Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556258/Gau-18453.inp" -scrdir="/scratch/webmo-13362/556258/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 18454. 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. -------------------------------------------- #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 para 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 N 11 B15 10 A14 9 D13 0 O 16 B16 11 A15 10 D14 0 O 16 B17 11 A16 10 D15 0 H 10 B18 11 A17 12 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 1.52 B16 1.258 B17 1.48 B18 1.09 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 0. D15 -180. D16 -180. 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(10,19) 1.09 estimate D2E/DX2 ! ! R17 R(11,12) 1.4245 estimate D2E/DX2 ! ! R18 R(11,16) 1.52 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(16,17) 1.258 estimate D2E/DX2 ! ! R23 R(16,18) 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(9,10,19) 120.0 estimate D2E/DX2 ! ! A25 A(11,10,19) 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(11,16,17) 120.0 estimate D2E/DX2 ! ! A36 A(11,16,18) 120.0 estimate D2E/DX2 ! ! A37 A(17,16,18) 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(8,9,10,19) 180.0 estimate D2E/DX2 ! ! D29 D(20,9,10,11) 180.0 estimate D2E/DX2 ! ! D30 D(20,9,10,19) 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(19,10,11,12) 180.0 estimate D2E/DX2 ! ! D34 D(19,10,11,16) 0.0 estimate D2E/DX2 ! ! D35 D(10,11,12,13) 0.0 estimate D2E/DX2 ! ! D36 D(10,11,12,15) 180.0 estimate D2E/DX2 ! ! D37 D(16,11,12,13) -180.0 estimate D2E/DX2 ! ! D38 D(16,11,12,15) 0.0 estimate D2E/DX2 ! ! D39 D(10,11,16,17) 0.0 estimate D2E/DX2 ! ! D40 D(10,11,16,18) 180.0 estimate D2E/DX2 ! ! D41 D(12,11,16,17) 180.0 estimate D2E/DX2 ! ! D42 D(12,11,16,18) 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 7 0 -7.259366 0.000000 -3.944412 17 8 0 -7.489240 0.000000 -5.181231 18 8 0 -8.384284 0.000000 -2.982663 19 1 0 -4.942738 0.000000 -5.435076 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 N 8.261766 9.098196 10.142532 8.971646 8.971646 17 O 9.106803 10.062985 11.078297 9.981956 9.981956 18 O 8.899017 9.526316 10.604607 9.306399 9.306399 19 H 7.346476 8.548821 9.460334 8.617397 8.617397 20 H 5.267541 6.654101 7.430413 6.876151 6.876151 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 N 6.784525 5.909000 4.369000 3.859238 2.550459 17 O 7.669411 6.628150 5.115362 4.288175 2.864881 18 O 7.399020 6.771411 5.267322 5.065422 3.893759 19 H 6.066750 4.750285 3.454536 2.184034 1.090000 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 N 1.520000 2.550459 3.859238 4.732519 2.754786 17 O 2.409382 3.685594 4.874885 5.831806 4.004851 18 O 2.598153 2.972639 4.397013 5.022304 2.587312 19 H 2.184034 3.454536 3.939000 5.029000 4.355242 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 N 0.000000 17 O 1.258000 0.000000 18 O 1.480000 2.373774 0.000000 19 H 2.754786 2.559123 4.225940 0.000000 20 H 4.732519 4.951792 6.032240 2.514500 0.000000 21 O 6.638967 7.175515 7.667177 4.976402 2.578783 22 H 8.604579 9.383674 9.318230 7.502585 5.313930 23 H 8.604579 9.383674 9.318230 7.502585 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 0.924059 4.312539 0.000000 2 6 0 2.375985 4.825873 0.000000 3 1 0 2.375985 5.915873 0.000000 4 1 0 2.889816 4.462539 0.889981 5 1 0 2.889816 4.462539 -0.889981 6 8 0 0.924059 2.812539 0.000000 7 6 0 -0.374979 2.062539 0.000000 8 6 0 -0.374979 0.522539 0.000000 9 6 0 -1.608632 -0.189711 -0.000000 10 6 0 -1.608632 -1.614211 -0.000000 11 6 0 -0.374979 -2.326461 -0.000000 12 6 0 0.858674 -1.614211 -0.000000 13 6 0 0.858674 -0.189711 0.000000 14 1 0 1.802642 0.355289 0.000000 15 1 0 1.802642 -2.159211 -0.000000 16 7 0 -0.374979 -3.846461 -0.000000 17 8 0 -1.464439 -4.475461 -0.000000 18 8 0 0.906738 -4.586461 -0.000000 19 1 0 -2.552600 -2.159211 -0.000000 20 1 0 -2.552600 0.355289 -0.000000 21 8 0 -1.479162 2.700039 0.000000 22 1 0 0.410228 4.675873 -0.889981 23 1 0 0.410228 4.675873 0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9525833 0.2565096 0.2273763 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 800.8178790611 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= 5.00D-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'. 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) = -703.862421898 A.U. after 21 cycles NFock= 21 Conv=0.36D-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 -- -19.22180 -19.19903 -19.18079 -19.16544 -14.57255 Alpha occ. eigenvalues -- -10.35566 -10.29324 -10.26319 -10.25824 -10.25031 Alpha occ. eigenvalues -- -10.24744 -10.24602 -10.24415 -10.19780 -1.16841 Alpha occ. eigenvalues -- -1.05894 -0.99702 -0.95732 -0.89576 -0.82209 Alpha occ. eigenvalues -- -0.78505 -0.77336 -0.73073 -0.65760 -0.64487 Alpha occ. eigenvalues -- -0.62294 -0.58412 -0.55531 -0.52733 -0.50905 Alpha occ. eigenvalues -- -0.49517 -0.48762 -0.48547 -0.47948 -0.46385 Alpha occ. eigenvalues -- -0.45953 -0.43070 -0.42800 -0.41344 -0.40037 Alpha occ. eigenvalues -- -0.39411 -0.38964 -0.37404 -0.35255 -0.31729 Alpha occ. eigenvalues -- -0.30446 -0.30173 -0.29227 -0.28863 -0.28514 Alpha occ. eigenvalues -- -0.27907 Alpha virt. eigenvalues -- -0.13435 -0.06947 -0.04915 0.01532 0.02525 Alpha virt. eigenvalues -- 0.05094 0.09181 0.09750 0.12081 0.12147 Alpha virt. eigenvalues -- 0.14093 0.14357 0.14597 0.15257 0.15795 Alpha virt. eigenvalues -- 0.16787 0.17200 0.17985 0.20982 0.22200 Alpha virt. eigenvalues -- 0.22425 0.24499 0.27209 0.30318 0.32251 Alpha virt. eigenvalues -- 0.34941 0.46284 0.46411 0.47784 0.47960 Alpha virt. eigenvalues -- 0.50615 0.51731 0.51967 0.52663 0.52825 Alpha virt. eigenvalues -- 0.53316 0.54454 0.54814 0.56051 0.56407 Alpha virt. eigenvalues -- 0.58117 0.59314 0.61059 0.61531 0.61737 Alpha virt. eigenvalues -- 0.64372 0.67749 0.69960 0.72273 0.74016 Alpha virt. eigenvalues -- 0.76338 0.77022 0.77870 0.78074 0.80706 Alpha virt. eigenvalues -- 0.80847 0.81741 0.83077 0.84739 0.87700 Alpha virt. eigenvalues -- 0.88711 0.89580 0.89963 0.92062 0.92388 Alpha virt. eigenvalues -- 0.92789 0.93932 0.95702 0.96251 0.96272 Alpha virt. eigenvalues -- 0.97957 0.98739 1.02051 1.04791 1.07282 Alpha virt. eigenvalues -- 1.07468 1.08224 1.11314 1.12997 1.18529 Alpha virt. eigenvalues -- 1.20157 1.20188 1.21497 1.26973 1.29648 Alpha virt. eigenvalues -- 1.29820 1.31528 1.35595 1.36792 1.38227 Alpha virt. eigenvalues -- 1.38547 1.39439 1.40118 1.42716 1.43403 Alpha virt. eigenvalues -- 1.45489 1.46112 1.49184 1.52003 1.55789 Alpha virt. eigenvalues -- 1.59678 1.63695 1.65133 1.70182 1.71581 Alpha virt. eigenvalues -- 1.72021 1.73258 1.73422 1.75239 1.76839 Alpha virt. eigenvalues -- 1.81389 1.82806 1.85119 1.86915 1.87058 Alpha virt. eigenvalues -- 1.88310 1.90666 1.91310 1.91769 1.93357 Alpha virt. eigenvalues -- 1.94980 1.96362 1.97741 2.01312 2.05383 Alpha virt. eigenvalues -- 2.05673 2.07267 2.07416 2.10801 2.11925 Alpha virt. eigenvalues -- 2.13684 2.14330 2.19934 2.22984 2.24368 Alpha virt. eigenvalues -- 2.26702 2.28769 2.30449 2.31485 2.36137 Alpha virt. eigenvalues -- 2.36338 2.37018 2.39153 2.48192 2.49609 Alpha virt. eigenvalues -- 2.53133 2.53787 2.58001 2.59215 2.59541 Alpha virt. eigenvalues -- 2.61252 2.68157 2.73009 2.77508 2.78454 Alpha virt. eigenvalues -- 2.84720 2.85896 2.88526 2.90335 2.95549 Alpha virt. eigenvalues -- 3.02312 3.10329 3.29780 3.53851 3.76246 Alpha virt. eigenvalues -- 3.85377 3.89627 3.99898 4.05206 4.06134 Alpha virt. eigenvalues -- 4.12965 4.19372 4.25939 4.29120 4.39182 Alpha virt. eigenvalues -- 4.42147 4.64907 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.809698 0.371720 -0.028514 -0.030958 -0.030958 0.187897 2 C 0.371720 5.088268 0.368231 0.373802 0.373802 -0.033154 3 H -0.028514 0.368231 0.548905 -0.026299 -0.026299 0.002256 4 H -0.030958 0.373802 -0.026299 0.545646 -0.029113 0.001377 5 H -0.030958 0.373802 -0.026299 -0.029113 0.545646 0.001377 6 O 0.187897 -0.033154 0.002256 0.001377 0.001377 8.326144 7 C -0.008313 0.002632 -0.000037 -0.000010 -0.000010 0.220166 8 C 0.003422 -0.000019 0.000001 -0.000007 -0.000007 -0.056055 9 C -0.000038 0.000000 -0.000000 -0.000000 -0.000000 0.002647 10 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000006 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000003 12 C -0.000003 0.000000 0.000000 0.000000 0.000000 0.000237 13 C -0.000339 -0.000016 0.000000 -0.000000 -0.000000 0.001986 14 H -0.000323 0.000017 0.000000 0.000026 0.000026 0.009588 15 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000001 16 N 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 17 O 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 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 20 H -0.000006 -0.000000 -0.000000 0.000000 0.000000 0.000126 21 O 0.004102 0.000298 0.000009 -0.000002 -0.000002 -0.068066 22 H 0.371995 -0.041526 -0.000131 0.005244 -0.005813 -0.030971 23 H 0.371995 -0.041526 -0.000131 -0.005813 0.005244 -0.030971 7 8 9 10 11 12 1 C -0.008313 0.003422 -0.000038 0.000000 0.000000 -0.000003 2 C 0.002632 -0.000019 0.000000 -0.000000 0.000000 0.000000 3 H -0.000037 0.000001 -0.000000 0.000000 0.000000 0.000000 4 H -0.000010 -0.000007 -0.000000 0.000000 0.000000 0.000000 5 H -0.000010 -0.000007 -0.000000 0.000000 0.000000 0.000000 6 O 0.220166 -0.056055 0.002647 -0.000006 -0.000003 0.000237 7 C 4.470551 0.333351 -0.031148 0.004364 0.000214 0.003350 8 C 0.333351 4.873506 0.501782 -0.028174 -0.027213 -0.022941 9 C -0.031148 0.501782 5.019951 0.455989 -0.020226 -0.032952 10 C 0.004364 -0.028174 0.455989 5.051910 0.481510 -0.065622 11 C 0.000214 -0.027213 -0.020226 0.481510 4.822618 0.485305 12 C 0.003350 -0.022941 -0.032952 -0.065622 0.485305 5.047509 13 C -0.037338 0.475837 -0.069982 -0.032408 -0.024725 0.440554 14 H -0.007334 -0.034962 0.004149 0.000256 0.002806 -0.034977 15 H -0.000077 0.002877 0.000148 0.004776 -0.031781 0.347488 16 N 0.000001 -0.000051 0.002748 -0.038671 0.162226 -0.034898 17 O -0.000000 -0.000008 0.000584 0.002504 -0.065157 0.004408 18 O -0.000000 -0.000004 -0.000003 0.002305 -0.050843 0.005542 19 H -0.000077 0.002846 -0.032807 0.350977 -0.031001 0.005018 20 H -0.006221 -0.033638 0.356076 -0.035288 0.002765 0.000226 21 O 0.468659 -0.066310 0.001535 0.000717 -0.000007 -0.000055 22 H -0.003030 -0.000028 -0.000005 -0.000000 -0.000000 0.000000 23 H -0.003030 -0.000028 -0.000005 -0.000000 -0.000000 0.000000 13 14 15 16 17 18 1 C -0.000339 -0.000323 -0.000000 0.000000 0.000000 0.000000 2 C -0.000016 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 -0.000000 0.000026 -0.000000 -0.000000 -0.000000 0.000000 5 H -0.000000 0.000026 -0.000000 -0.000000 -0.000000 0.000000 6 O 0.001986 0.009588 -0.000001 -0.000000 0.000000 0.000000 7 C -0.037338 -0.007334 -0.000077 0.000001 -0.000000 -0.000000 8 C 0.475837 -0.034962 0.002877 -0.000051 -0.000008 -0.000004 9 C -0.069982 0.004149 0.000148 0.002748 0.000584 -0.000003 10 C -0.032408 0.000256 0.004776 -0.038671 0.002504 0.002305 11 C -0.024725 0.002806 -0.031781 0.162226 -0.065157 -0.050843 12 C 0.440554 -0.034977 0.347488 -0.034898 0.004408 0.005542 13 C 5.071237 0.360186 -0.030476 0.003445 -0.000018 0.000580 14 H 0.360186 0.516971 -0.003849 -0.000045 0.000000 -0.000001 15 H -0.030476 -0.003849 0.503422 -0.006380 0.000137 0.014921 16 N 0.003445 -0.000045 -0.006380 6.225885 0.246315 0.224962 17 O -0.000018 0.000000 0.000137 0.246315 8.162752 -0.062889 18 O 0.000580 -0.000001 0.014921 0.224962 -0.062889 8.228827 19 H 0.000190 0.000009 -0.000109 -0.009065 0.013205 0.000068 20 H 0.004728 -0.000123 0.000009 -0.000046 0.000002 0.000000 21 O 0.003520 0.000121 0.000000 -0.000000 0.000000 -0.000000 22 H 0.000024 0.000019 -0.000000 -0.000000 -0.000000 0.000000 23 H 0.000024 0.000019 -0.000000 -0.000000 -0.000000 0.000000 19 20 21 22 23 1 C -0.000000 -0.000006 0.004102 0.371995 0.371995 2 C 0.000000 -0.000000 0.000298 -0.041526 -0.041526 3 H -0.000000 -0.000000 0.000009 -0.000131 -0.000131 4 H 0.000000 0.000000 -0.000002 0.005244 -0.005813 5 H 0.000000 0.000000 -0.000002 -0.005813 0.005244 6 O 0.000000 0.000126 -0.068066 -0.030971 -0.030971 7 C -0.000077 -0.006221 0.468659 -0.003030 -0.003030 8 C 0.002846 -0.033638 -0.066310 -0.000028 -0.000028 9 C -0.032807 0.356076 0.001535 -0.000005 -0.000005 10 C 0.350977 -0.035288 0.000717 -0.000000 -0.000000 11 C -0.031001 0.002765 -0.000007 -0.000000 -0.000000 12 C 0.005018 0.000226 -0.000055 0.000000 0.000000 13 C 0.000190 0.004728 0.003520 0.000024 0.000024 14 H 0.000009 -0.000123 0.000121 0.000019 0.000019 15 H -0.000109 0.000009 0.000000 -0.000000 -0.000000 16 N -0.009065 -0.000046 -0.000000 -0.000000 -0.000000 17 O 0.013205 0.000002 0.000000 -0.000000 -0.000000 18 O 0.000068 0.000000 -0.000000 0.000000 0.000000 19 H 0.512442 -0.003631 0.000000 0.000000 0.000000 20 H -0.003631 0.510759 0.012122 -0.000001 -0.000001 21 O 0.000000 0.012122 8.102700 0.003907 0.003907 22 H 0.000000 -0.000001 0.003907 0.578772 -0.042889 23 H 0.000000 -0.000001 0.003907 -0.042889 0.578772 Mulliken charges: 1 1 C -0.021377 2 C -0.462528 3 H 0.162008 4 H 0.166108 5 H 0.166108 6 O -0.534573 7 C 0.593338 8 C 0.075825 9 C -0.158446 10 C -0.155139 11 C 0.293508 12 C -0.148192 13 C -0.167008 14 H 0.187422 15 H 0.198893 16 N 0.223573 17 O -0.301836 18 O -0.363466 19 H 0.191933 20 H 0.192141 21 O -0.467156 22 H 0.164431 23 H 0.164431 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.307485 2 C 0.031696 6 O -0.534573 7 C 0.593338 8 C 0.075825 9 C 0.033695 10 C 0.036795 11 C 0.293508 12 C 0.050701 13 C 0.020414 16 N 0.223573 17 O -0.301836 18 O -0.363466 21 O -0.467156 Electronic spatial extent (au): = 4475.2200 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9942 Y= 4.7878 Z= 0.0000 Tot= 4.8899 Quadrupole moment (field-independent basis, Debye-Ang): XX= -76.9409 YY= -97.2119 ZZ= -79.6627 XY= 10.1264 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.6642 YY= -12.6067 ZZ= 4.9425 XY= 10.1264 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5385 YYY= 204.0560 ZZZ= 0.0000 XYY= 29.0877 XXY= -4.9219 XXZ= 0.0000 XZZ= -0.1989 YZZ= -1.5348 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -816.8225 YYYY= -4992.5823 ZZZZ= -86.2216 XXXY= -366.0390 XXXZ= 0.0000 YYYX= -213.4822 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -953.7678 XXZZ= -159.1745 YYZZ= -767.3729 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -126.0956 N-N= 8.008178790611D+02 E-N=-3.242909554128D+03 KE= 6.957769352406D+02 Symmetry A' KE= 6.683590137024D+02 Symmetry A" KE= 2.741792153827D+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 -0.013429541 0.000000000 -0.005488896 2 6 -0.013630497 0.000000000 -0.018417272 3 1 0.002865720 -0.000000000 -0.000172378 4 1 -0.000738223 0.001396919 0.003939543 5 1 -0.000738223 -0.001396919 0.003939543 6 8 -0.017000551 0.000000000 -0.052302627 7 6 0.085223560 -0.000000002 -0.013830684 8 6 0.000981960 0.000000000 0.024163859 9 6 -0.017752988 0.000000000 0.008879474 10 6 0.003745864 -0.000000000 0.012759799 11 6 -0.001417820 0.000000000 0.007126003 12 6 0.008993021 -0.000000000 -0.006436761 13 6 -0.011177918 0.000000000 -0.022221718 14 1 -0.000550897 -0.000000000 -0.004528032 15 1 0.001435552 -0.000000000 -0.005170570 16 7 -0.084497688 0.000000002 0.026129121 17 8 0.019795799 -0.000000000 0.062345699 18 8 0.110846740 -0.000000003 -0.077842128 19 1 -0.000255324 0.000000000 0.004530051 20 1 -0.002773229 0.000000000 0.003912088 21 8 -0.067864345 0.000000002 0.060681999 22 1 -0.001030486 -0.000997033 -0.005998056 23 1 -0.001030486 0.000997033 -0.005998056 ------------------------------------------------------------------- Cartesian Forces: Max 0.110846740 RMS 0.027482062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.134836639 RMS 0.022266791 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 0.01254 0.01336 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 0.22978 0.24000 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 --- 0.38396 0.38761 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.74643 0.80350 RFO step: Lambda=-1.06756964D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.623 Iteration 1 RMS(Cart)= 0.09660072 RMS(Int)= 0.00060122 Iteration 2 RMS(Cart)= 0.00115083 RMS(Int)= 0.00006046 Iteration 3 RMS(Cart)= 0.00000209 RMS(Int)= 0.00006045 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006045 ClnCor: largest displacement from symmetrization