00013 2.13918 A19 2.09348 -0.00001 0.00000 -0.00000 -0.00000 2.09347 A20 2.07119 -0.00003 0.00000 -0.00018 -0.00018 2.07100 A21 2.10111 0.00000 0.00000 -0.00004 -0.00004 2.10108 A22 2.11088 0.00003 0.00000 0.00022 0.00022 2.11110 A23 2.13373 0.00008 0.00000 0.00031 0.00031 2.13404 A24 2.07605 -0.00010 0.00000 -0.00030 -0.00030 2.07576 A25 2.07340 0.00002 0.00000 -0.00001 -0.00001 2.07339 A26 2.06939 -0.00003 0.00000 -0.00011 -0.00011 2.06929 A27 2.08515 0.00002 0.00000 0.00003 0.00003 2.08518 A28 2.12865 0.00001 0.00000 0.00008 0.00008 2.12872 A29 2.09978 -0.00003 0.00000 -0.00014 -0.00014 2.09965 A30 2.08903 0.00002 0.00000 0.00014 0.00014 2.08917 A31 2.09437 0.00001 0.00000 -0.00000 -0.00000 2.09437 A32 2.09880 0.00002 0.00000 0.00012 0.00012 2.09893 A33 2.08291 -0.00001 0.00000 -0.00006 -0.00006 2.08286 A34 2.10147 -0.00001 0.00000 -0.00007 -0.00007 2.10140 A35 2.05401 -0.00012 0.00000 -0.00033 -0.00033 2.05368 A36 2.05054 -0.00001 0.00000 0.00001 0.00001 2.05056 A37 2.17863 0.00013 0.00000 0.00032 0.00032 2.17895 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05357 -0.00000 0.00000 -0.00005 -0.00005 -1.05362 D3 1.05357 0.00000 0.00000 0.00005 0.00005 1.05362 D4 1.05886 0.00003 0.00000 0.00059 0.00059 1.05945 D5 -3.13629 0.00002 0.00000 0.00054 0.00054 -3.13576 D6 -1.02916 0.00003 0.00000 0.00064 0.00064 -1.02852 D7 -1.05886 -0.00003 0.00000 -0.00059 -0.00059 -1.05945 D8 1.02916 -0.00003 0.00000 -0.00064 -0.00064 1.02852 D9 3.13629 -0.00002 0.00000 -0.00054 -0.00054 3.13576 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 -1.01867 0.00001 0.00000 -0.00006 -0.00006 -1.01873 D12 1.01867 -0.00001 0.00000 0.00006 0.00006 1.01873 D13 -3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D14 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D22 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D25 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 D26 -3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D27 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D32 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D35 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D37 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D38 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D39 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D40 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D41 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D42 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D44 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D45 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D46 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000310 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.001103 0.001800 YES RMS Displacement 0.000282 0.001200 YES Predicted change in Energy=-4.619599D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5164 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4484 -DE/DX = 0.0001 ! ! R3 R(1,22) 1.0945 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0945 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0953 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0947 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0947 -DE/DX = 0.0 ! ! R8 R(6,7) 1.348 -DE/DX = 0.0003 ! ! R9 R(7,8) 1.4956 -DE/DX = 0.0001 ! ! R10 R(7,21) 1.2142 -DE/DX = 0.0002 ! ! R11 R(8,9) 1.3981 -DE/DX = 0.0 ! ! R12 R(8,13) 1.402 -DE/DX = 0.0 ! ! R13 R(9,10) 1.3895 -DE/DX = -0.0001 ! ! R14 R(9,20) 1.0827 -DE/DX = 0.0 ! ! R15 R(10,11) 1.3948 -DE/DX = 0.0 ! ! R16 R(10,17) 1.4748 -DE/DX = -0.0001 ! ! R17 R(11,12) 1.3934 -DE/DX = 0.0 ! ! R18 R(11,16) 1.083 -DE/DX = 0.0 ! ! R19 R(12,13) 1.3955 -DE/DX = 0.0 ! ! R20 R(12,15) 1.0856 -DE/DX = 0.0 ! ! R21 R(13,14) 1.084 -DE/DX = 0.0 ! ! R22 R(17,18) 1.2291 -DE/DX = -0.0001 ! ! R23 R(17,19) 1.2309 -DE/DX = -0.0002 ! ! A1 A(2,1,6) 107.5105 -DE/DX = 0.0 ! ! A2 A(2,1,22) 112.225 -DE/DX = 0.0 ! ! A3 A(2,1,23) 112.225 -DE/DX = 0.0 ! ! A4 A(6,1,22) 108.5813 -DE/DX = 0.0 ! ! A5 A(6,1,23) 108.5813 -DE/DX = 0.0 ! ! A6 A(22,1,23) 107.6134 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.6906 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.0113 -DE/DX = 0.0 ! ! A9 A(1,2,5) 111.0113 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.288 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.288 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.4657 -DE/DX = 0.0 ! ! A13 A(1,6,7) 115.8296 -DE/DX = 0.0001 ! ! A14 A(6,7,8) 112.2415 -DE/DX = 0.0001 ! ! A15 A(6,7,21) 123.8196 -DE/DX = 0.0001 ! ! A16 A(8,7,21) 123.9388 -DE/DX = -0.0002 ! ! A17 A(7,8,9) 117.4794 -DE/DX = 0.0 ! ! A18 A(7,8,13) 122.5732 -DE/DX = 0.0 ! ! A19 A(9,8,13) 119.9474 -DE/DX = 0.0 ! ! A20 A(8,9,10) 118.6703 -DE/DX = 0.0 ! ! A21 A(8,9,20) 120.385 -DE/DX = 0.0 ! ! A22 A(10,9,20) 120.9447 -DE/DX = 0.0 ! ! A23 A(9,10,11) 122.2539 -DE/DX = 0.0001 ! ! A24 A(9,10,17) 118.9492 -DE/DX = -0.0001 ! ! A25 A(11,10,17) 118.7969 -DE/DX = 0.0 ! ! A26 A(10,11,12) 118.5674 -DE/DX = 0.0 ! ! A27 A(10,11,16) 119.4702 -DE/DX = 0.0 ! ! A28 A(12,11,16) 121.9624 -DE/DX = 0.0 ! ! A29 A(11,12,13) 120.3086 -DE/DX = 0.0 ! ! A30 A(11,12,15) 119.6927 -DE/DX = 0.0 ! ! A31 A(13,12,15) 119.9987 -DE/DX = 0.0 ! ! A32 A(8,13,12) 120.2525 -DE/DX = 0.0 ! ! A33 A(8,13,14) 119.3421 -DE/DX = 0.0 ! ! A34 A(12,13,14) 120.4054 -DE/DX = 0.0 ! ! A35 A(10,17,18) 117.6861 -DE/DX = -0.0001 ! ! A36 A(10,17,19) 117.4874 -DE/DX = 0.0 ! ! A37 A(18,17,19) 124.8265 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.3649 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 60.3649 -DE/DX = 0.0 ! ! D4 D(22,1,2,3) 60.6684 -DE/DX = 0.0 ! ! D5 D(22,1,2,4) -179.6964 -DE/DX = 0.0 ! ! D6 D(22,1,2,5) -58.9667 -DE/DX = 0.0 ! ! D7 D(23,1,2,3) -60.6684 -DE/DX = 0.0 ! ! D8 D(23,1,2,4) 58.9667 -DE/DX = 0.0 ! ! D9 D(23,1,2,5) 179.6964 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) -180.0 -DE/DX = 0.0 ! ! D11 D(22,1,6,7) -58.3655 -DE/DX = 0.0 ! ! D12 D(23,1,6,7) 58.3655 -DE/DX = 0.0 ! ! D13 D(1,6,7,8) 180.0 -DE/DX = 0.0 ! ! D14 D(1,6,7,21) 0.0 -DE/DX = 0.0 ! ! D15 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D16 D(6,7,8,13) 0.0 -DE/DX = 0.0 ! ! D17 D(21,7,8,9) 0.0 -DE/DX = 0.0 ! ! D18 D(21,7,8,13) 180.0 -DE/DX = 0.0 ! ! D19 D(7,8,9,10) 180.0 -DE/DX = 0.0 ! ! D20 D(7,8,9,20) 0.0 -DE/DX = 0.0 ! ! D21 D(13,8,9,10) 0.0 -DE/DX = 0.0 ! ! D22 D(13,8,9,20) 180.0 -DE/DX = 0.0 ! ! D23 D(7,8,13,12) 180.0 -DE/DX = 0.0 ! ! D24 D(7,8,13,14) 0.0 -DE/DX = 0.0 ! ! D25 D(9,8,13,12) 0.0 -DE/DX = 0.0 ! ! D26 D(9,8,13,14) 180.0 -DE/DX = 0.0 ! ! D27 D(8,9,10,11) 0.0 -DE/DX = 0.0 ! ! D28 D(8,9,10,17) 180.0 -DE/DX = 0.0 ! ! D29 D(20,9,10,11) 180.0 -DE/DX = 0.0 ! ! D30 D(20,9,10,17) 0.0 -DE/DX = 0.0 ! ! D31 D(9,10,11,12) 0.0 -DE/DX = 0.0 ! ! D32 D(9,10,11,16) 180.0 -DE/DX = 0.0 ! ! D33 D(17,10,11,12) 180.0 -DE/DX = 0.0 ! ! D34 D(17,10,11,16) 0.0 -DE/DX = 0.0 ! ! D35 D(9,10,17,18) 0.0 -DE/DX = 0.0 ! ! D36 D(9,10,17,19) -180.0 -DE/DX = 0.0 ! ! D37 D(11,10,17,18) 180.0 -DE/DX = 0.0 ! ! D38 D(11,10,17,19) 0.0 -DE/DX = 0.0 ! ! D39 D(10,11,12,13) 0.0 -DE/DX = 0.0 ! ! D40 D(10,11,12,15) 180.0 -DE/DX = 0.0 ! ! D41 D(16,11,12,13) 180.0 -DE/DX = 0.0 ! ! D42 D(16,11,12,15) 0.0 -DE/DX = 0.0 ! ! D43 D(11,12,13,8) 0.0 -DE/DX = 0.0 ! ! D44 D(11,12,13,14) 180.0 -DE/DX = 0.0 ! ! D45 D(15,12,13,8) 180.0 -DE/DX = 0.0 ! ! D46 D(15,12,13,14) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.240093D+01 0.610256D+01 0.203559D+02 x 0.110920D-01 0.281931D-01 0.940421D-01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.240091D+01 0.610249D+01 0.203557D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.113368D+03 0.167994D+02 0.186919D+02 aniso 0.993374D+02 0.147203D+02 0.163785D+02 xx 0.143291D+03 0.212335D+02 0.236255D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.517696D+02 0.767146D+01 0.853565D+01 zx 0.210413D+02 0.311800D+01 0.346924D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.145044D+03 0.214933D+02 0.239146D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.27997072 -0.00000001 -0.31173856 6 -0.43106303 -0.00000001 2.54989609 1 1.47822211 -0.00000006 3.34907644 1 -1.42376816 1.67857307 3.24026654 1 -1.42376825 -1.67857303 3.24026654 8 -2.84319534 0.00000005 -1.27176416 6 -3.07835605 0.00000006 -3.80829121 6 -5.78190532 0.00000013 -4.63200147 6 -6.26495299 0.00000014 -7.22953503 6 -8.76032590 0.00000021 -8.04686905 6 -10.79089923 0.00000026 -6.36640976 6 -10.28654167 0.00000025 -3.78208722 6 -7.79708385 0.00000019 -2.91197242 1 -7.40131879 0.00000017 -0.90214921 1 -11.84106829 0.00000029 -2.44329404 1 -12.70263782 0.00000031 -7.09717210 7 -9.28321389 0.00000022 -10.78444105 8 -7.46545337 0.00000018 -12.23033252 8 -11.51140241 0.00000028 -11.45182436 1 -4.71897728 0.00000010 -8.56962601 8 -1.29817089 0.00000001 -5.25585385 1 0.69789726 -1.66920367 -1.04353381 1 0.69789735 1.66920360 -1.04353381 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.240093D+01 0.610256D+01 0.203559D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.240093D+01 0.610256D+01 0.203559D+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 0.113368D+03 0.167994D+02 0.186919D+02 aniso 0.993374D+02 0.147203D+02 0.163785D+02 xx 0.143097D+03 0.212047D+02 0.235935D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.517696D+02 0.767146D+01 0.853565D+01 zx 0.210323D+02 0.311667D+01 0.346776D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.145239D+03 0.215221D+02 0.239466D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C9H9N1O4\BESSELMAN\24-Dec-20 20\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C9H9O4N ethyl meta nitrobenzoate\\0,1\C,-0.1489146602,-0.0000000 06,-0.1642787265\C,-0.2218724692,-0.0000000133,1.3503863397\H,0.790420 7168,-0.0000000426,1.7686221504\H,-0.7454960238,0.8882626028,1.7181376 587\H,-0.7454960707,-0.8882626063,1.7181376478\O,-1.5076472532,0.00000 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IT IS WELL TO REMEMBER THAT MAN IS A PART OF NATURE AND THAT HIS WORKS, WHATEVER THEY MAY BE, ARE NO MORE "UNNATURAL" THAN THE FLIGHT OF AN EAGLE OR THE PASSAGE OF A TORNADO. -- CHARLES MCCARRY IN "THE GREAT SOUTHWEST" Job cpu time: 0 days 0 hours 27 minutes 46.8 seconds. Elapsed time: 0 days 0 hours 2 minutes 19.6 seconds. File lengths (MBytes): RWF= 140 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 06:05:56 2020.