is 7.94D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01071 0.00000 -0.01703 -0.01703 2.89315 R2 2.83459 -0.03554 0.00000 -0.05146 -0.05146 2.78313 R3 2.05980 0.00233 0.00000 0.00319 0.00319 2.06299 R4 2.05980 0.00233 0.00000 0.00319 0.00319 2.06299 R5 2.05980 0.00264 0.00000 0.00362 0.00362 2.06342 R6 2.05980 0.00280 0.00000 0.00384 0.00384 2.06364 R7 2.05980 0.00280 0.00000 0.00384 0.00384 2.06364 R8 2.83459 -0.08732 0.00000 -0.12641 -0.12641 2.70818 R9 2.91018 -0.03702 0.00000 -0.05888 -0.05888 2.85130 R10 2.40940 -0.09102 0.00000 -0.06649 -0.06649 2.34291 R11 2.69191 -0.02297 0.00000 -0.02717 -0.02720 2.66471 R12 2.69191 -0.01980 0.00000 -0.02336 -0.02339 2.66852 R13 2.69191 -0.03216 0.00000 -0.03825 -0.03825 2.65367 R14 2.05980 -0.00465 0.00000 -0.00637 -0.00637 2.05343 R15 2.69191 -0.02660 0.00000 -0.03175 -0.03173 2.66019 R16 2.05980 -0.00441 0.00000 -0.00604 -0.00604 2.05376 R17 2.69191 -0.02912 0.00000 -0.03471 -0.03469 2.65723 R18 2.87238 -0.04705 0.00000 -0.07145 -0.07145 2.80093 R19 2.69191 -0.03095 0.00000 -0.03672 -0.03672 2.65519 R20 2.05980 -0.00445 0.00000 -0.00610 -0.00610 2.05370 R21 2.05980 -0.00455 0.00000 -0.00624 -0.00624 2.05356 R22 2.37728 -0.06491 0.00000 -0.04445 -0.04445 2.33283 R23 2.79679 -0.13484 0.00000 -0.18575 -0.18575 2.61105 A1 1.91063 -0.01394 0.00000 -0.02718 -0.02706 1.88357 A2 1.91063 0.00810 0.00000 0.01980 0.01963 1.93026 A3 1.91063 0.00810 0.00000 0.01980 0.01963 1.93026 A4 1.91063 0.00085 0.00000 -0.00306 -0.00290 1.90773 A5 1.91063 0.00085 0.00000 -0.00306 -0.00290 1.90773 A6 1.91063 -0.00397 0.00000 -0.00630 -0.00663 1.90400 A7 1.91063 -0.00335 0.00000 -0.00846 -0.00843 1.90220 A8 1.91063 0.00438 0.00000 0.01056 0.01053 1.92116 A9 1.91063 0.00438 0.00000 0.01056 0.01053 1.92116 A10 1.91063 -0.00105 0.00000 -0.00308 -0.00305 1.90758 A11 1.91063 -0.00105 0.00000 -0.00308 -0.00305 1.90758 A12 1.91063 -0.00332 0.00000 -0.00649 -0.00658 1.90405 A13 2.09440 -0.03552 0.00000 -0.06206 -0.06206 2.03233 A14 2.09440 -0.03326 0.00000 -0.05810 -0.05810 2.03629 A15 2.09440 0.01419 0.00000 0.02479 0.02479 2.11919 A16 2.09440 0.01906 0.00000 0.03331 0.03331 2.12770 A17 2.09440 -0.00929 0.00000 -0.01669 -0.01666 2.07773 A18 2.09440 0.00415 0.00000 0.00679 0.00682 2.10122 A19 2.09440 0.00514 0.00000 0.00989 0.00984 2.10423 A20 2.09440 -0.00276 0.00000 -0.00460 -0.00462 2.08977 A21 2.09440 0.00017 0.00000 -0.00052 -0.00051 2.09389 A22 2.09440 0.00259 0.00000 0.00512 0.00513 2.09952 A23 2.09440 -0.00683 0.00000 -0.01282 -0.01279 2.08161 A24 2.09440 0.00453 0.00000 0.00900 0.00899 2.10338 A25 2.09440 0.00230 0.00000 0.00381 0.00380 2.09819 A26 2.09440 0.01470 0.00000 0.02577 0.02582 2.12022 A27 2.09440 -0.00665 0.00000 -0.01165 -0.01168 2.08271 A28 2.09440 -0.00805 0.00000 -0.01411 -0.01414 2.08026 A29 2.09440 -0.00849 0.00000 -0.01576 -0.01574 2.07866 A30 2.09440 0.00116 0.00000 0.00067 0.00066 2.09505 A31 2.09440 0.00733 0.00000 0.01509 0.01508 2.10948 A32 2.09440 -0.00176 0.00000 -0.00248 -0.00251 2.09188 A33 2.09440 0.00059 0.00000 0.00055 0.00057 2.09496 A34 2.09440 0.00118 0.00000 0.00193 0.00194 2.09634 A35 2.09440 -0.00080 0.00000 -0.00139 -0.00139 2.09300 A36 2.09440 -0.01759 0.00000 -0.03074 -0.03074 2.06366 A37 2.09440 0.01839 0.00000 0.03213 0.03213 2.12652 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.04720 -0.00065 0.00000 -0.00249 -0.00252 -1.04972 D3 1.04720 0.00065 0.00000 0.00249 0.00252 1.04972 D4 1.04720 0.00253 0.00000 0.00827 0.00841 1.05560 D5 3.14159 0.00188 0.00000 0.00578 0.00589 -3.13570 D6 -1.04720 0.00318 0.00000 0.01075 0.01093 -1.03627 D7 -1.04720 -0.00253 0.00000 -0.00827 -0.00841 -1.05560 D8 1.04720 -0.00318 0.00000 -0.01075 -0.01093 1.03627 D9 -3.14159 -0.00188 0.00000 -0.00578 -0.00589 3.13570 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.04720 0.00191 0.00000 0.00573 0.00580 -1.04139 D12 1.04720 -0.00191 0.00000 -0.00573 -0.00580 1.04139 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 0.134837 0.000450 NO RMS Force 0.022267 0.000300 NO Maximum Displacement 0.401439 0.001800 NO RMS Displacement 0.096044 0.001200 NO Predicted change in Energy=-5.063587D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096822 -0.000000 -0.082670 2 6 0 -0.113149 -0.000000 1.448230 3 1 0 0.915505 -0.000000 1.814500 4 1 0 -0.627724 0.889561 1.817590 5 1 0 -0.627724 -0.889561 1.817590 6 8 0 -1.493225 0.000000 -0.550758 7 6 0 -1.690506 0.000000 -1.970222 8 6 0 -3.119203 0.000000 -2.455439 9 6 0 -3.371014 0.000000 -3.842880 10 6 0 -4.695151 0.000000 -4.310439 11 6 0 -5.752969 0.000000 -3.381638 12 6 0 -5.513515 0.000000 -1.996032 13 6 0 -4.187359 0.000000 -1.531788 14 1 0 -3.983399 0.000000 -0.464401 15 1 0 -6.347950 0.000000 -1.299761 16 7 0 -7.151132 0.000000 -3.873599 17 8 0 -7.376844 0.000000 -5.087268 18 8 0 -8.171852 0.000000 -2.942339 19 1 0 -4.903763 0.000000 -5.377034 20 1 0 -2.541758 0.000000 -4.545088 21 8 0 -0.731539 -0.000000 -2.756049 22 1 0 0.410743 -0.889266 -0.461308 23 1 0 0.410743 0.889265 -0.461308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530987 0.000000 3 H 2.150362 1.091917 0.000000 4 H 2.164293 1.092032 1.781259 0.000000 5 H 2.164293 1.092032 1.781259 1.779123 0.000000 6 O 1.472769 2.429108 3.375859 2.673853 2.673853 7 C 2.470361 3.764820 4.595151 4.033404 4.033404 8 C 3.842502 4.926966 5.874628 5.025691 5.025691 9 C 4.985932 6.213656 7.097900 6.352785 6.352785 10 C 6.246492 7.359145 8.306283 7.408646 7.408646 11 C 6.547916 7.425308 8.453899 7.354689 7.354689 12 C 5.744695 6.405224 7.473450 6.261469 6.261469 13 C 4.339636 5.047741 6.102202 4.967963 4.967963 14 H 3.905279 4.317058 5.403022 4.154439 4.154439 15 H 6.368510 6.813530 7.902936 6.574967 6.574967 16 N 8.008398 8.823552 9.870416 8.702633 8.702633 17 O 8.834293 9.771080 10.788765 9.696341 9.696341 18 O 8.566436 9.177134 10.257074 8.964492 8.964492 19 H 7.151013 8.338718 9.251057 8.416559 8.416559 20 H 5.088309 6.466684 7.238579 6.703620 6.703620 21 O 2.747694 4.249514 4.858258 4.660501 4.660501 22 H 1.091688 2.170620 2.494970 3.071810 2.504354 23 H 1.091688 2.170620 2.494970 2.504354 3.071810 6 7 8 9 10 6 O 0.000000 7 C 1.433107 0.000000 8 C 2.504319 1.508844 0.000000 9 C 3.790007 2.516139 1.410106 0.000000 10 C 4.938373 3.808478 2.434058 1.404261 0.000000 11 C 5.114617 4.300663 2.791876 2.426202 1.407712 12 C 4.272183 3.823096 2.437988 2.828632 2.454832 13 C 2.867190 2.535054 1.412122 2.451034 2.824669 14 H 2.491671 2.743147 2.170500 3.433531 3.911343 15 H 4.912164 4.705454 3.429343 3.915303 3.434520 16 N 6.561493 5.782844 4.274065 3.780243 2.494529 17 O 7.429461 6.484630 5.005400 4.194661 2.791943 18 O 7.093921 6.553843 5.076055 4.884570 3.736195 19 H 5.909713 4.683097 3.423503 2.168629 1.086804 20 H 4.129660 2.711930 2.167965 1.086628 2.166139 21 O 2.333125 1.239815 2.406513 2.854475 4.257505 22 H 2.103305 2.735482 4.150648 5.150486 6.455754 23 H 2.103305 2.735482 4.150648 5.150486 6.455754 11 12 13 14 15 11 C 0.000000 12 C 1.406144 0.000000 13 C 2.423444 1.405066 0.000000 14 H 3.411987 2.164983 1.086699 0.000000 15 H 2.165228 1.086773 2.173013 2.507773 0.000000 16 N 1.482189 2.491395 3.777305 4.653726 2.696246 17 O 2.355025 3.609395 4.776427 5.734664 3.924772 18 O 2.458450 2.821746 4.226800 4.866551 2.454523 19 H 2.168584 3.435545 3.911413 4.998103 4.325486 20 H 3.415479 3.915230 3.433363 4.327856 5.001923 21 O 5.060250 4.841995 3.666266 3.978221 5.802141 22 H 6.878261 6.184093 4.804089 4.483223 6.868313 23 H 6.878261 6.184093 4.804089 4.483223 6.868313 16 17 18 19 20 16 N 0.000000 17 O 1.234479 0.000000 18 O 1.381707 2.287522 0.000000 19 H 2.703883 2.489999 4.075309 0.000000 20 H 4.658028 4.865390 5.853782 2.504237 0.000000 21 O 6.516141 7.042348 7.442645 4.927172 2.545104 22 H 8.343650 9.101474 8.978154 7.293774 5.117159 23 H 8.343650 9.101474 8.978154 7.293774 5.117159 21 22 23 21 O 0.000000 22 H 2.713197 0.000000 23 H 2.713197 1.778531 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 3.073232 2.942040 0.000000 2 6 0 4.547910 2.530642 0.000000 3 1 0 5.167569 3.429700 0.000000 4 1 0 4.771743 1.938095 0.889561 5 1 0 4.771743 1.938095 -0.889561 6 8 0 2.260177 1.714038 0.000000 7 6 0 0.837948 1.890285 0.000000 8 6 0 -0.000000 0.635513 0.000000 9 6 0 -1.405385 0.750807 0.000000 10 6 0 -2.199254 -0.407520 -0.000000 11 6 0 -1.575372 -1.669433 -0.000000 12 6 0 -0.174952 -1.796189 -0.000000 13 6 0 0.616236 -0.635055 -0.000000 14 1 0 1.700073 -0.713864 -0.000000 15 1 0 0.282027 -2.782214 -0.000000 16 7 0 -2.411944 -2.892965 -0.000000 17 8 0 -3.642716 -2.797366 -0.000000 18 8 0 -1.776099 -4.119674 -0.000000 19 1 0 -3.283529 -0.333410 -0.000000 20 1 0 -1.869438 1.733363 0.000000 21 8 0 0.326638 3.019756 0.000000 22 1 0 2.838625 3.530214 -0.889265 23 1 0 2.838625 3.530214 0.889265 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0302862 0.2728105 0.2412272 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 820.8933927983 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= 4.49D-04 NBF= 168 60 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 168 60 Initial guess from the checkpoint file: "/scratch/webmo-13362/556258/Gau-18454.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.955138 -0.000000 0.000000 0.296161 Ang= 34.45 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. 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) = -703.917665134 A.U. after 15 cycles NFock= 15 Conv=0.46D-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 -0.009885630 0.000000000 0.001627441 2 6 -0.005976138 0.000000000 -0.012099393 3 1 0.001405284 -0.000000000 0.001341798 4 1 -0.000106379 0.000754074 0.002356859 5 1 -0.000106379 -0.000754074 0.002356859 6 8 -0.008709355 0.000000000 -0.042173732 7 6 0.046964766 -0.000000001 0.006383099 8 6 0.001658490 0.000000000 0.017013336 9 6 -0.009664581 0.000000000 0.003894320 10 6 0.002063754 -0.000000000 0.004503928 11 6 -0.002786391 0.000000000 0.003324151 12 6 0.004890090 -0.000000000 -0.000729268 13 6 -0.006383275 0.000000000 -0.011439697 14 1 0.000196527 -0.000000000 -0.002470727 15 1 0.000736681 -0.000000000 -0.003556041 16 7 -0.076503040 0.000000002 0.046462424 17 8 0.010419561 -0.000000000 0.025694345 18 8 0.087146648 -0.000000002 -0.068646526 19 1 -0.000977120 0.000000000 0.002640175 20 1 -0.000645356 0.000000000 0.002475198 21 8 -0.032947430 0.000000001 0.028624242 22 1 -0.000395363 -0.000283384 -0.003791395 23 1 -0.000395363 0.000283384 -0.003791395 ------------------------------------------------------------------- Cartesian Forces: Max 0.087146648 RMS 0.020178426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.110646084 RMS 0.014210473 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= -5.52D-02 DEPred=-5.06D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0253D-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 0.01265 0.01344 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.05134 0.05619 0.05655 0.05731 Eigenvalues --- 0.10909 0.13484 0.15859 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16033 0.19240 Eigenvalues --- 0.22001 0.22143 0.23012 0.24208 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25420 Eigenvalues --- 0.25937 0.28524 0.28992 0.31206 0.32437 Eigenvalues --- 0.34395 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34988 Eigenvalues --- 0.38392 0.38663 0.41788 0.41790 0.41790 Eigenvalues --- 0.45396 0.76182 0.83714 RFO step: Lambda=-1.67747576D-02 EMin= 2.30000000D-03 Quartic linear search produced a step of 1.12250. Iteration 1 RMS(Cart)= 0.08477316 RMS(Int)= 0.02059565 Iteration 2 RMS(Cart)= 0.01847546 RMS(Int)= 0.00115784 Iteration 3 RMS(Cart)= 0.00109175 RMS(Int)= 0.00006163 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00006163 ClnCor: largest displacement from symmetrization is 1.02D-07 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89315 -0.00599 -0.01912 0.00165 -0.01746 2.87568 R2 2.78313 -0.01847 -0.05776 0.01069 -0.04707 2.73606 R3 2.06299 0.00136 0.00358 0.00032 0.00390 2.06689 R4 2.06299 0.00136 0.00358 0.00032 0.00390 2.06689 R5 2.06342 0.00177 0.00407 0.00167 0.00574 2.06916 R6 2.06364 0.00146 0.00431 -0.00064 0.00367 2.06731 R7 2.06364 0.00146 0.00431 -0.00064 0.00367 2.06731 R8 2.70818 -0.05698 -0.14189 -0.04543 -0.18732 2.52086 R9 2.85130 -0.01578 -0.06609 0.04011 -0.02598 2.82532 R10 2.34291 -0.04363 -0.07463 0.00567 -0.06897 2.27394 R11 2.66471 -0.00961 -0.03053 0.01393 -0.01663 2.64808 R12 2.66852 -0.00869 -0.02626 0.01003 -0.01625 2.65227 R13 2.65367 -0.01360 -0.04293 0.01892 -0.02400 2.62967 R14 2.05343 -0.00209 -0.00715 0.00299 -0.00417 2.04926 R15 2.66019 -0.01211 -0.03561 0.01154 -0.02404 2.63615 R16 2.05376 -0.00240 -0.00678 0.00040 -0.00638 2.04739 R17 2.65723 -0.01199 -0.03894 0.01876 -0.02015 2.63708 R18 2.80093 -0.02103 -0.08020 0.03952 -0.04069 2.76024 R19 2.65519 -0.01319 -0.04122 0.01770 -0.02353 2.63166 R20 2.05370 -0.00284 -0.00685 -0.00199 -0.00884 2.04486 R21 2.05356 -0.00239 -0.00700 0.00095 -0.00605 2.04751 R22 2.33283 -0.02717 -0.04989 0.01318 -0.03671 2.29612 R23 2.61105 -0.11065 -0.20850 -0.20249 -0.41099 2.20006 A1 1.88357 -0.00491 -0.03038 0.03764 0.00731 1.89088 A2 1.93026 0.00411 0.02204 -0.01403 0.00780 1.93806 A3 1.93026 0.00411 0.02204 -0.01403 0.00780 1.93806 A4 1.90773 -0.00044 -0.00326 0.00436 0.00119 1.90892 A5 1.90773 -0.00044 -0.00326 0.00436 0.00119 1.90892 A6 1.90400 -0.00249 -0.00744 -0.01739 -0.02519 1.87882 A7 1.90220 0.00013 -0.00947 0.03057 0.02105 1.92325 A8 1.92116 0.00236 0.01181 -0.00732 0.00442 1.92558 A9 1.92116 0.00236 0.01181 -0.00732 0.00442 1.92558 A10 1.90758 -0.00149 -0.00343 -0.00658 -0.01007 1.89751 A11 1.90758 -0.00149 -0.00343 -0.00658 -0.01007 1.89751 A12 1.90405 -0.00192 -0.00738 -0.00284 -0.01031 1.89374 A13 2.03233 -0.01459 -0.06966 0.05193 -0.01774 2.01460 A14 2.03629 -0.02101 -0.06522 -0.00937 -0.07459 1.96171 A15 2.11919 0.00903 0.02783 0.00453 0.03236 2.15154 A16 2.12770 0.01198 0.03739 0.00484 0.04223 2.16993 A17 2.07773 -0.00496 -0.01870 0.00534 -0.01333 2.06440 A18 2.10122 0.00448 0.00766 0.01658 0.02426 2.12548 A19 2.10423 0.00048 0.01104 -0.02192 -0.01093 2.09330 A20 2.08977 0.00011 -0.00519 0.01436 0.00914 2.09892 A21 2.09389 -0.00157 -0.00057 -0.01582 -0.01638 2.07751 A22 2.09952 0.00146 0.00576 0.00147 0.00724 2.10676 A23 2.08161 -0.00307 -0.01435 0.00862 -0.00570 2.07591 A24 2.10338 0.00304 0.01009 0.00500 0.01507 2.11846 A25 2.09819 0.00003 0.00426 -0.01362 -0.00937 2.08882 A26 2.12022 0.00585 0.02898 -0.02386 0.00519 2.12540 A27 2.08271 -0.00407 -0.01311 -0.00044 -0.01358 2.06913 A28 2.08026 -0.00178 -0.01587 0.02430 0.00839 2.08865 A29 2.07866 -0.00348 -0.01767 0.01391 -0.00373 2.07492 A30 2.09505 -0.00058 0.00074 -0.01065 -0.00992 2.08513 A31 2.10948 0.00406 0.01693 -0.00326 0.01366 2.12313 A32 2.09188 0.00011 -0.00282 0.00890 0.00604 2.09792 A33 2.09496 -0.00073 0.00064 -0.01019 -0.00954 2.08543 A34 2.09634 0.00062 0.00218 0.00130 0.00350 2.09984 A35 2.09300 -0.00164 -0.00156 -0.00920 -0.01077 2.08224 A36 2.06366 -0.00965 -0.03450 0.00657 -0.02793 2.03573 A37 2.12652 0.01130 0.03606 0.00264 0.03870 2.16522 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04972 -0.00031 -0.00283 0.00642 0.00358 -1.04613 D3 1.04972 0.00031 0.00283 -0.00642 -0.00358 1.04613 D4 1.05560 0.00116 0.00944 -0.02025 -0.01068 1.04492 D5 -3.13570 0.00085 0.00661 -0.01383 -0.00710 3.14038 D6 -1.03627 0.00147 0.01226 -0.02667 -0.01427 -1.05054 D7 -1.05560 -0.00116 -0.00944 0.02025 0.01068 -1.04492 D8 1.03627 -0.00147 -0.01226 0.02667 0.01427 1.05054 D9 3.13570 -0.00085 -0.00661 0.01383 0.00710 -3.14038 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.04139 0.00178 0.00652 0.00798 0.01457 -1.02682 D12 1.04139 -0.00178 -0.00652 -0.00798 -0.01457 1.02682 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 0.110646 0.000450 NO RMS Force 0.014210 0.000300 NO Maximum Displacement 0.459111 0.001800 NO RMS Displacement 0.091305 0.001200 NO Predicted change in Energy=-4.510043D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176686 -0.000000 -0.154924 2 6 0 -0.223875 -0.000000 1.366090 3 1 0 0.791556 -0.000000 1.775754 4 1 0 -0.749281 0.887860 1.730003 5 1 0 -0.749281 -0.887860 1.730003 6 8 0 -1.536220 0.000000 -0.652889 7 6 0 -1.659701 0.000000 -1.981141 8 6 0 -3.088809 0.000000 -2.420419 9 6 0 -3.360879 0.000000 -3.795058 10 6 0 -4.676120 0.000000 -4.249567 11 6 0 -5.712870 0.000000 -3.316217 12 6 0 -5.465296 0.000000 -1.942871 13 6 0 -4.145927 0.000000 -1.497178 14 1 0 -3.927200 0.000000 -0.435988 15 1 0 -6.298003 0.000000 -1.251838 16 7 0 -7.090156 0.000000 -3.802634 17 8 0 -7.298050 0.000000 -4.999770 18 8 0 -7.928901 0.000000 -2.995218 19 1 0 -4.907198 0.000000 -5.308068 20 1 0 -2.532940 0.000000 -4.495409 21 8 0 -0.719093 -0.000000 -2.731630 22 1 0 0.347662 -0.882887 -0.531570 23 1 0 0.347662 0.882887 -0.531570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521746 0.000000 3 H 2.159863 1.094954 0.000000 4 H 2.160812 1.093974 1.778923 0.000000 5 H 2.160812 1.093974 1.778923 1.775720 0.000000 6 O 1.447861 2.408013 3.364052 2.661906 2.661906 7 C 2.352531 3.642191 4.485857 3.922977 3.922977 8 C 3.689570 4.748210 5.715339 4.846410 4.846410 9 C 4.836286 6.039722 6.948140 6.175357 6.175357 10 C 6.083667 7.166455 8.136336 7.208579 7.208579 11 C 6.375194 7.214781 8.260491 7.133712 7.133712 12 C 5.582665 6.198526 7.278487 6.043103 6.043103 13 C 4.190050 4.856006 5.923751 4.768669 4.768669 14 H 3.761030 4.118507 5.211377 3.947022 3.947022 15 H 6.218822 6.614271 7.708966 6.361446 6.361446 16 N 7.816768 8.594273 9.656075 8.461978 8.461978 17 O 8.613150 9.516729 10.552225 9.432100 9.432100 18 O 8.256156 8.853724 9.940248 8.640773 8.640773 19 H 6.995187 8.153398 9.091552 8.222592 8.222592 20 H 4.938800 6.299917 7.097869 6.536474 6.536474 21 O 2.633177 4.127536 4.753795 4.549217 4.549217 22 H 1.093752 2.169621 2.510034 3.074661 2.513567 23 H 1.093752 2.169621 2.510034 2.513567 3.074661 6 7 8 9 10 6 O 0.000000 7 C 1.333980 0.000000 8 C 2.352593 1.495097 0.000000 9 C 3.633539 2.486825 1.401304 0.000000 10 C 4.774417 3.774194 2.421845 1.391559 0.000000 11 C 4.953556 4.267389 2.772751 2.400240 1.394989 12 C 4.135419 3.805788 2.423993 2.803421 2.437959 13 C 2.742881 2.532892 1.403521 2.428282 2.802989 14 H 2.400797 2.743911 2.154267 3.406474 3.886420 15 H 4.799304 4.695288 3.415334 3.885185 3.408355 16 N 6.384912 5.727799 4.233355 3.729285 2.455060 17 O 7.217621 6.395553 4.936675 4.117359 2.727146 18 O 6.808294 6.350687 4.874103 4.637518 3.486256 19 H 5.747537 4.649159 3.412485 2.163401 1.083431 20 H 3.969686 2.661595 2.148155 1.084423 2.157234 21 O 2.233576 1.203319 2.390065 2.847791 4.238183 22 H 2.084040 2.628736 4.019524 5.018279 6.312002 23 H 2.084040 2.628736 4.019524 5.018279 6.312002 11 12 13 14 15 11 C 0.000000 12 C 1.395482 0.000000 13 C 2.400877 1.392615 0.000000 14 H 3.388854 2.153239 1.083497 0.000000 15 H 2.145702 1.082094 2.166015 2.507254 0.000000 16 N 1.460657 2.469593 3.739467 4.619372 2.670967 17 O 2.312390 3.564213 4.712115 5.673688 3.879058 18 O 2.239159 2.678952 4.068786 4.750081 2.387300 19 H 2.148622 3.411161 3.886182 4.969664 4.288046 20 H 3.391526 3.887693 3.404572 4.292185 4.969552 21 O 5.027878 4.811298 3.642398 3.944860 5.771830 22 H 6.727837 6.046631 4.680196 4.366127 6.742636 23 H 6.727837 6.046631 4.680196 4.366127 6.742636 16 17 18 19 20 16 N 0.000000 17 O 1.215053 0.000000 18 O 1.164223 2.101476 0.000000 19 H 2.651723 2.410647 3.805255 0.000000 20 H 4.609572 4.791727 5.600622 2.509485 0.000000 21 O 6.460457 6.958961 7.214625 4.917139 2.530011 22 H 8.173157 8.899506 8.680469 7.155975 4.978893 23 H 8.173157 8.899506 8.680469 7.155975 4.978893 21 22 23 21 O 0.000000 22 H 2.599562 0.000000 23 H 2.599562 1.765774 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 2.840591 2.988811 -0.000000 2 6 0 4.315577 2.614474 -0.000000 3 1 0 4.934733 3.517563 -0.000000 4 1 0 4.557522 2.022912 0.887860 5 1 0 4.557522 2.022912 -0.887860 6 8 0 2.060951 1.768785 -0.000000 7 6 0 0.737352 1.934874 -0.000000 8 6 0 -0.000000 0.634247 -0.000000 9 6 0 -1.400961 0.665259 -0.000000 10 6 0 -2.128610 -0.520896 0.000000 11 6 0 -1.441003 -1.734646 0.000000 12 6 0 -0.046591 -1.789298 0.000000 13 6 0 0.673340 -0.597209 0.000000 14 1 0 1.756727 -0.612659 -0.000000 15 1 0 0.448444 -2.751518 0.000000 16 7 0 -2.213199 -2.974498 0.000000 17 8 0 -3.426990 -2.919131 0.000000 18 8 0 -1.605826 -3.967731 0.000000 19 1 0 -3.212037 -0.518086 0.000000 20 1 0 -1.906124 1.624834 -0.000000 21 8 0 0.207547 3.015283 -0.000000 22 1 0 2.585985 3.582089 -0.882887 23 1 0 2.585985 3.582089 0.882887 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1422295 0.2874183 0.2542235 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 843.1673096691 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= 4.09D-04 NBF= 168 60 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 168 60 Initial guess from the checkpoint file: "/scratch/webmo-13362/556258/Gau-18454.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999756 0.000000 0.000000 -0.022100 Ang= -2.53 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. 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) = -703.938712701 A.U. after 15 cycles NFock= 15 Conv=0.66D-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 0.004830151 -0.000000000 0.006307847 2 6 -0.004670727 0.000000000 -0.003818025 3 1 -0.000079008 -0.000000000 -0.000762268 4 1 0.000204450 0.000278582 0.001464304 5 1 0.000204450 -0.000278582 0.001464304 6 8 0.002824847 -0.000000000 0.014675679 7 6 -0.012841421 0.000000000 0.001428075 8 6 -0.003302497 0.000000000 0.000346990 9 6 -0.000289391 0.000000000 0.000343176 10 6 0.001324282 -0.000000000 0.000150475 11 6 0.018934229 -0.000000000 -0.003802518 12 6 -0.000738780 0.000000000 -0.001185653 13 6 -0.000442235 0.000000000 -0.001734276 14 1 -0.000533554 0.000000000 0.000029750 15 1 -0.000251275 0.000000000 0.000762656 16 7 0.061018525 -0.000000002 -0.043331690 17 8 0.005287865 -0.000000000 -0.033961758 18 8 -0.082985448 0.000000002 0.081746134 19 1 -0.000627922 0.000000000 0.000360503 20 1 0.000435612 -0.000000000 0.000280623 21 8 0.014320883 -0.000000000 -0.016216577 22 1 -0.001311517 -0.000276640 -0.002273876 23 1 -0.001311517 0.000276640 -0.002273876 ------------------------------------------------------------------- Cartesian Forces: Max 0.082985448 RMS 0.017742540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.116478482 RMS 0.012298495 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= -2.10D-02 DEPred=-4.51D-02 R= 4.67D-01 Trust test= 4.67D-01 RLast= 4.84D-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 0.01262 0.01343 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.05014 0.05568 0.05571 0.05608 Eigenvalues --- 0.10999 0.13545 0.15962 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16044 0.21997 Eigenvalues --- 0.22071 0.22964 0.23878 0.24277 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25071 0.25879 Eigenvalues --- 0.28495 0.28991 0.30554 0.32343 0.34064 Eigenvalues --- 0.34808 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34898 0.38341 Eigenvalues --- 0.38626 0.41786 0.41790 0.41790 0.45056 Eigenvalues --- 0.54097 0.75971 0.87678 RFO step: Lambda=-6.19881434D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.29204. Iteration 1 RMS(Cart)= 0.03168599 RMS(Int)= 0.00024112 Iteration 2 RMS(Cart)= 0.00032176 RMS(Int)= 0.00005086 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00005086 ClnCor: largest displacement from symmetrization is 1.64D-07 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87568 -0.00152 0.00510 -0.01406 -0.00896 2.86672 R2 2.73606 -0.00197 0.01375 -0.03021 -0.01647 2.71959 R3 2.06689 0.00038 -0.00114 0.00275 0.00161 2.06850 R4 2.06689 0.00038 -0.00114 0.00275 0.00161 2.06850 R5 2.06916 -0.00036 -0.00168 0.00217 0.00050 2.06966 R6 2.06731 0.00061 -0.00107 0.00315 0.00208 2.06939 R7 2.06731 0.00061 -0.00107 0.00315 0.00208 2.06939 R8 2.52086 0.01478 0.05471 -0.06720 -0.01249 2.50837 R9 2.82532 0.00207 0.00759 -0.01299 -0.00540 2.81993 R10 2.27394 0.02131 0.02014 -0.00326 0.01688 2.29083 R11 2.64808 -0.00078 0.00486 -0.00929 -0.00444 2.64364 R12 2.65227 -0.00069 0.00475 -0.00890 -0.00415 2.64812 R13 2.62967 -0.00082 0.00701 -0.01289 -0.00588 2.62379 R14 2.04926 0.00015 0.00122 -0.00198 -0.00076 2.04850 R15 2.63615 -0.00050 0.00702 -0.01220 -0.00518 2.63096 R16 2.04739 -0.00022 0.00186 -0.00374 -0.00188 2.04551 R17 2.63708 -0.00154 0.00588 -0.01235 -0.00646 2.63062 R18 2.76024 0.01424 0.01188 0.00719 0.01907 2.77932 R19 2.63166 -0.00127 0.00687 -0.01343 -0.00656 2.62510 R20 2.04486 0.00068 0.00258 -0.00312 -0.00053 2.04433 R21 2.04751 -0.00008 0.00177 -0.00332 -0.00155 2.04596 R22 2.29612 0.03256 0.01072 0.01667 0.02739 2.32350 R23 2.20006 0.11648 0.12002 0.03016 0.15018 2.35024 A1 1.89088 -0.00303 -0.00214 -0.00624 -0.00827 1.88261 A2 1.93806 0.00274 -0.00228 0.02619 0.02381 1.96187 A3 1.93806 0.00274 -0.00228 0.02619 0.02381 1.96187 A4 1.90892 -0.00070 -0.00035 -0.00853 -0.00883 1.90010 A5 1.90892 -0.00070 -0.00035 -0.00853 -0.00883 1.90010 A6 1.87882 -0.00109 0.00736 -0.02980 -0.02282 1.85600 A7 1.92325 -0.00182 -0.00615 0.00477 -0.00135 1.92190 A8 1.92558 0.00190 -0.00129 0.01378 0.01245 1.93803 A9 1.92558 0.00190 -0.00129 0.01378 0.01245 1.93803 A10 1.89751 -0.00040 0.00294 -0.01062 -0.00765 1.88986 A11 1.89751 -0.00040 0.00294 -0.01062 -0.00765 1.88986 A12 1.89374 -0.00123 0.00301 -0.01203 -0.00913 1.88461 A13 2.01460 0.00394 0.00518 -0.00507 0.00011 2.01471 A14 1.96171 -0.00093 0.02178 -0.04979 -0.02801 1.93370 A15 2.15154 0.00472 -0.00945 0.03348 0.02403 2.17557 A16 2.16993 -0.00379 -0.01233 0.01631 0.00398 2.17391 A17 2.06440 -0.00243 0.00389 -0.01586 -0.01196 2.05244 A18 2.12548 0.00224 -0.00709 0.02027 0.01318 2.13866 A19 2.09330 0.00020 0.00319 -0.00441 -0.00122 2.09208 A20 2.09892 -0.00016 -0.00267 0.00464 0.00197 2.10089 A21 2.07751 -0.00043 0.00478 -0.01355 -0.00877 2.06874 A22 2.10676 0.00059 -0.00211 0.00891 0.00680 2.11356 A23 2.07591 -0.00059 0.00166 -0.00656 -0.00489 2.07102 A24 2.11846 0.00100 -0.00440 0.01561 0.01121 2.12967 A25 2.08882 -0.00041 0.00274 -0.00906 -0.00632 2.08250 A26 2.12540 0.00091 -0.00151 0.00808 0.00657 2.13197 A27 2.06913 0.00183 0.00397 -0.00373 0.00023 2.06937 A28 2.08865 -0.00274 -0.00245 -0.00434 -0.00680 2.08185 A29 2.07492 -0.00048 0.00109 -0.00555 -0.00446 2.07047 A30 2.08513 0.00068 0.00290 -0.00528 -0.00238 2.08275 A31 2.12313 -0.00020 -0.00399 0.01083 0.00684 2.12997 A32 2.09792 0.00012 -0.00176 0.00380 0.00203 2.09996 A33 2.08543 0.00048 0.00279 -0.00444 -0.00165 2.08377 A34 2.09984 -0.00060 -0.00102 0.00064 -0.00038 2.09945 A35 2.08224 -0.01589 0.00314 -0.04998 -0.04684 2.03540 A36 2.03573 0.00647 0.00816 -0.00070 0.00745 2.04318 A37 2.16522 0.00942 -0.01130 0.05068 0.03938 2.20460 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.04613 -0.00045 -0.00105 -0.00134 -0.00242 -1.04855 D3 1.04613 0.00045 0.00105 0.00134 0.00242 1.04855 D4 1.04492 0.00113 0.00312 -0.00141 0.00180 1.04672 D5 3.14038 0.00068 0.00207 -0.00275 -0.00062 3.13976 D6 -1.05054 0.00158 0.00417 -0.00007 0.00422 -1.04631 D7 -1.04492 -0.00113 -0.00312 0.00141 -0.00180 -1.04672 D8 1.05054 -0.00158 -0.00417 0.00007 -0.00422 1.04631 D9 -3.14038 -0.00068 -0.00207 0.00275 0.00062 -3.13976 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.02682 0.00107 -0.00425 0.02297 0.01863 -1.00820 D12 1.02682 -0.00107 0.00425 -0.02297 -0.01863 1.00820 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 0.116478 0.000450 NO RMS Force 0.012298 0.000300 NO Maximum Displacement 0.138902 0.001800 NO RMS Displacement 0.031791 0.001200 NO Predicted change in Energy=-1.239116D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.189020 -0.000000 -0.164677 2 6 0 -0.268202 -0.000000 1.350257 3 1 0 0.739135 -0.000000 1.780106 4 1 0 -0.797857 0.885823 1.716275 5 1 0 -0.797857 -0.885823 1.716275 6 8 0 -1.533858 0.000000 -0.677079 7 6 0 -1.639776 0.000000 -2.000216 8 6 0 -3.072648 0.000000 -2.416940 9 6 0 -3.348691 0.000000 -3.788390 10 6 0 -4.661562 0.000000 -4.240231 11 6 0 -5.690525 0.000000 -3.302368 12 6 0 -5.444126 0.000000 -1.932287 13 6 0 -4.126258 0.000000 -1.493027 14 1 0 -3.903818 0.000000 -0.433449 15 1 0 -6.278545 0.000000 -1.243765 16 7 0 -7.080427 0.000000 -3.783286 17 8 0 -7.241633 0.000000 -5.002218 18 8 0 -7.977351 0.000000 -2.921714 19 1 0 -4.905598 0.000000 -5.294799 20 1 0 -2.517193 0.000000 -4.483884 21 8 0 -0.700721 -0.000000 -2.766856 22 1 0 0.338464 -0.876147 -0.554919 23 1 0 0.338464 0.876147 -0.554919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517002 0.000000 3 H 2.154914 1.095216 0.000000 4 H 2.166413 1.095073 1.775135 0.000000 5 H 2.166413 1.095073 1.775135 1.771645 0.000000 6 O 1.439147 2.389975 3.347276 2.656035 2.656035 7 C 2.339636 3.620344 4.466548 3.912265 3.912265 8 C 3.658961 4.696455 5.669646 4.800293 4.800293 9 C 4.807787 5.991253 6.907856 6.131294 6.131294 10 C 6.050931 7.110216 8.087768 7.154918 7.154918 11 C 6.333377 7.144824 8.195857 7.064677 7.064677 12 C 5.544419 6.129053 7.212114 5.973650 5.973650 13 C 4.155280 4.792584 5.863911 4.707712 4.707712 14 H 3.724508 4.049606 5.143621 3.879818 3.879818 15 H 6.184395 6.546234 7.641442 6.291618 6.291618 16 N 7.783689 8.529928 9.596712 8.396460 8.396460 17 O 8.552260 9.433064 10.473423 9.351207 9.351207 18 O 8.261921 8.813666 9.903749 8.593064 8.593064 19 H 6.968806 8.103222 9.050817 8.173945 8.173945 20 H 4.906724 6.252613 7.059833 6.494826 6.494826 21 O 2.652013 4.139770 4.769491 4.570840 4.570840 22 H 1.094605 2.182973 2.525967 3.090968 2.539614 23 H 1.094605 2.182973 2.525967 2.539614 3.090968 6 7 8 9 10 6 O 0.000000 7 C 1.327370 0.000000 8 C 2.322712 1.492241 0.000000 9 C 3.601926 2.473450 1.398955 0.000000 10 C 4.741158 3.761497 2.418479 1.388449 0.000000 11 C 4.916302 4.254900 2.763560 2.391737 1.392247 12 C 4.106793 3.804957 2.420495 2.799280 2.437009 13 C 2.717777 2.537683 1.401324 2.423489 2.798871 14 H 2.382450 2.753298 2.150600 3.400558 3.881464 15 H 4.778409 4.700042 3.413812 3.880613 3.404914 16 N 6.357118 5.725384 4.234288 3.731739 2.461646 17 O 7.161391 6.355535 4.905518 4.077791 2.690240 18 O 6.823268 6.404218 4.930609 4.709099 3.568324 19 H 5.717689 4.638951 3.412005 2.166386 1.082436 20 H 3.931757 2.634097 2.140278 1.084021 2.158167 21 O 2.249730 1.212254 2.397599 2.838182 4.226003 22 H 2.070784 2.601913 3.983772 4.981775 6.272912 23 H 2.070784 2.601913 3.983772 4.981775 6.272912 11 12 13 14 15 11 C 0.000000 12 C 1.392062 0.000000 13 C 2.391787 1.389146 0.000000 14 H 3.379796 2.149201 1.082675 0.000000 15 H 2.140938 1.081812 2.166673 2.509171 0.000000 16 N 1.470751 2.470562 3.737967 4.616520 2.663115 17 O 2.301179 3.557458 4.692546 5.658150 3.879885 18 O 2.318290 2.719594 4.107561 4.773377 2.387772 19 H 2.141469 3.405363 3.880830 4.963495 4.277366 20 H 3.386150 3.882987 3.396221 4.281209 4.964488 21 O 5.018458 4.816264 3.654716 3.962906 5.782035 22 H 6.683175 6.008588 4.645581 4.333514 6.710212 23 H 6.683175 6.008588 4.645581 4.333514 6.710212 16 17 18 19 20 16 N 0.000000 17 O 1.229545 0.000000 18 O 1.243696 2.206757 0.000000 19 H 2.648499 2.354286 3.881648 0.000000 20 H 4.616702 4.752789 5.679233 2.522313 0.000000 21 O 6.460169 6.912335 7.278277 4.906270 2.499552 22 H 8.138177 8.831986 8.690347 7.122800 4.935502 23 H 8.138177 8.831986 8.690347 7.122800 4.935502 21 22 23 21 O 0.000000 22 H 2.596191 0.000000 23 H 2.596191 1.752293 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 2.808638 2.989050 0.000000 2 6 0 4.272989 2.592851 0.000000 3 1 0 4.905188 3.487178 0.000000 4 1 0 4.519354 1.998033 0.885823 5 1 0 4.519354 1.998033 -0.885823 6 8 0 2.024713 1.782151 0.000000 7 6 0 0.708914 1.957035 0.000000 8 6 0 0.000000 0.643939 0.000000 9 6 0 -1.398830 0.662674 0.000000 10 6 0 -2.116823 -0.525719 0.000000 11 6 0 -1.416488 -1.728998 -0.000000 12 6 0 -0.025234 -1.776425 -0.000000 13 6 0 0.681511 -0.580500 -0.000000 14 1 0 1.764173 -0.586010 -0.000000 15 1 0 0.472282 -2.737047 -0.000000 16 7 0 -2.179117 -2.986577 -0.000000 17 8 0 -3.404678 -2.887672 -0.000000 18 8 0 -1.525578 -4.044719 -0.000000 19 1 0 -3.199131 -0.542375 0.000000 20 1 0 -1.903777 1.621907 0.000000 21 8 0 0.157048 3.036389 0.000000 22 1 0 2.538135 3.586842 -0.876147 23 1 0 2.538135 3.586842 0.876147 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0759497 0.2906575 0.2557676 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 841.4603839921 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= 4.02D-04 NBF= 168 60 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 168 60 Initial guess from the checkpoint file: "/scratch/webmo-13362/556258/Gau-18454.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999992 0.000000 0.000000 -0.003882 Ang= -0.44 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. 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) = -703.945897204 A.U. after 13 cycles NFock= 13 Conv=0.99D-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 0.007195825 -0.000000000 0.003301852 2 6 -0.001172838 0.000000000 0.000562801 3 1 0.000013643 -0.000000000 -0.000525388 4 1 0.000395430 0.000275249 -0.000294951 5 1 0.000395430 -0.000275249 -0.000294951 6 8 0.004655230 -0.000000000 0.014466822 7 6 -0.009498554 0.000000000 -0.008675377 8 6 -0.002717395 0.000000000 -0.004787291 9 6 0.000790663 -0.000000000 -0.001174697 10 6 -0.000109857 -0.000000000 -0.002151488 11 6 0.000929410 -0.000000000 0.000545477 12 6 -0.001508102 0.000000000 0.000158645 13 6 0.001484881 -0.000000000 0.001813054 14 1 -0.000561323 0.000000000 0.000639102 15 1 -0.000161802 0.000000000 0.000933336 16 7 -0.003524064 0.000000000 0.011397871 17 8 -0.007839585 0.000000000 0.003078168 18 8 0.008520630 -0.000000000 -0.015979402 19 1 0.000640322 -0.000000000 -0.000270709 20 1 0.000083269 -0.000000000 -0.000632751 21 8 0.003990240 -0.000000000 -0.003483826 22 1 -0.001000726 -0.001259179 0.000686851 23 1 -0.001000726 0.001259179 0.000686851 ------------------------------------------------------------------- Cartesian Forces: Max 0.015979402 RMS 0.003966399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019288043 RMS 0.003349065 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= -7.18D-03 DEPred=-1.24D-02 R= 5.80D-01 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 8.4853D-01 5.5167D-01 Trust test= 5.80D-01 RLast= 1.84D-01 DXMaxT set to 5.52D-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 0.01264 0.01344 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.04976 0.05400 0.05447 0.05531 Eigenvalues --- 0.10853 0.13542 0.15706 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16006 0.16044 0.21822 Eigenvalues --- 0.22013 0.22651 0.23672 0.24178 0.25000 Eigenvalues --- 0.25000 0.25000 0.25071 0.25287 0.26331 Eigenvalues --- 0.28398 0.29031 0.30534 0.32487 0.34786 Eigenvalues --- 0.34794 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34816 0.37202 0.38346 Eigenvalues --- 0.38612 0.41779 0.41790 0.41797 0.45690 Eigenvalues --- 0.75042 0.78843 0.93801 RFO step: Lambda=-2.14350655D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.20936. Iteration 1 RMS(Cart)= 0.03002164 RMS(Int)= 0.00017204 Iteration 2 RMS(Cart)= 0.00024444 RMS(Int)= 0.00002264 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00002264 ClnCor: largest displacement from symmetrization is 2.84D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86672 -0.00053 0.00188 -0.00078 0.00110 2.86781 R2 2.71959 0.00598 0.00345 0.01183 0.01528 2.73488 R3 2.06850 0.00028 -0.00034 0.00040 0.00007 2.06857 R4 2.06850 0.00028 -0.00034 0.00040 0.00007 2.06857 R5 2.06966 -0.00019 -0.00010 -0.00071 -0.00081 2.06884 R6 2.06939 -0.00007 -0.00043 -0.00010 -0.00053 2.06886 R7 2.06939 -0.00007 -0.00043 -0.00010 -0.00053 2.06886 R8 2.50837 0.01929 0.00262 0.04920 0.05181 2.56018 R9 2.81993 0.00561 0.00113 0.00959 0.01072 2.83064 R10 2.29083 0.00529 -0.00353 0.00702 0.00349 2.29431 R11 2.64364 0.00294 0.00093 0.00349 0.00442 2.64806 R12 2.64812 0.00128 0.00087 0.00131 0.00218 2.65029 R13 2.62379 0.00177 0.00123 0.00149 0.00272 2.62651 R14 2.04850 0.00047 0.00016 0.00071 0.00087 2.04937 R15 2.63096 0.00242 0.00108 0.00314 0.00422 2.63518 R16 2.04551 0.00012 0.00039 0.00034 0.00073 2.04624 R17 2.63062 0.00226 0.00135 0.00201 0.00337 2.63398 R18 2.77932 0.00318 -0.00399 0.00570 0.00171 2.78103 R19 2.62510 0.00186 0.00137 0.00159 0.00296 2.62807 R20 2.04433 0.00072 0.00011 0.00181 0.00192 2.04625 R21 2.04596 0.00051 0.00033 0.00100 0.00132 2.04728 R22 2.32350 -0.00202 -0.00573 0.00087 -0.00486 2.31864 R23 2.35024 -0.01721 -0.03144 0.01309 -0.01835 2.33190 A1 1.88261 0.00018 0.00173 -0.00903 -0.00740 1.87521 A2 1.96187 -0.00059 -0.00498 -0.00307 -0.00806 1.95381 A3 1.96187 -0.00059 -0.00498 -0.00307 -0.00806 1.95381 A4 1.90010 -0.00016 0.00185 -0.00424 -0.00248 1.89762 A5 1.90010 -0.00016 0.00185 -0.00424 -0.00248 1.89762 A6 1.85600 0.00133 0.00478 0.02363 0.02851 1.88451 A7 1.92190 -0.00071 0.00028 -0.00963 -0.00938 1.91252 A8 1.93803 -0.00020 -0.00261 0.00002 -0.00258 1.93544 A9 1.93803 -0.00020 -0.00261 0.00002 -0.00258 1.93544 A10 1.88986 0.00029 0.00160 0.00175 0.00332 1.89319 A11 1.88986 0.00029 0.00160 0.00175 0.00332 1.89319 A12 1.88461 0.00057 0.00191 0.00648 0.00841 1.89303 A13 2.01471 0.00587 -0.00002 0.01055 0.01052 2.02523 A14 1.93370 0.00954 0.00586 0.02834 0.03421 1.96791 A15 2.17557 -0.00457 -0.00503 -0.01309 -0.01812 2.15745 A16 2.17391 -0.00497 -0.00083 -0.01525 -0.01608 2.15783 A17 2.05244 -0.00013 0.00250 -0.00038 0.00212 2.05457 A18 2.13866 0.00010 -0.00276 -0.00247 -0.00523 2.13343 A19 2.09208 0.00003 0.00026 0.00285 0.00311 2.09519 A20 2.10089 0.00049 -0.00041 -0.00056 -0.00097 2.09991 A21 2.06874 0.00020 0.00184 0.00436 0.00620 2.07493 A22 2.11356 -0.00069 -0.00142 -0.00380 -0.00522 2.10834 A23 2.07102 -0.00058 0.00102 -0.00206 -0.00104 2.06998 A24 2.12967 -0.00041 -0.00235 -0.00420 -0.00654 2.12312 A25 2.08250 0.00099 0.00132 0.00626 0.00758 2.09009 A26 2.13197 -0.00021 -0.00137 0.00174 0.00036 2.13233 A27 2.06937 0.00232 -0.00005 0.00660 0.00655 2.07592 A28 2.08185 -0.00210 0.00142 -0.00834 -0.00692 2.07494 A29 2.07047 0.00075 0.00093 0.00079 0.00172 2.07219 A30 2.08275 0.00026 0.00050 0.00372 0.00422 2.08697 A31 2.12997 -0.00100 -0.00143 -0.00451 -0.00594 2.12403 A32 2.09996 -0.00048 -0.00043 -0.00276 -0.00318 2.09677 A33 2.08377 0.00094 0.00035 0.00537 0.00572 2.08949 A34 2.09945 -0.00046 0.00008 -0.00262 -0.00254 2.09692 A35 2.03540 0.00826 0.00981 0.02086 0.03067 2.06607 A36 2.04318 0.00248 -0.00156 0.00737 0.00581 2.04899 A37 2.20460 -0.01074 -0.00825 -0.02823 -0.03648 2.16813 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04855 -0.00023 0.00051 -0.00411 -0.00359 -1.05214 D3 1.04855 0.00023 -0.00051 0.00411 0.00359 1.05214 D4 1.04672 0.00044 -0.00038 0.01312 0.01270 1.05942 D5 3.13976 0.00021 0.00013 0.00901 0.00911 -3.13431 D6 -1.04631 0.00067 -0.00088 0.01723 0.01628 -1.03003 D7 -1.04672 -0.00044 0.00038 -0.01312 -0.01270 -1.05942 D8 1.04631 -0.00067 0.00088 -0.01723 -0.01628 1.03003 D9 -3.13976 -0.00021 -0.00013 -0.00901 -0.00911 3.13431 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.00820 -0.00070 -0.00390 -0.01174 -0.01561 -1.02381 D12 1.00820 0.00070 0.00390 0.01174 0.01561 1.02381 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 0.019288 0.000450 NO RMS Force 0.003349 0.000300 NO Maximum Displacement 0.101284 0.001800 NO RMS Displacement 0.030014 0.001200 NO Predicted change in Energy=-1.332333D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.156749 -0.000000 -0.144632 2 6 0 -0.225981 -0.000000 1.371370 3 1 0 0.787691 -0.000000 1.784921 4 1 0 -0.750284 0.888294 1.738258 5 1 0 -0.750284 -0.888294 1.738258 6 8 0 -1.516217 0.000000 -0.640951 7 6 0 -1.657382 0.000000 -1.988364 8 6 0 -3.091576 0.000000 -2.420601 9 6 0 -3.357663 0.000000 -3.796399 10 6 0 -4.668882 0.000000 -4.257376 11 6 0 -5.704705 0.000000 -3.323757 12 6 0 -5.466124 0.000000 -1.950484 13 6 0 -4.150172 0.000000 -1.500650 14 1 0 -3.938401 0.000000 -0.438175 15 1 0 -6.302501 0.000000 -1.262740 16 7 0 -7.095938 0.000000 -3.803595 17 8 0 -7.295231 0.000000 -5.014274 18 8 0 -7.989967 0.000000 -2.953046 19 1 0 -4.899116 0.000000 -5.315440 20 1 0 -2.524853 0.000000 -4.491038 21 8 0 -0.721817 -0.000000 -2.762156 22 1 0 0.358274 -0.885438 -0.530620 23 1 0 0.358274 0.885438 -0.530620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517582 0.000000 3 H 2.148288 1.094785 0.000000 4 H 2.164862 1.094791 1.776685 0.000000 5 H 2.164862 1.094791 1.776685 1.776588 0.000000 6 O 1.447234 2.390428 3.345571 2.652613 2.652613 7 C 2.377235 3.651948 4.496227 3.936954 3.936954 8 C 3.713926 4.752966 5.721462 4.854568 4.854568 9 C 4.856053 6.042621 6.952344 6.182227 6.182227 10 C 6.105244 7.170924 8.141470 7.217486 7.217486 11 C 6.394267 7.215306 8.261344 7.138583 7.138583 12 C 5.608081 6.204339 7.284467 6.052689 6.052689 13 C 4.217370 4.862898 5.931059 4.778999 4.778999 14 H 3.793028 4.129953 5.222844 3.961063 3.961063 15 H 6.246634 6.622887 7.717452 6.373553 6.373553 16 N 7.844766 8.600964 9.663494 8.471631 8.471631 17 O 8.641258 9.526319 10.562323 9.445745 9.445745 18 O 8.321448 8.887072 9.974749 8.672394 8.672394 19 H 7.016217 8.157917 9.096972 8.231436 8.231436 20 H 4.949663 6.297034 7.096521 6.537759 6.537759 21 O 2.677823 4.163159 4.791088 4.587331 4.587331 22 H 1.094640 2.177825 2.515975 3.085909 2.525217 23 H 1.094640 2.177825 2.515975 2.525217 3.085909 6 7 8 9 10 6 O 0.000000 7 C 1.354788 0.000000 8 C 2.376744 1.497912 0.000000 9 C 3.653461 2.481924 1.401293 0.000000 10 C 4.797690 3.770616 2.421082 1.389890 0.000000 11 C 4.974021 4.261936 2.764803 2.394159 1.394480 12 C 4.161327 3.808930 2.420638 2.802322 2.440767 13 C 2.770704 2.540052 1.402475 2.428690 2.805103 14 H 2.430657 2.757922 2.155719 3.408068 3.888432 15 H 4.826504 4.701453 3.413309 3.884778 3.411240 16 N 6.413704 5.733494 4.236459 3.738282 2.469113 17 O 7.247273 6.398552 4.939418 4.121609 2.733240 18 O 6.874243 6.405641 4.927243 4.708448 3.568036 19 H 5.770169 4.645242 3.412813 2.164154 1.082823 20 H 3.980015 2.648751 2.146598 1.084479 2.156724 21 O 2.265079 1.214099 2.394247 2.831491 4.220782 22 H 2.076028 2.640433 4.032059 5.025684 6.320206 23 H 2.076028 2.640433 4.032059 5.025684 6.320206 11 12 13 14 15 11 C 0.000000 12 C 1.393843 0.000000 13 C 2.395891 1.390713 0.000000 14 H 3.383256 2.149656 1.083374 0.000000 15 H 2.145962 1.082829 2.165438 2.503773 0.000000 16 N 1.471657 2.467856 3.739130 4.614769 2.661858 17 O 2.321124 3.568254 4.715607 5.675297 3.880660 18 O 2.315135 2.715679 4.105299 4.768623 2.388446 19 H 2.148435 3.412393 3.887614 4.970985 4.288807 20 H 3.387330 3.886578 3.403540 4.292297 4.969158 21 O 5.014436 4.813238 3.653083 3.968287 5.778605 22 H 6.733894 6.060003 4.695854 4.387934 6.759137 23 H 6.733894 6.060003 4.695854 4.387934 6.759137 16 17 18 19 20 16 N 0.000000 17 O 1.226972 0.000000 18 O 1.233986 2.175159 0.000000 19 H 2.666778 2.414968 3.890278 0.000000 20 H 4.622488 4.798987 5.677401 2.513317 0.000000 21 O 6.458638 6.948511 7.270656 4.895822 2.497993 22 H 8.189117 8.914218 8.737578 7.163703 4.978085 23 H 8.189117 8.914218 8.737578 7.163703 4.978085 21 22 23 21 O 0.000000 22 H 2.632556 0.000000 23 H 2.632556 1.770877 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 2.855854 3.007405 0.000000 2 6 0 4.321166 2.612542 0.000000 3 1 0 4.943791 3.513038 0.000000 4 1 0 4.566221 2.021400 0.888294 5 1 0 4.566221 2.021400 -0.888294 6 8 0 2.077766 1.787133 0.000000 7 6 0 0.731649 1.940166 0.000000 8 6 0 0.000000 0.633097 0.000000 9 6 0 -1.400800 0.670281 -0.000000 10 6 0 -2.133964 -0.510509 -0.000000 11 6 0 -1.445965 -1.723452 -0.000000 12 6 0 -0.053568 -1.786948 -0.000000 13 6 0 0.669738 -0.599132 -0.000000 14 1 0 1.752877 -0.621713 0.000000 15 1 0 0.437409 -2.752070 -0.000000 16 7 0 -2.214818 -2.978297 -0.000000 17 8 0 -3.439973 -2.911539 -0.000000 18 8 0 -1.577320 -4.034857 -0.000000 19 1 0 -3.216781 -0.506907 -0.000000 20 1 0 -1.899279 1.633408 0.000000 21 8 0 0.178065 3.020713 0.000000 22 1 0 2.590147 3.593609 -0.885438 23 1 0 2.590147 3.593609 0.885438 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0929593 0.2860460 0.2524496 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 838.2258550818 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= 4.10D-04 NBF= 168 60 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 168 60 Initial guess from the checkpoint file: "/scratch/webmo-13362/556258/Gau-18454.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999995 -0.000000 -0.000000 0.003211 Ang= 0.37 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. 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) = -703.946980561 A.U. after 12 cycles NFock= 12 Conv=0.81D-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 0.000377320 -0.000000000 0.001009395 2 6 -0.000741321 0.000000000 -0.000873819 3 1 0.000123838 -0.000000000 0.000357074 4 1 0.000207249 -0.000062151 0.000195478 5 1 0.000207249 0.000062151 0.000195478 6 8 -0.002657144 0.000000000 -0.005380112 7 6 0.001201162 -0.000000000 0.003943883 8 6 0.000478076 -0.000000000 0.001999900 9 6 0.000465898 -0.000000000 -0.000084651 10 6 -0.000700326 0.000000000 -0.000329723 11 6 0.001891055 -0.000000000 -0.000747668 12 6 -0.000958383 0.000000000 0.000109102 13 6 0.000835446 -0.000000000 -0.000210685 14 1 0.000117083 -0.000000000 0.000128090 15 1 -0.000015161 -0.000000000 -0.000112200 16 7 -0.006676011 0.000000000 0.005766719 17 8 0.002653299 -0.000000000 -0.003816810 18 8 0.002997428 -0.000000000 -0.001053481 19 1 -0.000348326 0.000000000 -0.000063063 20 1 0.000152723 -0.000000000 0.000227483 21 8 0.000421955 -0.000000000 -0.000122412 22 1 -0.000016555 0.000365523 -0.000568989 23 1 -0.000016555 -0.000365523 -0.000568989 ------------------------------------------------------------------- Cartesian Forces: Max 0.006676011 RMS 0.001604016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005865830 RMS 0.000976166 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= -1.08D-03 DEPred=-1.33D-03 R= 8.13D-01 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 9.2779D-01 3.1179D-01 Trust test= 8.13D-01 RLast= 1.04D-01 DXMaxT set to 5.52D-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 0.01265 0.01345 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.05106 0.05445 0.05470 0.05611 Eigenvalues --- 0.10668 0.13478 0.15648 0.15992 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16073 0.21721 Eigenvalues --- 0.22043 0.22641 0.23724 0.24029 0.24850 Eigenvalues --- 0.25000 0.25000 0.25019 0.25682 0.27304 Eigenvalues --- 0.28393 0.29069 0.30794 0.32888 0.34785 Eigenvalues --- 0.34807 0.34809 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34846 0.38342 0.38591 Eigenvalues --- 0.41393 0.41766 0.41787 0.42837 0.48835 Eigenvalues --- 0.73742 0.77486 0.93684 RFO step: Lambda=-1.03502181D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.20389. Iteration 1 RMS(Cart)= 0.00615539 RMS(Int)= 0.00002184 Iteration 2 RMS(Cart)= 0.00002198 RMS(Int)= 0.00000399 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000399 ClnCor: largest displacement from symmetrization is 4.07D-08 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86781 -0.00012 -0.00022 -0.00117 -0.00139 2.86642 R2 2.73488 0.00005 -0.00312 0.00327 0.00016 2.73503 R3 2.06857 -0.00010 -0.00001 0.00004 0.00003 2.06860 R4 2.06857 -0.00010 -0.00001 0.00004 0.00003 2.06860 R5 2.06884 0.00025 0.00017 0.00045 0.00061 2.06946 R6 2.06886 -0.00008 0.00011 -0.00011 -0.00000 2.06885 R7 2.06886 -0.00008 0.00011 -0.00011 -0.00000 2.06885 R8 2.56018 -0.00587 -0.01056 -0.00094 -0.01150 2.54867 R9 2.83064 -0.00138 -0.00219 0.00011 -0.00207 2.82857 R10 2.29431 0.00040 -0.00071 0.00201 0.00130 2.29562 R11 2.64806 0.00005 -0.00090 0.00120 0.00029 2.64835 R12 2.65029 -0.00026 -0.00044 -0.00020 -0.00065 2.64965 R13 2.62651 0.00050 -0.00056 0.00124 0.00069 2.62720 R14 2.04937 -0.00003 -0.00018 0.00016 -0.00001 2.04935 R15 2.63518 -0.00033 -0.00086 0.00019 -0.00067 2.63451 R16 2.04624 0.00014 -0.00015 0.00026 0.00012 2.04636 R17 2.63398 -0.00003 -0.00069 0.00053 -0.00016 2.63383 R18 2.78103 0.00068 -0.00035 0.00471 0.00436 2.78539 R19 2.62807 0.00067 -0.00060 0.00158 0.00098 2.62905 R20 2.04625 -0.00006 -0.00039 0.00031 -0.00008 2.04617 R21 2.04728 0.00015 -0.00027 0.00056 0.00029 2.04757 R22 2.31864 0.00334 0.00099 0.00339 0.00438 2.32302 R23 2.33190 -0.00290 0.00374 -0.00868 -0.00494 2.32696 A1 1.87521 0.00005 0.00151 -0.00072 0.00080 1.87601 A2 1.95381 0.00050 0.00164 0.00359 0.00524 1.95904 A3 1.95381 0.00050 0.00164 0.00359 0.00524 1.95904 A4 1.89762 -0.00029 0.00050 -0.00309 -0.00258 1.89504 A5 1.89762 -0.00029 0.00050 -0.00309 -0.00258 1.89504 A6 1.88451 -0.00051 -0.00581 -0.00066 -0.00649 1.87802 A7 1.91252 0.00027 0.00191 -0.00086 0.00105 1.91357 A8 1.93544 0.00024 0.00053 0.00182 0.00234 1.93779 A9 1.93544 0.00024 0.00053 0.00182 0.00234 1.93779 A10 1.89319 -0.00031 -0.00068 -0.00201 -0.00268 1.89050 A11 1.89319 -0.00031 -0.00068 -0.00201 -0.00268 1.89050 A12 1.89303 -0.00016 -0.00172 0.00109 -0.00063 1.89240 A13 2.02523 -0.00141 -0.00215 0.00064 -0.00151 2.02372 A14 1.96791 -0.00246 -0.00697 -0.00010 -0.00708 1.96083 A15 2.15745 0.00103 0.00370 0.00015 0.00385 2.16130 A16 2.15783 0.00143 0.00328 -0.00005 0.00323 2.16106 A17 2.05457 -0.00027 -0.00043 -0.00155 -0.00198 2.05258 A18 2.13343 0.00001 0.00107 0.00056 0.00163 2.13506 A19 2.09519 0.00026 -0.00063 0.00099 0.00036 2.09554 A20 2.09991 -0.00015 0.00020 -0.00002 0.00018 2.10009 A21 2.07493 -0.00021 -0.00126 -0.00092 -0.00218 2.07275 A22 2.10834 0.00035 0.00106 0.00094 0.00200 2.11034 A23 2.06998 -0.00022 0.00021 -0.00152 -0.00131 2.06867 A24 2.12312 0.00044 0.00133 0.00164 0.00298 2.12610 A25 2.09009 -0.00023 -0.00155 -0.00013 -0.00167 2.08842 A26 2.13233 0.00054 -0.00007 0.00200 0.00193 2.13426 A27 2.07592 -0.00086 -0.00134 -0.00054 -0.00187 2.07404 A28 2.07494 0.00032 0.00141 -0.00146 -0.00005 2.07488 A29 2.07219 -0.00040 -0.00035 -0.00086 -0.00121 2.07098 A30 2.08697 0.00010 -0.00086 0.00079 -0.00007 2.08690 A31 2.12403 0.00030 0.00121 0.00006 0.00128 2.12530 A32 2.09677 -0.00004 0.00065 -0.00060 0.00005 2.09683 A33 2.08949 -0.00007 -0.00117 0.00090 -0.00027 2.08923 A34 2.09692 0.00011 0.00052 -0.00030 0.00022 2.09713 A35 2.06607 -0.00399 -0.00625 -0.00724 -0.01349 2.05258 A36 2.04899 0.00048 -0.00118 0.00415 0.00297 2.05196 A37 2.16813 0.00352 0.00744 0.00308 0.01052 2.17865 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05214 -0.00006 0.00073 -0.00191 -0.00118 -1.05332 D3 1.05214 0.00006 -0.00073 0.00191 0.00118 1.05332 D4 1.05942 0.00003 -0.00259 0.00215 -0.00043 1.05899 D5 -3.13431 -0.00003 -0.00186 0.00024 -0.00161 -3.13592 D6 -1.03003 0.00009 -0.00332 0.00406 0.00075 -1.02929 D7 -1.05942 -0.00003 0.00259 -0.00215 0.00043 -1.05899 D8 1.03003 -0.00009 0.00332 -0.00406 -0.00075 1.02929 D9 3.13431 0.00003 0.00186 -0.00024 0.00161 3.13592 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.02381 0.00046 0.00318 0.00211 0.00528 -1.01852 D12 1.02381 -0.00046 -0.00318 -0.00211 -0.00528 1.01852 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 0.005866 0.000450 NO RMS Force 0.000976 0.000300 NO Maximum Displacement 0.031600 0.001800 NO RMS Displacement 0.006162 0.001200 NO Predicted change in Energy=-1.228626D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.161556 -0.000000 -0.148136 2 6 0 -0.233739 -0.000000 1.366990 3 1 0 0.778978 -0.000000 1.783726 4 1 0 -0.757378 0.888093 1.735308 5 1 0 -0.757378 -0.888093 1.735308 6 8 0 -1.519722 0.000000 -0.648250 7 6 0 -1.654511 0.000000 -1.990199 8 6 0 -3.088858 0.000000 -2.418107 9 6 0 -3.356095 0.000000 -3.793841 10 6 0 -4.667948 0.000000 -4.254110 11 6 0 -5.701696 0.000000 -3.318723 12 6 0 -5.463110 0.000000 -1.945536 13 6 0 -4.146118 0.000000 -1.497143 14 1 0 -3.932788 0.000000 -0.434824 15 1 0 -6.299489 0.000000 -1.257864 16 7 0 -7.095141 0.000000 -3.799223 17 8 0 -7.278509 0.000000 -5.014759 18 8 0 -7.989738 0.000000 -2.953071 19 1 0 -4.902013 0.000000 -5.311395 20 1 0 -2.522340 0.000000 -4.487333 21 8 0 -0.718080 -0.000000 -2.764027 22 1 0 0.353812 -0.883356 -0.538451 23 1 0 0.353812 0.883356 -0.538451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516844 0.000000 3 H 2.148650 1.095110 0.000000 4 H 2.165889 1.094790 1.775231 0.000000 5 H 2.165889 1.094790 1.775231 1.776186 0.000000 6 O 1.447317 2.390595 3.346420 2.655415 2.655415 7 C 2.371098 3.645450 4.490476 3.933568 3.933568 8 C 3.704303 4.741167 5.711003 4.845138 4.845138 9 C 4.847292 6.031855 6.943204 6.173616 6.173616 10 C 6.096440 7.159537 8.131695 7.207940 7.207940 11 C 6.383241 7.201004 8.248280 7.125884 7.125884 12 C 5.597957 6.190246 7.271249 6.039970 6.039970 13 C 4.206727 4.848707 5.917826 4.766655 4.766655 14 H 3.782113 4.114547 5.207947 3.947330 3.947330 15 H 6.237444 6.609325 7.704282 6.361036 6.361036 16 N 7.836136 8.588864 9.652516 8.460909 8.460909 17 O 8.621777 9.505551 10.542414 9.427474 9.427474 18 O 8.315532 8.877975 9.966324 8.664677 8.664677 19 H 7.009363 8.148227 9.089247 8.223305 8.223305 20 H 4.939831 6.285761 7.086951 6.528787 6.528787 21 O 2.674435 4.159313 4.787822 4.586313 4.586313 22 H 1.094654 2.180880 2.520633 3.089135 2.530760 23 H 1.094654 2.180880 2.520633 2.530760 3.089135 6 7 8 9 10 6 O 0.000000 7 C 1.348700 0.000000 8 C 2.365287 1.496816 0.000000 9 C 3.642390 2.479620 1.401449 0.000000 10 C 4.786810 3.769098 2.421659 1.390254 0.000000 11 C 4.961888 4.259658 2.763699 2.393236 1.394124 12 C 4.151297 3.808862 2.420826 2.802810 2.441679 13 C 2.760177 2.539923 1.402132 2.428777 2.805918 14 H 2.422487 2.758575 2.155372 3.408162 3.889396 15 H 4.818486 4.702354 3.413842 3.885196 3.411659 16 N 6.404212 5.733500 4.237662 3.739050 2.469451 17 O 7.227035 6.385713 4.929075 4.108038 2.719121 18 O 6.868283 6.407981 4.929991 4.709304 3.567491 19 H 5.760626 4.645064 3.414476 2.166295 1.082885 20 H 3.967846 2.643635 2.145376 1.084472 2.158247 21 O 2.262551 1.214789 2.395881 2.831896 4.221588 22 H 2.074247 2.630826 4.020622 5.014109 6.309082 23 H 2.074247 2.630826 4.020622 5.014109 6.309082 11 12 13 14 15 11 C 0.000000 12 C 1.393760 0.000000 13 C 2.395408 1.391232 0.000000 14 H 3.383180 2.150380 1.083527 0.000000 15 H 2.145810 1.082784 2.166624 2.505727 0.000000 16 N 1.473964 2.469753 3.741164 4.617321 2.662999 17 O 2.315789 3.565923 4.710149 5.671830 3.882363 18 O 2.317075 2.720105 4.110126 4.774977 2.393881 19 H 2.147146 3.412307 3.888432 4.971956 4.287663 20 H 3.387322 3.887013 3.402631 4.290943 4.969540 21 O 5.014390 4.815105 3.654646 3.969827 5.781059 22 H 6.721563 6.049528 4.684952 4.377898 6.750132 23 H 6.721563 6.049528 4.684952 4.377898 6.750132 16 17 18 19 20 16 N 0.000000 17 O 1.229290 0.000000 18 O 1.231372 2.180918 0.000000 19 H 2.663921 2.394938 3.885324 0.000000 20 H 4.624284 4.785324 5.678592 2.518318 0.000000 21 O 6.460536 6.935778 7.274114 4.898406 2.495022 22 H 8.179232 8.892130 8.730723 7.154370 4.964498 23 H 8.179232 8.892130 8.730723 7.154370 4.964498 21 22 23 21 O 0.000000 22 H 2.623444 0.000000 23 H 2.623444 1.766712 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 2.838946 3.013340 0.000000 2 6 0 4.304333 2.621601 0.000000 3 1 0 4.926286 3.522954 0.000000 4 1 0 4.553272 2.031782 0.888093 5 1 0 4.553272 2.031782 -0.888093 6 8 0 2.062277 1.792065 0.000000 7 6 0 0.722255 1.944824 0.000000 8 6 0 0.000000 0.633792 0.000000 9 6 0 -1.401117 0.664276 0.000000 10 6 0 -2.129029 -0.520186 -0.000000 11 6 0 -1.434051 -1.728734 -0.000000 12 6 0 -0.041496 -1.786678 -0.000000 13 6 0 0.675900 -0.594676 -0.000000 14 1 0 1.759297 -0.611400 -0.000000 15 1 0 0.453239 -2.749829 -0.000000 16 7 0 -2.199031 -2.988644 -0.000000 17 8 0 -3.425812 -2.910159 -0.000000 18 8 0 -1.561760 -4.042287 -0.000000 19 1 0 -3.211904 -0.524793 -0.000000 20 1 0 -1.902096 1.626097 0.000000 21 8 0 0.164533 3.024017 0.000000 22 1 0 2.566758 3.599738 -0.883356 23 1 0 2.566758 3.599738 0.883356 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0898387 0.2868817 0.2530526 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 838.7725544575 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= 4.10D-04 NBF= 168 60 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 168 60 Initial guess from the checkpoint file: "/scratch/webmo-13362/556258/Gau-18454.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 -0.000000 -0.000000 -0.001940 Ang= -0.22 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. 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) = -703.947115653 A.U. after 12 cycles NFock= 12 Conv=0.33D-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 0.000621210 -0.000000000 0.000272402 2 6 -0.000057547 0.000000000 -0.000169456 3 1 0.000061200 -0.000000000 0.000115328 4 1 0.000073843 -0.000015351 -0.000072008 5 1 0.000073843 0.000015351 -0.000072008 6 8 -0.000793575 0.000000000 -0.001281322 7 6 0.000083869 0.000000000 0.000881324 8 6 0.000042900 -0.000000000 0.000115030 9 6 0.000024516 -0.000000000 -0.000079702 10 6 -0.000103034 0.000000000 -0.000159698 11 6 0.000629840 -0.000000000 0.000090324 12 6 -0.000388905 0.000000000 -0.000219039 13 6 0.000350771 -0.000000000 0.000156124 14 1 0.000018860 -0.000000000 0.000014068 15 1 -0.000007953 0.000000000 0.000023768 16 7 -0.001056351 0.000000000 0.001582315 17 8 -0.000292720 0.000000000 -0.000653017 18 8 0.000847273 -0.000000000 -0.000975969 19 1 -0.000021221 0.000000000 0.000056391 20 1 0.000029152 -0.000000000 0.000044957 21 8 -0.000026073 0.000000000 0.000193751 22 1 -0.000054949 0.000031724 0.000068219 23 1 -0.000054949 -0.000031724 0.000068219 ------------------------------------------------------------------- Cartesian Forces: Max 0.001582315 RMS 0.000385634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001286280 RMS 0.000210772 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= -1.35D-04 DEPred=-1.23D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.88D-02 DXNew= 9.2779D-01 8.6285D-02 Trust test= 1.10D+00 RLast= 2.88D-02 DXMaxT set to 5.52D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00230 0.00230 0.00237 0.00237 0.00281 Eigenvalues --- 0.00369 0.00369 0.01265 0.01345 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.05078 0.05392 0.05447 0.05598 Eigenvalues --- 0.10799 0.13490 0.15614 0.15979 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16090 0.21509 Eigenvalues --- 0.22055 0.22477 0.23361 0.24011 0.24607 Eigenvalues --- 0.25000 0.25004 0.25030 0.25855 0.27759 Eigenvalues --- 0.28691 0.29683 0.30307 0.31938 0.34779 Eigenvalues --- 0.34797 0.34807 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34814 0.34854 0.38337 0.38592 Eigenvalues --- 0.40807 0.41667 0.41777 0.42043 0.48194 Eigenvalues --- 0.68202 0.77338 0.92333 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-1.22438688D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07760 -0.07760 Iteration 1 RMS(Cart)= 0.00101271 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000020 ClnCor: largest displacement from symmetrization is 2.43D-08 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86642 -0.00020 -0.00011 -0.00083 -0.00094 2.86548 R2 2.73503 0.00069 0.00001 0.00235 0.00236 2.73739 R3 2.06860 -0.00008 0.00000 -0.00021 -0.00021 2.06838 R4 2.06860 -0.00008 0.00000 -0.00021 -0.00021 2.06838 R5 2.06946 0.00010 0.00005 0.00028 0.00033 2.06979 R6 2.06885 -0.00007 -0.00000 -0.00020 -0.00020 2.06865 R7 2.06885 -0.00007 -0.00000 -0.00020 -0.00020 2.06865 R8 2.54867 -0.00108 -0.00089 -0.00243 -0.00333 2.54535 R9 2.82857 -0.00007 -0.00016 -0.00006 -0.00022 2.82835 R10 2.29562 -0.00014 0.00010 -0.00015 -0.00005 2.29557 R11 2.64835 0.00015 0.00002 0.00037 0.00039 2.64875 R12 2.64965 -0.00008 -0.00005 -0.00022 -0.00027 2.64938 R13 2.62720 0.00017 0.00005 0.00032 0.00038 2.62758 R14 2.04935 -0.00001 -0.00000 -0.00002 -0.00002 2.04934 R15 2.63451 0.00001 -0.00005 0.00001 -0.00004 2.63447 R16 2.04636 -0.00005 0.00001 -0.00018 -0.00017 2.04618 R17 2.63383 -0.00007 -0.00001 -0.00026 -0.00027 2.63356 R18 2.78539 0.00049 0.00034 0.00196 0.00230 2.78769 R19 2.62905 0.00029 0.00008 0.00063 0.00070 2.62975 R20 2.04617 0.00002 -0.00001 0.00009 0.00009 2.04625 R21 2.04757 0.00002 0.00002 0.00004 0.00006 2.04763 R22 2.32302 0.00069 0.00034 0.00096 0.00130 2.32433 R23 2.32696 -0.00129 -0.00038 -0.00159 -0.00197 2.32498 A1 1.87601 0.00012 0.00006 0.00030 0.00036 1.87637 A2 1.95904 -0.00006 0.00041 -0.00046 -0.00005 1.95899 A3 1.95904 -0.00006 0.00041 -0.00046 -0.00005 1.95899 A4 1.89504 -0.00003 -0.00020 -0.00012 -0.00032 1.89472 A5 1.89504 -0.00003 -0.00020 -0.00012 -0.00032 1.89472 A6 1.87802 0.00006 -0.00050 0.00085 0.00035 1.87837 A7 1.91357 0.00014 0.00008 0.00066 0.00074 1.91432 A8 1.93779 -0.00008 0.00018 -0.00050 -0.00032 1.93747 A9 1.93779 -0.00008 0.00018 -0.00050 -0.00032 1.93747 A10 1.89050 -0.00003 -0.00021 -0.00018 -0.00039 1.89012 A11 1.89050 -0.00003 -0.00021 -0.00018 -0.00039 1.89012 A12 1.89240 0.00009 -0.00005 0.00070 0.00066 1.89305 A13 2.02372 -0.00023 -0.00012 -0.00069 -0.00080 2.02292 A14 1.96083 0.00001 -0.00055 0.00056 0.00002 1.96084 A15 2.16130 -0.00016 0.00030 -0.00080 -0.00050 2.16079 A16 2.16106 0.00015 0.00025 0.00024 0.00049 2.16155 A17 2.05258 0.00009 -0.00015 0.00034 0.00019 2.05277 A18 2.13506 -0.00012 0.00013 -0.00052 -0.00039 2.13467 A19 2.09554 0.00003 0.00003 0.00018 0.00021 2.09575 A20 2.10009 0.00002 0.00001 0.00013 0.00015 2.10024 A21 2.07275 -0.00007 -0.00017 -0.00035 -0.00052 2.07223 A22 2.11034 0.00004 0.00016 0.00022 0.00038 2.11072 A23 2.06867 -0.00008 -0.00010 -0.00042 -0.00053 2.06814 A24 2.12610 0.00008 0.00023 0.00034 0.00057 2.12667 A25 2.08842 0.00001 -0.00013 0.00008 -0.00005 2.08837 A26 2.13426 0.00008 0.00015 0.00036 0.00051 2.13476 A27 2.07404 0.00020 -0.00015 0.00110 0.00095 2.07500 A28 2.07488 -0.00028 -0.00000 -0.00146 -0.00146 2.07343 A29 2.07098 0.00002 -0.00009 0.00012 0.00002 2.07100 A30 2.08690 0.00000 -0.00001 0.00012 0.00012 2.08702 A31 2.12530 -0.00002 0.00010 -0.00024 -0.00014 2.12516 A32 2.09683 -0.00007 0.00000 -0.00036 -0.00036 2.09647 A33 2.08923 0.00002 -0.00002 0.00016 0.00014 2.08936 A34 2.09713 0.00005 0.00002 0.00020 0.00022 2.09735 A35 2.05258 0.00020 -0.00105 0.00115 0.00011 2.05269 A36 2.05196 0.00005 0.00023 0.00037 0.00060 2.05256 A37 2.17865 -0.00025 0.00082 -0.00152 -0.00071 2.17794 D1 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D2 -1.05332 -0.00000 -0.00009 -0.00011 -0.00020 -1.05352 D3 1.05332 0.00000 0.00009 0.00011 0.00020 1.05352 D4 1.05899 -0.00001 -0.00003 0.00023 0.00019 1.05918 D5 -3.13592 -0.00001 -0.00012 0.00012 -0.00001 -3.13593 D6 -1.02929 -0.00000 0.00006 0.00034 0.00039 -1.02889 D7 -1.05899 0.00001 0.00003 -0.00023 -0.00019 -1.05918 D8 1.02929 0.00000 -0.00006 -0.00034 -0.00039 1.02889 D9 3.13592 0.00001 0.00012 -0.00012 0.00001 3.13593 D10 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D11 -1.01852 -0.00002 0.00041 -0.00044 -0.00003 -1.01856 D12 1.01852 0.00002 -0.00041 0.00044 0.00003 1.01856 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 0.001286 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.004706 0.001800 NO RMS Displacement 0.001013 0.001200 YES Predicted change in Energy=-6.122146D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.161678 -0.000000 -0.148207 2 6 0 -0.232988 -0.000000 1.366460 3 1 0 0.779815 -0.000000 1.783448 4 1 0 -0.756237 0.888216 1.734719 5 1 0 -0.756237 -0.888216 1.734719 6 8 0 -1.521113 0.000000 -0.648484 7 6 0 -1.654915 0.000000 -1.988762 8 6 0 -3.088887 0.000000 -2.417527 9 6 0 -3.355568 0.000000 -3.793580 10 6 0 -4.667342 0.000000 -4.254675 11 6 0 -5.701123 0.000000 -3.319359 12 6 0 -5.463333 0.000000 -1.946177 13 6 0 -4.146250 0.000000 -1.496896 14 1 0 -3.933300 0.000000 -0.434468 15 1 0 -6.300052 0.000000 -1.258846 16 7 0 -7.096149 0.000000 -3.799002 17 8 0 -7.280842 0.000000 -5.015036 18 8 0 -7.989737 0.000000 -2.953301 19 1 0 -4.901380 0.000000 -5.311873 20 1 0 -2.521159 0.000000 -4.486270 21 8 0 -0.717646 -0.000000 -2.761537 22 1 0 0.353257 -0.883378 -0.538728 23 1 0 0.353257 0.883378 -0.538728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516345 0.000000 3 H 2.148884 1.095285 0.000000 4 H 2.165142 1.094683 1.775038 0.000000 5 H 2.165142 1.094683 1.775038 1.776432 0.000000 6 O 1.448565 2.391499 3.347920 2.655866 2.655866 7 C 2.370106 3.644090 4.489709 3.932031 3.932031 8 C 3.703831 4.740751 5.710959 4.844722 4.844722 9 C 4.846615 6.031295 6.942956 6.173131 6.173131 10 C 6.096236 7.159655 8.132064 7.208226 7.208226 11 C 6.382919 7.201208 8.248709 7.126327 7.126327 12 C 5.598236 6.191129 7.272346 6.041083 6.041083 13 C 4.206635 4.848961 5.918342 4.767017 4.767017 14 H 3.782470 4.115295 5.208897 3.948168 3.948168 15 H 6.238041 6.610711 7.705847 6.362723 6.362723 16 N 7.836785 8.589818 9.653733 8.462002 8.462002 17 O 8.623719 9.507668 10.544837 9.429666 9.429666 18 O 8.315471 8.878485 9.967038 8.665448 8.665448 19 H 7.009153 8.148253 9.089531 8.223479 8.223479 20 H 4.938212 6.284121 7.085605 6.527219 6.527219 21 O 2.671814 4.156351 4.785319 4.583311 4.583311 22 H 1.094542 2.180317 2.520876 3.088380 2.529736 23 H 1.094542 2.180317 2.520876 2.529736 3.088380 6 7 8 9 10 6 O 0.000000 7 C 1.346940 0.000000 8 C 2.363774 1.496701 0.000000 9 C 3.640996 2.479836 1.401657 0.000000 10 C 4.785747 3.769493 2.422114 1.390453 0.000000 11 C 4.960449 4.259376 2.763527 2.393014 1.394101 12 C 4.150314 3.808656 2.420778 2.802779 2.441877 13 C 2.758831 2.539425 1.401991 2.428978 2.806579 14 H 2.421663 2.758055 2.155356 3.408432 3.890090 15 H 4.817759 4.702135 3.413814 3.885211 3.411851 16 N 6.403655 5.734456 4.238705 3.740585 2.471182 17 O 7.227811 6.388222 4.931485 4.110928 2.721861 18 O 6.866970 6.407831 4.930049 4.709733 3.568176 19 H 5.759636 4.645708 3.415022 2.166737 1.082794 20 H 3.965941 2.643468 2.145230 1.084462 2.158643 21 O 2.260652 1.214765 2.396064 2.832621 4.222507 22 H 2.075010 2.629774 4.019776 5.012964 6.308331 23 H 2.075010 2.629774 4.019776 5.012964 6.308331 11 12 13 14 15 11 C 0.000000 12 C 1.393618 0.000000 13 C 2.395621 1.391604 0.000000 14 H 3.383459 2.150876 1.083560 0.000000 15 H 2.145793 1.082831 2.166917 2.506215 0.000000 16 N 1.475180 2.469625 3.741871 4.617760 2.661985 17 O 2.317506 3.566684 4.712004 5.673416 3.882127 18 O 2.317704 2.719745 4.110171 4.774851 2.392951 19 H 2.147022 3.412287 3.888994 4.972551 4.287576 20 H 3.387307 3.886960 3.402540 4.290832 4.969536 21 O 5.014599 4.815221 3.654400 3.969342 5.781118 22 H 6.720698 6.049297 4.684443 4.377876 6.750218 23 H 6.720698 6.049297 4.684443 4.377876 6.750218 16 17 18 19 20 16 N 0.000000 17 O 1.229980 0.000000 18 O 1.230329 2.180203 0.000000 19 H 2.665669 2.397905 3.885976 0.000000 20 H 4.626323 4.788964 5.679378 2.519340 0.000000 21 O 6.462324 6.939294 7.274618 4.899780 2.495468 22 H 8.179450 8.893658 8.730181 7.153635 4.962430 23 H 8.179450 8.893658 8.730181 7.153635 4.962430 21 22 23 21 O 0.000000 22 H 2.620700 0.000000 23 H 2.620700 1.766757 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 2.836520 3.015580 -0.000000 2 6 0 4.301934 2.625880 -0.000000 3 1 0 4.923481 3.527727 -0.000000 4 1 0 4.551335 2.036641 0.888216 5 1 0 4.551335 2.036641 -0.888216 6 8 0 2.060331 1.792521 -0.000000 7 6 0 0.722038 1.944895 -0.000000 8 6 0 0.000000 0.633875 -0.000000 9 6 0 -1.401334 0.663927 -0.000000 10 6 0 -2.129156 -0.520824 -0.000000 11 6 0 -1.433355 -1.728872 0.000000 12 6 0 -0.040931 -1.786557 0.000000 13 6 0 0.676465 -0.594121 0.000000 14 1 0 1.759902 -0.610434 0.000000 15 1 0 0.454115 -2.749600 0.000000 16 7 0 -2.196895 -2.991077 0.000000 17 8 0 -3.424501 -2.914694 0.000000 18 8 0 -1.559068 -4.043164 0.000000 19 1 0 -3.211936 -0.526229 -0.000000 20 1 0 -1.902106 1.625844 -0.000000 21 8 0 0.164720 3.024270 -0.000000 22 1 0 2.563602 3.601396 -0.883378 23 1 0 2.563602 3.601396 0.883378 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0914476 0.2868074 0.2530185 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 838.7755377026 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= 4.10D-04 NBF= 168 60 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 168 60 Initial guess from the checkpoint file: "/scratch/webmo-13362/556258/Gau-18454.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000351 Ang= -0.04 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') 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) = -703.947121127 A.U. after 9 cycles NFock= 9 Conv=0.64D-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 0.000293148 -0.000000000 0.000047261 2 6 -0.000044439 0.000000000 0.000033052 3 1 -0.000009260 0.000000000 -0.000012905 4 1 0.000001818 0.000000208 0.000008180 5 1 0.000001818 -0.000000208 0.000008180 6 8 -0.000052264 0.000000000 0.000256208 7 6 -0.000052955 0.000000000 0.000034377 8 6 -0.000046542 0.000000000 -0.000158804 9 6 -0.000071939 0.000000000 0.000003199 10 6 -0.000045334 0.000000000 -0.000000147 11 6 0.000042619 -0.000000000 0.000038144 12 6 -0.000086633 0.000000000 -0.000027116 13 6 0.000023834 -0.000000000 0.000034464 14 1 -0.000008127 0.000000000 -0.000011460 15 1 0.000013216 -0.000000000 -0.000003500 16 7 -0.000172099 0.000000000 0.000049896 17 8 0.000120310 -0.000000000 0.000053047 18 8 0.000169525 -0.000000000 -0.000077113 19 1 -0.000011923 0.000000000 -0.000024998 20 1 0.000010298 -0.000000000 0.000003270 21 8 0.000076512 -0.000000000 -0.000244808 22 1 -0.000075791 0.000018416 -0.000004213 23 1 -0.000075791 -0.000018416 -0.000004213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293148 RMS 0.000073743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000334187 RMS 0.000060045 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= -5.47D-06 DEPred=-6.12D-06 R= 8.94D-01 TightC=F SS= 1.41D+00 RLast= 6.24D-03 DXNew= 9.2779D-01 1.8713D-02 Trust test= 8.94D-01 RLast= 6.24D-03 DXMaxT set to 5.52D-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 0.01266 0.01345 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.05076 0.05359 0.05442 0.05596 Eigenvalues --- 0.10734 0.13491 0.15506 0.15949 0.15996 Eigenvalues --- 0.16000 0.16000 0.16003 0.16125 0.20460 Eigenvalues --- 0.22001 0.22214 0.23082 0.23839 0.24610 Eigenvalues --- 0.24955 0.25001 0.25391 0.26059 0.27481 Eigenvalues --- 0.28968 0.29535 0.30906 0.34400 0.34729 Eigenvalues --- 0.34802 0.34808 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34858 0.35761 0.38434 0.38589 Eigenvalues --- 0.41439 0.41763 0.41816 0.43445 0.47544 Eigenvalues --- 0.65920 0.79517 0.90761 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-1.04774109D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95137 0.07146 -0.02283 Iteration 1 RMS(Cart)= 0.00032809 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 3.17D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86548 0.00004 0.00001 0.00003 0.00004 2.86552 R2 2.73739 0.00011 -0.00011 0.00057 0.00046 2.73785 R3 2.06838 -0.00005 0.00001 -0.00015 -0.00014 2.06825 R4 2.06838 -0.00005 0.00001 -0.00015 -0.00014 2.06825 R5 2.06979 -0.00001 -0.00000 -0.00001 -0.00001 2.06978 R6 2.06865 0.00000 0.00001 -0.00002 -0.00001 2.06864 R7 2.06865 0.00000 0.00001 -0.00002 -0.00001 2.06864 R8 2.54535 0.00033 -0.00010 0.00071 0.00061 2.54596 R9 2.82835 0.00009 -0.00004 0.00027 0.00023 2.82859 R10 2.29557 0.00021 0.00003 0.00022 0.00025 2.29582 R11 2.64875 -0.00000 -0.00001 0.00002 0.00001 2.64876 R12 2.64938 0.00003 -0.00000 0.00003 0.00003 2.64941 R13 2.62758 -0.00005 -0.00000 -0.00009 -0.00009 2.62748 R14 2.04934 0.00001 0.00000 0.00001 0.00001 2.04935 R15 2.63447 -0.00006 -0.00001 -0.00015 -0.00016 2.63431 R16 2.04618 0.00003 0.00001 0.00004 0.00005 2.04624 R17 2.63356 -0.00005 0.00001 -0.00015 -0.00014 2.63341 R18 2.78769 -0.00012 -0.00001 -0.00017 -0.00018 2.78750 R19 2.62975 0.00002 -0.00001 0.00009 0.00008 2.62983 R20 2.04625 -0.00001 -0.00001 -0.00002 -0.00002 2.04623 R21 2.04763 -0.00001 0.00000 -0.00003 -0.00003 2.04760 R22 2.32433 -0.00007 0.00004 0.00001 0.00005 2.32437 R23 2.32498 -0.00018 -0.00002 -0.00041 -0.00042 2.32456 A1 1.87637 -0.00002 0.00000 -0.00019 -0.00019 1.87618 A2 1.95899 0.00003 0.00012 0.00012 0.00024 1.95924 A3 1.95899 0.00003 0.00012 0.00012 0.00024 1.95924 A4 1.89472 -0.00003 -0.00004 -0.00034 -0.00039 1.89433 A5 1.89472 -0.00003 -0.00004 -0.00034 -0.00039 1.89433 A6 1.87837 0.00001 -0.00017 0.00060 0.00043 1.87880 A7 1.91432 -0.00002 -0.00001 -0.00006 -0.00007 1.91424 A8 1.93747 0.00001 0.00007 -0.00002 0.00005 1.93752 A9 1.93747 0.00001 0.00007 -0.00002 0.00005 1.93752 A10 1.89012 0.00000 -0.00004 0.00000 -0.00004 1.89007 A11 1.89012 0.00000 -0.00004 0.00000 -0.00004 1.89007 A12 1.89305 -0.00001 -0.00005 0.00009 0.00005 1.89310 A13 2.02292 0.00009 0.00000 0.00021 0.00021 2.02313 A14 1.96084 0.00006 -0.00016 0.00033 0.00017 1.96101 A15 2.16079 0.00013 0.00011 0.00033 0.00044 2.16123 A16 2.16155 -0.00019 0.00005 -0.00066 -0.00061 2.16094 A17 2.05277 0.00002 -0.00005 0.00010 0.00005 2.05282 A18 2.13467 -0.00002 0.00006 -0.00017 -0.00011 2.13455 A19 2.09575 0.00000 -0.00000 0.00007 0.00006 2.09581 A20 2.10024 0.00001 -0.00000 0.00002 0.00002 2.10026 A21 2.07223 -0.00001 -0.00002 -0.00006 -0.00009 2.07214 A22 2.11072 0.00001 0.00003 0.00004 0.00007 2.11079 A23 2.06814 -0.00003 -0.00000 -0.00017 -0.00018 2.06796 A24 2.12667 0.00002 0.00004 0.00010 0.00014 2.12681 A25 2.08837 0.00001 -0.00004 0.00007 0.00004 2.08841 A26 2.13476 0.00008 0.00002 0.00032 0.00034 2.13510 A27 2.07500 -0.00012 -0.00009 -0.00026 -0.00035 2.07465 A28 2.07343 0.00004 0.00007 -0.00006 0.00001 2.07344 A29 2.07100 -0.00004 -0.00003 -0.00014 -0.00017 2.07083 A30 2.08702 0.00003 -0.00001 0.00014 0.00013 2.08715 A31 2.12516 0.00002 0.00004 0.00000 0.00004 2.12520 A32 2.09647 -0.00002 0.00002 -0.00009 -0.00007 2.09640 A33 2.08936 0.00001 -0.00001 0.00008 0.00007 2.08943 A34 2.09735 0.00000 -0.00001 0.00001 0.00000 2.09736 A35 2.05269 -0.00013 -0.00031 -0.00015 -0.00047 2.05222 A36 2.05256 -0.00001 0.00004 -0.00002 0.00002 2.05258 A37 2.17794 0.00013 0.00027 0.00017 0.00045 2.17839 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.05352 -0.00000 -0.00002 -0.00005 -0.00007 -1.05359 D3 1.05352 0.00000 0.00002 0.00005 0.00007 1.05359 D4 1.05918 0.00003 -0.00002 0.00048 0.00046 1.05964 D5 -3.13593 0.00002 -0.00004 0.00043 0.00039 -3.13554 D6 -1.02889 0.00003 -0.00000 0.00053 0.00052 -1.02837 D7 -1.05918 -0.00003 0.00002 -0.00048 -0.00046 -1.05964 D8 1.02889 -0.00003 0.00000 -0.00053 -0.00052 1.02837 D9 3.13593 -0.00002 0.00004 -0.00043 -0.00039 3.13554 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.01856 0.00001 0.00012 -0.00017 -0.00004 -1.01860 D12 1.01856 -0.00001 -0.00012 0.00017 0.00004 1.01860 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 0.000334 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.001604 0.001800 YES RMS Displacement 0.000328 0.001200 YES Predicted change in Energy=-5.227264D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5163 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -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) 1.3469 -DE/DX = 0.0003 ! ! R9 R(7,8) 1.4967 -DE/DX = 0.0001 ! ! R10 R(7,21) 1.2148 -DE/DX = 0.0002 ! ! R11 R(8,9) 1.4017 -DE/DX = 0.0 ! ! R12 R(8,13) 1.402 -DE/DX = 0.0 ! ! R13 R(9,10) 1.3905 -DE/DX = 0.0 ! ! R14 R(9,20) 1.0845 -DE/DX = 0.0 ! ! R15 R(10,11) 1.3941 -DE/DX = -0.0001 ! ! R16 R(10,19) 1.0828 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3936 -DE/DX = 0.0 ! ! R18 R(11,16) 1.4752 -DE/DX = -0.0001 ! ! R19 R(12,13) 1.3916 -DE/DX = 0.0 ! ! R20 R(12,15) 1.0828 -DE/DX = 0.0 ! ! R21 R(13,14) 1.0836 -DE/DX = 0.0 ! ! R22 R(16,17) 1.23 -DE/DX = -0.0001 ! ! R23 R(16,18) 1.2303 -DE/DX = -0.0002 ! ! A1 A(2,1,6) 107.5083 -DE/DX = 0.0 ! ! A2 A(2,1,22) 112.242 -DE/DX = 0.0 ! ! A3 A(2,1,23) 112.242 -DE/DX = 0.0 ! ! A4 A(6,1,22) 108.5595 -DE/DX = 0.0 ! ! A5 A(6,1,23) 108.5595 -DE/DX = 0.0 ! ! A6 A(22,1,23) 107.6224 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.6823 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.0089 -DE/DX = 0.0 ! ! A9 A(1,2,5) 111.0089 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.2957 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.2957 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.4641 -DE/DX = 0.0 ! ! A13 A(1,6,7) 115.9049 -DE/DX = 0.0001 ! ! A14 A(6,7,8) 112.348 -DE/DX = 0.0001 ! ! A15 A(6,7,21) 123.8044 -DE/DX = 0.0001 ! ! A16 A(8,7,21) 123.8476 -DE/DX = -0.0002 ! ! A17 A(7,8,9) 117.615 -DE/DX = 0.0 ! ! A18 A(7,8,13) 122.3074 -DE/DX = 0.0 ! ! A19 A(9,8,13) 120.0776 -DE/DX = 0.0 ! ! A20 A(8,9,10) 120.3349 -DE/DX = 0.0 ! ! A21 A(8,9,20) 118.7299 -DE/DX = 0.0 ! ! A22 A(10,9,20) 120.9352 -DE/DX = 0.0 ! ! A23 A(9,10,11) 118.4959 -DE/DX = 0.0 ! ! A24 A(9,10,19) 121.8494 -DE/DX = 0.0 ! ! A25 A(11,10,19) 119.6547 -DE/DX = 0.0 ! ! A26 A(10,11,12) 122.313 -DE/DX = 0.0001 ! ! A27 A(10,11,16) 118.8885 -DE/DX = -0.0001 ! ! A28 A(12,11,16) 118.7985 -DE/DX = 0.0 ! ! A29 A(11,12,13) 118.6598 -DE/DX = 0.0 ! ! A30 A(11,12,15) 119.5774 -DE/DX = 0.0 ! ! A31 A(13,12,15) 121.7628 -DE/DX = 0.0 ! ! A32 A(8,13,12) 120.1189 -DE/DX = 0.0 ! ! A33 A(8,13,14) 119.7116 -DE/DX = 0.0 ! ! A34 A(12,13,14) 120.1695 -DE/DX = 0.0 ! ! A35 A(11,16,17) 117.6104 -DE/DX = -0.0001 ! ! A36 A(11,16,18) 117.6029 -DE/DX = 0.0 ! ! A37 A(17,16,18) 124.7867 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.3622 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 60.3622 -DE/DX = 0.0 ! ! D4 D(22,1,2,3) 60.6866 -DE/DX = 0.0 ! ! D5 D(22,1,2,4) -179.6756 -DE/DX = 0.0 ! ! D6 D(22,1,2,5) -58.9511 -DE/DX = 0.0 ! ! D7 D(23,1,2,3) -60.6866 -DE/DX = 0.0 ! ! D8 D(23,1,2,4) 58.9511 -DE/DX = 0.0 ! ! D9 D(23,1,2,5) 179.6756 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D11 D(22,1,6,7) -58.359 -DE/DX = 0.0 ! ! D12 D(23,1,6,7) 58.359 -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(8,9,10,19) -180.0 -DE/DX = 0.0 ! ! D29 D(20,9,10,11) 180.0 -DE/DX = 0.0 ! ! D30 D(20,9,10,19) 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(19,10,11,12) 180.0 -DE/DX = 0.0 ! ! D34 D(19,10,11,16) 0.0 -DE/DX = 0.0 ! ! D35 D(10,11,12,13) 0.0 -DE/DX = 0.0 ! ! D36 D(10,11,12,15) 180.0 -DE/DX = 0.0 ! ! D37 D(16,11,12,13) 180.0 -DE/DX = 0.0 ! ! D38 D(16,11,12,15) 0.0 -DE/DX = 0.0 ! ! D39 D(10,11,16,17) 0.0 -DE/DX = 0.0 ! ! D40 D(10,11,16,18) 180.0 -DE/DX = 0.0 ! ! D41 D(12,11,16,17) 180.0 -DE/DX = 0.0 ! ! D42 D(12,11,16,18) 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 -0.161678 -0.000000 -0.148207 2 6 0 -0.232988 -0.000000 1.366460 3 1 0 0.779815 -0.000000 1.783448 4 1 0 -0.756237 0.888216 1.734719 5 1 0 -0.756237 -0.888216 1.734719 6 8 0 -1.521113 0.000000 -0.648484 7 6 0 -1.654915 0.000000 -1.988762 8 6 0 -3.088887 0.000000 -2.417527 9 6 0 -3.355568 0.000000 -3.793580 10 6 0 -4.667342 0.000000 -4.254675 11 6 0 -5.701123 0.000000 -3.319359 12 6 0 -5.463333 0.000000 -1.946177 13 6 0 -4.146250 0.000000 -1.496896 14 1 0 -3.933300 0.000000 -0.434468 15 1 0 -6.300052 0.000000 -1.258846 16 7 0 -7.096149 0.000000 -3.799002 17 8 0 -7.280842 0.000000 -5.015036 18 8 0 -7.989737 0.000000 -2.953301 19 1 0 -4.901380 0.000000 -5.311873 20 1 0 -2.521159 0.000000 -4.486270 21 8 0 -0.717646 -0.000000 -2.761537 22 1 0 0.353257 -0.883378 -0.538728 23 1 0 0.353257 0.883378 -0.538728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516345 0.000000 3 H 2.148884 1.095285 0.000000 4 H 2.165142 1.094683 1.775038 0.000000 5 H 2.165142 1.094683 1.775038 1.776432 0.000000 6 O 1.448565 2.391499 3.347920 2.655866 2.655866 7 C 2.370106 3.644090 4.489709 3.932031 3.932031 8 C 3.703831 4.740751 5.710959 4.844722 4.844722 9 C 4.846615 6.031295 6.942956 6.173131 6.173131 10 C 6.096236 7.159655 8.132064 7.208226 7.208226 11 C 6.382919 7.201208 8.248709 7.126327 7.126327 12 C 5.598236 6.191129 7.272346 6.041083 6.041083 13 C 4.206635 4.848961 5.918342 4.767017 4.767017 14 H 3.782470 4.115295 5.208897 3.948168 3.948168 15 H 6.238041 6.610711 7.705847 6.362723 6.362723 16 N 7.836785 8.589818 9.653733 8.462002 8.462002 17 O 8.623719 9.507668 10.544837 9.429666 9.429666 18 O 8.315471 8.878485 9.967038 8.665448 8.665448 19 H 7.009153 8.148253 9.089531 8.223479 8.223479 20 H 4.938212 6.284121 7.085605 6.527219 6.527219 21 O 2.671814 4.156351 4.785319 4.583311 4.583311 22 H 1.094542 2.180317 2.520876 3.088380 2.529736 23 H 1.094542 2.180317 2.520876 2.529736 3.088380 6 7 8 9 10 6 O 0.000000 7 C 1.346940 0.000000 8 C 2.363774 1.496701 0.000000 9 C 3.640996 2.479836 1.401657 0.000000 10 C 4.785747 3.769493 2.422114 1.390453 0.000000 11 C 4.960449 4.259376 2.763527 2.393014 1.394101 12 C 4.150314 3.808656 2.420778 2.802779 2.441877 13 C 2.758831 2.539425 1.401991 2.428978 2.806579 14 H 2.421663 2.758055 2.155356 3.408432 3.890090 15 H 4.817759 4.702135 3.413814 3.885211 3.411851 16 N 6.403655 5.734456 4.238705 3.740585 2.471182 17 O 7.227811 6.388222 4.931485 4.110928 2.721861 18 O 6.866970 6.407831 4.930049 4.709733 3.568176 19 H 5.759636 4.645708 3.415022 2.166737 1.082794 20 H 3.965941 2.643468 2.145230 1.084462 2.158643 21 O 2.260652 1.214765 2.396064 2.832621 4.222507 22 H 2.075010 2.629774 4.019776 5.012964 6.308331 23 H 2.075010 2.629774 4.019776 5.012964 6.308331 11 12 13 14 15 11 C 0.000000 12 C 1.393618 0.000000 13 C 2.395621 1.391604 0.000000 14 H 3.383459 2.150876 1.083560 0.000000 15 H 2.145793 1.082831 2.166917 2.506215 0.000000 16 N 1.475180 2.469625 3.741871 4.617760 2.661985 17 O 2.317506 3.566684 4.712004 5.673416 3.882127 18 O 2.317704 2.719745 4.110171 4.774851 2.392951 19 H 2.147022 3.412287 3.888994 4.972551 4.287576 20 H 3.387307 3.886960 3.402540 4.290832 4.969536 21 O 5.014599 4.815221 3.654400 3.969342 5.781118 22 H 6.720698 6.049297 4.684443 4.377876 6.750218 23 H 6.720698 6.049297 4.684443 4.377876 6.750218 16 17 18 19 20 16 N 0.000000 17 O 1.229980 0.000000 18 O 1.230329 2.180203 0.000000 19 H 2.665669 2.397905 3.885976 0.000000 20 H 4.626323 4.788964 5.679378 2.519340 0.000000 21 O 6.462324 6.939294 7.274618 4.899780 2.495468 22 H 8.179450 8.893658 8.730181 7.153635 4.962430 23 H 8.179450 8.893658 8.730181 7.153635 4.962430 21 22 23 21 O 0.000000 22 H 2.620700 0.000000 23 H 2.620700 1.766757 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 2.836520 3.015580 0.000000 2 6 0 4.301934 2.625880 0.000000 3 1 0 4.923481 3.527727 0.000000 4 1 0 4.551335 2.036641 0.888216 5 1 0 4.551335 2.036641 -0.888216 6 8 0 2.060331 1.792521 0.000000 7 6 0 0.722038 1.944895 0.000000 8 6 0 0.000000 0.633875 0.000000 9 6 0 -1.401334 0.663927 0.000000 10 6 0 -2.129156 -0.520824 -0.000000 11 6 0 -1.433355 -1.728872 -0.000000 12 6 0 -0.040931 -1.786557 -0.000000 13 6 0 0.676465 -0.594121 -0.000000 14 1 0 1.759902 -0.610434 -0.000000 15 1 0 0.454115 -2.749600 -0.000000 16 7 0 -2.196895 -2.991077 -0.000000 17 8 0 -3.424501 -2.914694 -0.000000 18 8 0 -1.559068 -4.043164 -0.000000 19 1 0 -3.211936 -0.526229 -0.000000 20 1 0 -1.902106 1.625844 0.000000 21 8 0 0.164720 3.024270 0.000000 22 1 0 2.563602 3.601396 -0.883378 23 1 0 2.563602 3.601396 0.883378 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0914476 0.2868074 0.2530185 ********************************************************************** 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 -- -19.20671 -19.18732 -19.18721 -19.15022 -14.57824 Alpha occ. eigenvalues -- -10.33230 -10.26432 -10.25704 -10.23411 -10.22814 Alpha occ. eigenvalues -- -10.22748 -10.22621 -10.22372 -10.19767 -1.23033 Alpha occ. eigenvalues -- -1.11639 -1.05767 -1.02801 -0.90073 -0.82533 Alpha occ. eigenvalues -- -0.78813 -0.78118 -0.72494 -0.66262 -0.64166 Alpha occ. eigenvalues -- -0.61207 -0.58323 -0.56794 -0.53958 -0.53753 Alpha occ. eigenvalues -- -0.51797 -0.50587 -0.48962 -0.47727 -0.46537 Alpha occ. eigenvalues -- -0.45638 -0.44103 -0.43722 -0.41194 -0.39852 Alpha occ. eigenvalues -- -0.39671 -0.37972 -0.37343 -0.36356 -0.31588 Alpha occ. eigenvalues -- -0.31513 -0.31300 -0.29723 -0.28928 -0.28905 Alpha occ. eigenvalues -- -0.28483 Alpha virt. eigenvalues -- -0.10279 -0.03764 -0.03290 0.04810 0.07832 Alpha virt. eigenvalues -- 0.09247 0.11539 0.13106 0.13663 0.14107 Alpha virt. eigenvalues -- 0.15281 0.15365 0.16062 0.17714 0.18389 Alpha virt. eigenvalues -- 0.18729 0.21578 0.23312 0.26237 0.26741 Alpha virt. eigenvalues -- 0.26994 0.27488 0.29982 0.34178 0.37198 Alpha virt. eigenvalues -- 0.40644 0.48137 0.48275 0.48715 0.50149 Alpha virt. eigenvalues -- 0.51627 0.52197 0.52690 0.52941 0.53483 Alpha virt. eigenvalues -- 0.55361 0.56232 0.56572 0.57647 0.59222 Alpha virt. eigenvalues -- 0.59723 0.60618 0.62612 0.64932 0.65580 Alpha virt. eigenvalues -- 0.67321 0.69973 0.71459 0.73240 0.73434 Alpha virt. eigenvalues -- 0.75516 0.76997 0.78276 0.79116 0.80520 Alpha virt. eigenvalues -- 0.81669 0.81988 0.83460 0.83959 0.86948 Alpha virt. eigenvalues -- 0.89158 0.89264 0.90507 0.92446 0.93470 Alpha virt. eigenvalues -- 0.94042 0.94602 0.96163 0.97831 0.98226 Alpha virt. eigenvalues -- 0.99655 0.99670 1.02387 1.04972 1.07141 Alpha virt. eigenvalues -- 1.09665 1.10663 1.15250 1.16988 1.21343 Alpha virt. eigenvalues -- 1.21639 1.24113 1.26406 1.26579 1.29449 Alpha virt. eigenvalues -- 1.32175 1.34322 1.36066 1.37448 1.38323 Alpha virt. eigenvalues -- 1.41298 1.42728 1.43502 1.44429 1.46937 Alpha virt. eigenvalues -- 1.47082 1.48421 1.52094 1.61067 1.65831 Alpha virt. eigenvalues -- 1.67930 1.68657 1.70119 1.71551 1.74000 Alpha virt. eigenvalues -- 1.75906 1.77794 1.78333 1.80100 1.82405 Alpha virt. eigenvalues -- 1.85331 1.85722 1.87898 1.88349 1.92405 Alpha virt. eigenvalues -- 1.92710 1.93728 1.94610 1.96151 1.98371 Alpha virt. eigenvalues -- 2.02727 2.03491 2.06120 2.08434 2.11182 Alpha virt. eigenvalues -- 2.12023 2.12889 2.12979 2.13060 2.15233 Alpha virt. eigenvalues -- 2.17713 2.21548 2.24531 2.27156 2.29184 Alpha virt. eigenvalues -- 2.30649 2.32076 2.33996 2.42144 2.44168 Alpha virt. eigenvalues -- 2.47181 2.48620 2.50636 2.56692 2.58601 Alpha virt. eigenvalues -- 2.59302 2.62475 2.67210 2.69921 2.71188 Alpha virt. eigenvalues -- 2.73150 2.75188 2.81080 2.84443 2.87332 Alpha virt. eigenvalues -- 2.89601 2.90182 2.95725 3.05207 3.10060 Alpha virt. eigenvalues -- 3.14111 3.20796 3.42325 3.71778 3.89518 Alpha virt. eigenvalues -- 3.96399 3.96883 4.06208 4.08405 4.11103 Alpha virt. eigenvalues -- 4.17414 4.28466 4.29272 4.38757 4.43468 Alpha virt. eigenvalues -- 4.53631 4.70896 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.816416 0.372082 -0.029820 -0.029661 -0.029661 0.192992 2 C 0.372082 5.091870 0.367278 0.374013 0.374013 -0.043447 3 H -0.029820 0.367278 0.554557 -0.026581 -0.026581 0.002795 4 H -0.029661 0.374013 -0.026581 0.548263 -0.030394 0.000802 5 H -0.029661 0.374013 -0.026581 -0.030394 0.548263 0.000802 6 O 0.192992 -0.043447 0.002795 0.000802 0.000802 8.284949 7 C -0.016282 0.004076 -0.000024 0.000005 0.000005 0.265004 8 C 0.007505 -0.000052 0.000003 -0.000027 -0.000027 -0.093265 9 C -0.000138 -0.000001 -0.000000 0.000000 0.000000 0.004492 10 C 0.000001 -0.000000 0.000000 0.000000 0.000000 -0.000043 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000003 12 C -0.000006 0.000000 0.000000 0.000000 0.000000 0.000515 13 C -0.000428 -0.000074 0.000001 -0.000006 -0.000006 0.003081 14 H -0.000485 0.000070 -0.000001 0.000085 0.000085 0.012162 15 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000002 16 N 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 17 O 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 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 20 H -0.000016 -0.000000 -0.000000 0.000000 0.000000 0.000323 21 O 0.001349 0.000910 0.000016 -0.000010 -0.000010 -0.085340 22 H 0.375781 -0.038496 -0.000211 0.004878 -0.005555 -0.034416 23 H 0.375781 -0.038496 -0.000211 -0.005555 0.004878 -0.034416 7 8 9 10 11 12 1 C -0.016282 0.007505 -0.000138 0.000001 0.000000 -0.000006 2 C 0.004076 -0.000052 -0.000001 -0.000000 0.000000 0.000000 3 H -0.000024 0.000003 -0.000000 0.000000 0.000000 0.000000 4 H 0.000005 -0.000027 0.000000 0.000000 0.000000 0.000000 5 H 0.000005 -0.000027 0.000000 0.000000 0.000000 0.000000 6 O 0.265004 -0.093265 0.004492 -0.000043 -0.000003 0.000515 7 C 4.353728 0.342977 -0.039832 0.005720 0.000299 0.004253 8 C 0.342977 4.908127 0.509782 -0.029044 -0.031523 -0.022770 9 C -0.039832 0.509782 5.041041 0.443196 -0.018413 -0.040911 10 C 0.005720 -0.029044 0.443196 5.084728 0.492103 -0.086556 11 C 0.000299 -0.031523 -0.018413 0.492103 4.869674 0.494572 12 C 0.004253 -0.022770 -0.040911 -0.086556 0.494572 5.079265 13 C -0.040754 0.491660 -0.065737 -0.039622 -0.020188 0.446609 14 H -0.009851 -0.034951 0.005486 0.000372 0.003187 -0.040517 15 H -0.000099 0.002848 0.000188 0.005728 -0.027500 0.347607 16 N 0.000000 0.000004 0.003955 -0.040045 0.174059 -0.040443 17 O -0.000000 -0.000015 0.001131 0.001728 -0.097540 0.007102 18 O -0.000000 -0.000011 -0.000029 0.007024 -0.098042 0.001821 19 H -0.000103 0.002965 -0.035311 0.349108 -0.028061 0.005675 20 H -0.008945 -0.038416 0.356382 -0.038336 0.003120 0.000332 21 O 0.539485 -0.081737 0.001602 0.000846 -0.000008 -0.000065 22 H -0.003708 -0.000093 -0.000003 -0.000000 -0.000000 0.000001 23 H -0.003708 -0.000093 -0.000003 -0.000000 -0.000000 0.000001 13 14 15 16 17 18 1 C -0.000428 -0.000485 -0.000000 0.000000 0.000000 0.000000 2 C -0.000074 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 -0.000006 0.000085 -0.000000 -0.000000 -0.000000 0.000000 5 H -0.000006 0.000085 -0.000000 -0.000000 -0.000000 0.000000 6 O 0.003081 0.012162 -0.000002 -0.000000 0.000000 0.000000 7 C -0.040754 -0.009851 -0.000099 0.000000 -0.000000 -0.000000 8 C 0.491660 -0.034951 0.002848 0.000004 -0.000015 -0.000011 9 C -0.065737 0.005486 0.000188 0.003955 0.001131 -0.000029 10 C -0.039622 0.000372 0.005728 -0.040045 0.001728 0.007024 11 C -0.020188 0.003187 -0.027500 0.174059 -0.097540 -0.098042 12 C 0.446609 -0.040517 0.347607 -0.040443 0.007102 0.001821 13 C 5.058593 0.358078 -0.034574 0.004031 -0.000032 0.001132 14 H 0.358078 0.538775 -0.004212 -0.000067 0.000001 0.000001 15 H -0.034574 -0.004212 0.516080 -0.011927 0.000166 0.017734 16 N 0.004031 -0.000067 -0.011927 5.948095 0.295455 0.296030 17 O -0.000032 0.000001 0.000166 0.295455 8.266924 -0.103664 18 O 0.001132 0.000001 0.017734 0.296030 -0.103664 8.268106 19 H 0.000205 0.000014 -0.000131 -0.011747 0.017327 0.000160 20 H 0.005708 -0.000147 0.000014 -0.000065 0.000001 0.000001 21 O 0.004166 0.000125 0.000000 -0.000000 0.000000 -0.000000 22 H 0.000050 0.000031 -0.000000 -0.000000 -0.000000 0.000000 23 H 0.000050 0.000031 -0.000000 -0.000000 -0.000000 0.000000 19 20 21 22 23 1 C -0.000000 -0.000016 0.001349 0.375781 0.375781 2 C 0.000000 -0.000000 0.000910 -0.038496 -0.038496 3 H -0.000000 -0.000000 0.000016 -0.000211 -0.000211 4 H 0.000000 0.000000 -0.000010 0.004878 -0.005555 5 H 0.000000 0.000000 -0.000010 -0.005555 0.004878 6 O 0.000000 0.000323 -0.085340 -0.034416 -0.034416 7 C -0.000103 -0.008945 0.539485 -0.003708 -0.003708 8 C 0.002965 -0.038416 -0.081737 -0.000093 -0.000093 9 C -0.035311 0.356382 0.001602 -0.000003 -0.000003 10 C 0.349108 -0.038336 0.000846 -0.000000 -0.000000 11 C -0.028061 0.003120 -0.000008 -0.000000 -0.000000 12 C 0.005675 0.000332 -0.000065 0.000001 0.000001 13 C 0.000205 0.005708 0.004166 0.000050 0.000050 14 H 0.000014 -0.000147 0.000125 0.000031 0.000031 15 H -0.000131 0.000014 0.000000 -0.000000 -0.000000 16 N -0.011747 -0.000065 -0.000000 -0.000000 -0.000000 17 O 0.017327 0.000001 0.000000 -0.000000 -0.000000 18 O 0.000160 0.000001 -0.000000 0.000000 0.000000 19 H 0.514405 -0.003935 0.000001 0.000000 0.000000 20 H -0.003935 0.528999 0.014735 -0.000002 -0.000002 21 O 0.000001 0.014735 8.074414 0.006189 0.006189 22 H 0.000000 -0.000002 0.006189 0.573631 -0.044370 23 H 0.000000 -0.000002 0.006189 -0.044370 0.573631 Mulliken charges: 1 1 C -0.035410 2 C -0.463748 3 H 0.158779 4 H 0.164189 5 H 0.164189 6 O -0.476984 7 C 0.607752 8 C 0.066154 9 C -0.166878 10 C -0.156910 11 C 0.284265 12 C -0.156486 13 C -0.171942 14 H 0.171727 15 H 0.188079 16 N 0.382666 17 O -0.388584 18 O -0.390262 19 H 0.189429 20 H 0.180248 21 O -0.482858 22 H 0.166293 23 H 0.166293 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.297176 2 C 0.023409 6 O -0.476984 7 C 0.607752 8 C 0.066154 9 C 0.013370 10 C 0.032519 11 C 0.284265 12 C 0.031592 13 C -0.000215 16 N 0.382666 17 O -0.388584 18 O -0.390262 21 O -0.482858 Electronic spatial extent (au): = 4039.0828 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.8731 Y= 2.6308 Z= 0.0000 Tot= 4.6821 Quadrupole moment (field-independent basis, Debye-Ang): XX= -75.4833 YY= -94.9961 ZZ= -78.5415 XY= -3.3500 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.5237 YY= -11.9891 ZZ= 4.4655 XY= -3.3500 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 44.6045 YYY= 51.0310 ZZZ= 0.0000 XYY= 66.4201 XXY= 58.0301 XXZ= 0.0000 XZZ= -1.8723 YZZ= -2.3943 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2314.0688 YYYY= -2949.2003 ZZZZ= -84.5953 XXXY= -926.7075 XXXZ= 0.0000 YYYX= -959.5125 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -833.8816 XXZZ= -393.7813 YYZZ= -434.5924 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -286.9287 N-N= 8.387755377026D+02 E-N=-3.320153233402D+03 KE= 6.976114533451D+02 Symmetry A' KE= 6.700817973556D+02 Symmetry A" KE= 2.752965598947D+01 B after Tr= -0.099723 0.000000 -0.037214 Rot= 1.000000 -0.000000 0.000731 -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 N,11,B15,10,A14,9,D13,0 O,16,B16,11,A15,10,D14,0 O,16,B17,11,A16,10,D15,0 H,10,B18,11,A17,12,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=1.51634547 B2=1.0952852 B3=1.09468343 B4=1.09468343 B5=1.4485649 B6=1.34694001 B7=1.49670069 B8=1.40165656 B9=1.39045342 B10=1.3941013 B11=1.3936181 B12=1.40199095 B13=1.08355953 B14=1.08283089 B15=1.47517969 B16=1.22997996 B17=1.23032879 B18=1.08279351 B19=1.08446162 B20=1.21476494 B21=1.09454187 B22=1.09454187 A1=109.68230143 A2=111.00893588 A3=111.00893588 A4=107.50831513 A5=115.90487186 A6=112.34801659 A7=117.61499092 A8=120.33486353 A9=118.4958659 A10=122.31299355 A11=120.07758126 A12=119.71163104 A13=121.76279269 A14=118.88848964 A15=117.6103505 A16=117.60289951 A17=119.6547489 A18=120.93521318 A19=123.84761008 A20=112.24198016 A21=112.24198016 D1=119.63777135 D2=-119.63777135 D3=180. D4=180. D5=180. D6=180. D7=180. D8=0. D9=0. D10=0. D11=180. D12=180. D13=180. D14=0. D15=180. D16=180. D17=180. D18=0. D19=60.68662882 D20=-60.68662882 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-31G(d)\C9H9N1O4\BESSELMAN\24-Dec-20 20\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C9H9O4N ethyl para nitrobenzoate\\0,1\C,-0.1616777134,-0.0000000173,-0.1482074234\C,-0.2 329879623,-0.0000000103,1.3664603355\H,0.7798153845,-0.000000032,1.783 4484175\H,-0.7562369288,0.8882159435,1.7347194196\H,-0.7562369696,-0.8 882159373,1.734719426\O,-1.5211126017,0.0000000122,-0.6484843982\C,-1. 6549154571,0.0000000104,-1.9887620477\C,-3.0888867066,0.0000000419,-2. 4175270385\C,-3.3555680428,0.0000000431,-3.7935801523\C,-4.6673424848, 0.0000000716,-4.2546750638\C,-5.7011229877,0.0000000987,-3.3193589166\ C,-5.4633329453,0.0000000981,-1.9461774594\C,-4.146249871,0.0000000695 ,-1.4968958677\H,-3.9333001005,0.0000000684,-0.4344676806\H,-6.3000518 349,0.0000001198,-1.2588462203\N,-7.096148972,0.000000129,-3.799002124 9\O,-7.2808419047,0.0000001289,-5.0150363396\O,-7.9897366451,0.0000001 526,-2.9533012283\H,-4.9013802843,0.0000000732,-5.3118732938\H,-2.5211 59224,0.0000000214,-4.4862697887\O,-0.717646426,-0.0000000138,-2.76153 66732\H,0.3532572338,-0.8833784073,-0.5387282496\H,0.3532572744,0.8833 783462,-0.5387282559\\Version=ES64L-G16RevC.01\State=1-A'\HF=-703.9471 211\RMSD=6.384e-09\RMSF=7.374e-05\Dipole=1.3335849,0.,1.2707278\Quadru pole=-9.2947495,3.3199828,5.9747667,0.0000003,0.7274125,0.\PG=CS [SG(C 9H5N1O4),X(H4)]\\@ The archive entry for this job was punched. YE HAVE SOWN MUCH, AND BRING IN LITTLE. YE EAT, BUT YE HAVE NOT ENOUGH. YE DRINK, BUT YE ARE NOT FILLED WITH DRINK. YE CLOTHE YOU, BUT THERE IS NONE WARM. AND HE THAT EARNETH WAGES EARNETH WAGES TO PUT IT INTO A BAG WITH HOLES. HAGGAI I,6 Job cpu time: 0 days 0 hours 28 minutes 8.9 seconds. Elapsed time: 0 days 0 hours 2 minutes 22.8 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 06:04:18 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-13362/556258/Gau-18454.chk" -------------------------------- C9H9O4N ethyl para nitrobenzoate -------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.1616777134,-0.0000000173,-0.1482074234 C,0,-0.2329879623,-0.0000000103,1.3664603355 H,0,0.7798153845,-0.000000032,1.7834484175 H,0,-0.7562369288,0.8882159435,1.7347194196 H,0,-0.7562369696,-0.8882159373,1.734719426 O,0,-1.5211126017,0.0000000122,-0.6484843982 C,0,-1.6549154571,0.0000000104,-1.9887620477 C,0,-3.0888867066,0.0000000419,-2.4175270385 C,0,-3.3555680428,0.0000000431,-3.7935801523 C,0,-4.6673424848,0.0000000716,-4.2546750638 C,0,-5.7011229877,0.0000000987,-3.3193589166 C,0,-5.4633329453,0.0000000981,-1.9461774594 C,0,-4.146249871,0.0000000695,-1.4968958677 H,0,-3.9333001005,0.0000000684,-0.4344676806 H,0,-6.3000518349,0.0000001198,-1.2588462203 N,0,-7.096148972,0.000000129,-3.7990021249 O,0,-7.2808419047,0.0000001289,-5.0150363396 O,0,-7.9897366451,0.0000001526,-2.9533012283 H,0,-4.9013802843,0.0000000732,-5.3118732938 H,0,-2.521159224,0.0000000214,-4.4862697887 O,0,-0.717646426,-0.0000000138,-2.7615366732 H,0,0.3532572338,-0.8833784073,-0.5387282496 H,0,0.3532572744,0.8833783462,-0.5387282559 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5163 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 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) 1.3469 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.4967 calculate D2E/DX2 analytically ! ! R10 R(7,21) 1.2148 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.4017 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.402 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.3905 calculate D2E/DX2 analytically ! ! R14 R(9,20) 1.0845 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.3941 calculate D2E/DX2 analytically ! ! R16 R(10,19) 1.0828 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.3936 calculate D2E/DX2 analytically ! ! R18 R(11,16) 1.4752 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.3916 calculate D2E/DX2 analytically ! ! R20 R(12,15) 1.0828 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.0836 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.23 calculate D2E/DX2 analytically ! ! R23 R(16,18) 1.2303 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 107.5083 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 112.242 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 112.242 calculate D2E/DX2 analytically ! ! A4 A(6,1,22) 108.5595 calculate D2E/DX2 analytically ! ! A5 A(6,1,23) 108.5595 calculate D2E/DX2 analytically ! ! A6 A(22,1,23) 107.6224 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.6823 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 111.0089 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 111.0089 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 108.2957 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 108.2957 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 108.4641 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 115.9049 calculate D2E/DX2 analytically ! ! A14 A(6,7,8) 112.348 calculate D2E/DX2 analytically ! ! A15 A(6,7,21) 123.8044 calculate D2E/DX2 analytically ! ! A16 A(8,7,21) 123.8476 calculate D2E/DX2 analytically ! ! A17 A(7,8,9) 117.615 calculate D2E/DX2 analytically ! ! A18 A(7,8,13) 122.3074 calculate D2E/DX2 analytically ! ! A19 A(9,8,13) 120.0776 calculate D2E/DX2 analytically ! ! A20 A(8,9,10) 120.3349 calculate D2E/DX2 analytically ! ! A21 A(8,9,20) 118.7299 calculate D2E/DX2 analytically ! ! A22 A(10,9,20) 120.9352 calculate D2E/DX2 analytically ! ! A23 A(9,10,11) 118.4959 calculate D2E/DX2 analytically ! ! A24 A(9,10,19) 121.8494 calculate D2E/DX2 analytically ! ! A25 A(11,10,19) 119.6547 calculate D2E/DX2 analytically ! ! A26 A(10,11,12) 122.313 calculate D2E/DX2 analytically ! ! A27 A(10,11,16) 118.8885 calculate D2E/DX2 analytically ! ! A28 A(12,11,16) 118.7985 calculate D2E/DX2 analytically ! ! A29 A(11,12,13) 118.6598 calculate D2E/DX2 analytically ! ! A30 A(11,12,15) 119.5774 calculate D2E/DX2 analytically ! ! A31 A(13,12,15) 121.7628 calculate D2E/DX2 analytically ! ! A32 A(8,13,12) 120.1189 calculate D2E/DX2 analytically ! ! A33 A(8,13,14) 119.7116 calculate D2E/DX2 analytically ! ! A34 A(12,13,14) 120.1695 calculate D2E/DX2 analytically ! ! A35 A(11,16,17) 117.6104 calculate D2E/DX2 analytically ! ! A36 A(11,16,18) 117.6029 calculate D2E/DX2 analytically ! ! A37 A(17,16,18) 124.7867 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -60.3622 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 60.3622 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,3) 60.6866 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,4) -179.6756 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,5) -58.9511 calculate D2E/DX2 analytically ! ! D7 D(23,1,2,3) -60.6866 calculate D2E/DX2 analytically ! ! D8 D(23,1,2,4) 58.9511 calculate D2E/DX2 analytically ! ! D9 D(23,1,2,5) 179.6756 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D11 D(22,1,6,7) -58.359 calculate D2E/DX2 analytically ! ! D12 D(23,1,6,7) 58.359 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(8,9,10,19) 180.0 calculate D2E/DX2 analytically ! ! D29 D(20,9,10,11) 180.0 calculate D2E/DX2 analytically ! ! D30 D(20,9,10,19) 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(19,10,11,12) 180.0 calculate D2E/DX2 analytically ! ! D34 D(19,10,11,16) 0.0 calculate D2E/DX2 analytically ! ! D35 D(10,11,12,13) 0.0 calculate D2E/DX2 analytically ! ! D36 D(10,11,12,15) 180.0 calculate D2E/DX2 analytically ! ! D37 D(16,11,12,13) 180.0 calculate D2E/DX2 analytically ! ! D38 D(16,11,12,15) 0.0 calculate D2E/DX2 analytically ! ! D39 D(10,11,16,17) 0.0 calculate D2E/DX2 analytically ! ! D40 D(10,11,16,18) 180.0 calculate D2E/DX2 analytically ! ! D41 D(12,11,16,17) 180.0 calculate D2E/DX2 analytically ! ! D42 D(12,11,16,18) 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 -0.161678 -0.000000 -0.148207 2 6 0 -0.232988 -0.000000 1.366460 3 1 0 0.779815 -0.000000 1.783448 4 1 0 -0.756237 0.888216 1.734719 5 1 0 -0.756237 -0.888216 1.734719 6 8 0 -1.521113 0.000000 -0.648484 7 6 0 -1.654915 0.000000 -1.988762 8 6 0 -3.088887 0.000000 -2.417527 9 6 0 -3.355568 0.000000 -3.793580 10 6 0 -4.667342 0.000000 -4.254675 11 6 0 -5.701123 0.000000 -3.319359 12 6 0 -5.463333 0.000000 -1.946177 13 6 0 -4.146250 0.000000 -1.496896 14 1 0 -3.933300 0.000000 -0.434468 15 1 0 -6.300052 0.000000 -1.258846 16 7 0 -7.096149 0.000000 -3.799002 17 8 0 -7.280842 0.000000 -5.015036 18 8 0 -7.989737 0.000000 -2.953301 19 1 0 -4.901380 0.000000 -5.311873 20 1 0 -2.521159 0.000000 -4.486270 21 8 0 -0.717646 -0.000000 -2.761537 22 1 0 0.353257 -0.883378 -0.538728 23 1 0 0.353257 0.883378 -0.538728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516345 0.000000 3 H 2.148884 1.095285 0.000000 4 H 2.165142 1.094683 1.775038 0.000000 5 H 2.165142 1.094683 1.775038 1.776432 0.000000 6 O 1.448565 2.391499 3.347920 2.655866 2.655866 7 C 2.370106 3.644090 4.489709 3.932031 3.932031 8 C 3.703831 4.740751 5.710959 4.844722 4.844722 9 C 4.846615 6.031295 6.942956 6.173131 6.173131 10 C 6.096236 7.159655 8.132064 7.208226 7.208226 11 C 6.382919 7.201208 8.248709 7.126327 7.126327 12 C 5.598236 6.191129 7.272346 6.041083 6.041083 13 C 4.206635 4.848961 5.918342 4.767017 4.767017 14 H 3.782470 4.115295 5.208897 3.948168 3.948168 15 H 6.238041 6.610711 7.705847 6.362723 6.362723 16 N 7.836785 8.589818 9.653733 8.462002 8.462002 17 O 8.623719 9.507668 10.544837 9.429666 9.429666 18 O 8.315471 8.878485 9.967038 8.665448 8.665448 19 H 7.009153 8.148253 9.089531 8.223479 8.223479 20 H 4.938212 6.284121 7.085605 6.527219 6.527219 21 O 2.671814 4.156351 4.785319 4.583311 4.583311 22 H 1.094542 2.180317 2.520876 3.088380 2.529736 23 H 1.094542 2.180317 2.520876 2.529736 3.088380 6 7 8 9 10 6 O 0.000000 7 C 1.346940 0.000000 8 C 2.363774 1.496701 0.000000 9 C 3.640996 2.479836 1.401657 0.000000 10 C 4.785747 3.769493 2.422114 1.390453 0.000000 11 C 4.960449 4.259376 2.763527 2.393014 1.394101 12 C 4.150314 3.808656 2.420778 2.802779 2.441877 13 C 2.758831 2.539425 1.401991 2.428978 2.806579 14 H 2.421663 2.758055 2.155356 3.408432 3.890090 15 H 4.817759 4.702135 3.413814 3.885211 3.411851 16 N 6.403655 5.734456 4.238705 3.740585 2.471182 17 O 7.227811 6.388222 4.931485 4.110928 2.721861 18 O 6.866970 6.407831 4.930049 4.709733 3.568176 19 H 5.759636 4.645708 3.415022 2.166737 1.082794 20 H 3.965941 2.643468 2.145230 1.084462 2.158643 21 O 2.260652 1.214765 2.396064 2.832621 4.222507 22 H 2.075010 2.629774 4.019776 5.012964 6.308331 23 H 2.075010 2.629774 4.019776 5.012964 6.308331 11 12 13 14 15 11 C 0.000000 12 C 1.393618 0.000000 13 C 2.395621 1.391604 0.000000 14 H 3.383459 2.150876 1.083560 0.000000 15 H 2.145793 1.082831 2.166917 2.506215 0.000000 16 N 1.475180 2.469625 3.741871 4.617760 2.661985 17 O 2.317506 3.566684 4.712004 5.673416 3.882127 18 O 2.317704 2.719745 4.110171 4.774851 2.392951 19 H 2.147022 3.412287 3.888994 4.972551 4.287576 20 H 3.387307 3.886960 3.402540 4.290832 4.969536 21 O 5.014599 4.815221 3.654400 3.969342 5.781118 22 H 6.720698 6.049297 4.684443 4.377876 6.750218 23 H 6.720698 6.049297 4.684443 4.377876 6.750218 16 17 18 19 20 16 N 0.000000 17 O 1.229980 0.000000 18 O 1.230329 2.180203 0.000000 19 H 2.665669 2.397905 3.885976 0.000000 20 H 4.626323 4.788964 5.679378 2.519340 0.000000 21 O 6.462324 6.939294 7.274618 4.899780 2.495468 22 H 8.179450 8.893658 8.730181 7.153635 4.962430 23 H 8.179450 8.893658 8.730181 7.153635 4.962430 21 22 23 21 O 0.000000 22 H 2.620700 0.000000 23 H 2.620700 1.766757 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 2.836520 3.015580 0.000000 2 6 0 4.301934 2.625880 0.000000 3 1 0 4.923481 3.527727 0.000000 4 1 0 4.551335 2.036641 0.888216 5 1 0 4.551335 2.036641 -0.888216 6 8 0 2.060331 1.792521 0.000000 7 6 0 0.722038 1.944895 0.000000 8 6 0 0.000000 0.633875 0.000000 9 6 0 -1.401334 0.663927 0.000000 10 6 0 -2.129156 -0.520824 -0.000000 11 6 0 -1.433355 -1.728872 -0.000000 12 6 0 -0.040931 -1.786557 -0.000000 13 6 0 0.676465 -0.594121 -0.000000 14 1 0 1.759902 -0.610434 -0.000000 15 1 0 0.454115 -2.749600 -0.000000 16 7 0 -2.196895 -2.991077 -0.000000 17 8 0 -3.424501 -2.914694 -0.000000 18 8 0 -1.559068 -4.043164 -0.000000 19 1 0 -3.211936 -0.526229 -0.000000 20 1 0 -1.902106 1.625844 0.000000 21 8 0 0.164720 3.024270 0.000000 22 1 0 2.563602 3.601396 -0.883378 23 1 0 2.563602 3.601396 0.883378 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0914476 0.2868074 0.2530185 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 838.7755377026 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= 4.10D-04 NBF= 168 60 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 168 60 Initial guess from the checkpoint file: "/scratch/webmo-13362/556258/Gau-18454.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') 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) = -703.947121127 A.U. after 1 cycles NFock= 1 Conv=0.54D-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 **** Warning!!: The largest alpha MO coefficient is 0.11606161D+02 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. CalDSu exits because no D1Ps are significant. 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= 1.94D+02 9.22D+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= 8.50D+01 2.19D+00. 66 vectors produced by pass 2 Test12= 1.37D-14 1.52D-09 XBig12= 5.36D-01 1.51D-01. 66 vectors produced by pass 3 Test12= 1.37D-14 1.52D-09 XBig12= 3.89D-03 1.26D-02. 66 vectors produced by pass 4 Test12= 1.37D-14 1.52D-09 XBig12= 1.08D-05 4.45D-04. 57 vectors produced by pass 5 Test12= 1.37D-14 1.52D-09 XBig12= 9.84D-09 1.19D-05. 15 vectors produced by pass 6 Test12= 1.37D-14 1.52D-09 XBig12= 7.91D-12 3.82D-07. 3 vectors produced by pass 7 Test12= 1.37D-14 1.52D-09 XBig12= 5.06D-15 8.50D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 405 with 66 vectors. Isotropic polarizability for W= 0.000000 114.92 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 -- -19.20671 -19.18732 -19.18721 -19.15022 -14.57824 Alpha occ. eigenvalues -- -10.33230 -10.26432 -10.25704 -10.23411 -10.22814 Alpha occ. eigenvalues -- -10.22748 -10.22621 -10.22372 -10.19767 -1.23033 Alpha occ. eigenvalues -- -1.11639 -1.05767 -1.02801 -0.90073 -0.82533 Alpha occ. eigenvalues -- -0.78813 -0.78118 -0.72494 -0.66262 -0.64166 Alpha occ. eigenvalues -- -0.61207 -0.58323 -0.56794 -0.53958 -0.53753 Alpha occ. eigenvalues -- -0.51797 -0.50587 -0.48962 -0.47727 -0.46537 Alpha occ. eigenvalues -- -0.45638 -0.44103 -0.43723 -0.41194 -0.39852 Alpha occ. eigenvalues -- -0.39671 -0.37972 -0.37343 -0.36356 -0.31588 Alpha occ. eigenvalues -- -0.31513 -0.31300 -0.29723 -0.28928 -0.28905 Alpha occ. eigenvalues -- -0.28483 Alpha virt. eigenvalues -- -0.10279 -0.03764 -0.03290 0.04810 0.07832 Alpha virt. eigenvalues -- 0.09247 0.11539 0.13106 0.13663 0.14107 Alpha virt. eigenvalues -- 0.15281 0.15365 0.16062 0.17714 0.18389 Alpha virt. eigenvalues -- 0.18729 0.21578 0.23312 0.26237 0.26741 Alpha virt. eigenvalues -- 0.26994 0.27488 0.29982 0.34178 0.37198 Alpha virt. eigenvalues -- 0.40644 0.48137 0.48275 0.48715 0.50149 Alpha virt. eigenvalues -- 0.51627 0.52197 0.52690 0.52941 0.53483 Alpha virt. eigenvalues -- 0.55361 0.56232 0.56572 0.57647 0.59222 Alpha virt. eigenvalues -- 0.59723 0.60618 0.62612 0.64932 0.65580 Alpha virt. eigenvalues -- 0.67321 0.69973 0.71459 0.73240 0.73434 Alpha virt. eigenvalues -- 0.75516 0.76997 0.78276 0.79116 0.80520 Alpha virt. eigenvalues -- 0.81669 0.81988 0.83460 0.83959 0.86948 Alpha virt. eigenvalues -- 0.89158 0.89264 0.90507 0.92446 0.93470 Alpha virt. eigenvalues -- 0.94042 0.94602 0.96163 0.97831 0.98226 Alpha virt. eigenvalues -- 0.99655 0.99670 1.02387 1.04972 1.07141 Alpha virt. eigenvalues -- 1.09665 1.10663 1.15250 1.16988 1.21343 Alpha virt. eigenvalues -- 1.21639 1.24113 1.26406 1.26579 1.29449 Alpha virt. eigenvalues -- 1.32175 1.34322 1.36066 1.37448 1.38323 Alpha virt. eigenvalues -- 1.41298 1.42728 1.43502 1.44429 1.46937 Alpha virt. eigenvalues -- 1.47082 1.48421 1.52094 1.61067 1.65831 Alpha virt. eigenvalues -- 1.67930 1.68657 1.70119 1.71551 1.74000 Alpha virt. eigenvalues -- 1.75906 1.77794 1.78333 1.80100 1.82404 Alpha virt. eigenvalues -- 1.85331 1.85722 1.87898 1.88349 1.92405 Alpha virt. eigenvalues -- 1.92710 1.93728 1.94610 1.96151 1.98371 Alpha virt. eigenvalues -- 2.02727 2.03491 2.06120 2.08434 2.11182 Alpha virt. eigenvalues -- 2.12023 2.12889 2.12979 2.13060 2.15233 Alpha virt. eigenvalues -- 2.17713 2.21548 2.24531 2.27156 2.29184 Alpha virt. eigenvalues -- 2.30649 2.32076 2.33996 2.42144 2.44168 Alpha virt. eigenvalues -- 2.47181 2.48620 2.50636 2.56692 2.58601 Alpha virt. eigenvalues -- 2.59302 2.62475 2.67210 2.69921 2.71188 Alpha virt. eigenvalues -- 2.73150 2.75188 2.81080 2.84443 2.87332 Alpha virt. eigenvalues -- 2.89601 2.90182 2.95725 3.05207 3.10060 Alpha virt. eigenvalues -- 3.14111 3.20796 3.42325 3.71778 3.89518 Alpha virt. eigenvalues -- 3.96399 3.96883 4.06208 4.08405 4.11103 Alpha virt. eigenvalues -- 4.17414 4.28466 4.29272 4.38757 4.43468 Alpha virt. eigenvalues -- 4.53631 4.70896 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.816417 0.372082 -0.029820 -0.029661 -0.029661 0.192992 2 C 0.372082 5.091870 0.367278 0.374013 0.374013 -0.043447 3 H -0.029820 0.367278 0.554557 -0.026581 -0.026581 0.002795 4 H -0.029661 0.374013 -0.026581 0.548263 -0.030394 0.000802 5 H -0.029661 0.374013 -0.026581 -0.030394 0.548263 0.000802 6 O 0.192992 -0.043447 0.002795 0.000802 0.000802 8.284950 7 C -0.016282 0.004076 -0.000024 0.000005 0.000005 0.265004 8 C 0.007505 -0.000052 0.000003 -0.000027 -0.000027 -0.093265 9 C -0.000138 -0.000001 -0.000000 0.000000 0.000000 0.004492 10 C 0.000001 -0.000000 0.000000 0.000000 0.000000 -0.000043 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000003 12 C -0.000006 0.000000 0.000000 0.000000 0.000000 0.000515 13 C -0.000428 -0.000074 0.000001 -0.000006 -0.000006 0.003081 14 H -0.000485 0.000070 -0.000001 0.000085 0.000085 0.012162 15 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000002 16 N 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 17 O 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 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 20 H -0.000016 -0.000000 -0.000000 0.000000 0.000000 0.000323 21 O 0.001349 0.000910 0.000016 -0.000010 -0.000010 -0.085340 22 H 0.375781 -0.038496 -0.000211 0.004878 -0.005555 -0.034416 23 H 0.375781 -0.038496 -0.000211 -0.005555 0.004878 -0.034416 7 8 9 10 11 12 1 C -0.016282 0.007505 -0.000138 0.000001 0.000000 -0.000006 2 C 0.004076 -0.000052 -0.000001 -0.000000 0.000000 0.000000 3 H -0.000024 0.000003 -0.000000 0.000000 0.000000 0.000000 4 H 0.000005 -0.000027 0.000000 0.000000 0.000000 0.000000 5 H 0.000005 -0.000027 0.000000 0.000000 0.000000 0.000000 6 O 0.265004 -0.093265 0.004492 -0.000043 -0.000003 0.000515 7 C 4.353728 0.342977 -0.039832 0.005720 0.000299 0.004253 8 C 0.342977 4.908126 0.509782 -0.029044 -0.031523 -0.022770 9 C -0.039832 0.509782 5.041040 0.443196 -0.018414 -0.040911 10 C 0.005720 -0.029044 0.443196 5.084729 0.492103 -0.086556 11 C 0.000299 -0.031523 -0.018414 0.492103 4.869675 0.494573 12 C 0.004253 -0.022770 -0.040911 -0.086556 0.494573 5.079265 13 C -0.040754 0.491660 -0.065737 -0.039622 -0.020188 0.446609 14 H -0.009851 -0.034951 0.005486 0.000372 0.003187 -0.040517 15 H -0.000099 0.002848 0.000188 0.005728 -0.027500 0.347608 16 N 0.000000 0.000004 0.003955 -0.040045 0.174058 -0.040443 17 O -0.000000 -0.000015 0.001131 0.001728 -0.097540 0.007102 18 O -0.000000 -0.000011 -0.000029 0.007024 -0.098042 0.001821 19 H -0.000103 0.002965 -0.035311 0.349108 -0.028061 0.005675 20 H -0.008945 -0.038416 0.356382 -0.038336 0.003120 0.000332 21 O 0.539486 -0.081737 0.001602 0.000846 -0.000008 -0.000065 22 H -0.003708 -0.000093 -0.000003 -0.000000 -0.000000 0.000001 23 H -0.003708 -0.000093 -0.000003 -0.000000 -0.000000 0.000001 13 14 15 16 17 18 1 C -0.000428 -0.000485 -0.000000 0.000000 0.000000 0.000000 2 C -0.000074 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 -0.000006 0.000085 -0.000000 -0.000000 -0.000000 0.000000 5 H -0.000006 0.000085 -0.000000 -0.000000 -0.000000 0.000000 6 O 0.003081 0.012162 -0.000002 -0.000000 0.000000 0.000000 7 C -0.040754 -0.009851 -0.000099 0.000000 -0.000000 -0.000000 8 C 0.491660 -0.034951 0.002848 0.000004 -0.000015 -0.000011 9 C -0.065737 0.005486 0.000188 0.003955 0.001131 -0.000029 10 C -0.039622 0.000372 0.005728 -0.040045 0.001728 0.007024 11 C -0.020188 0.003187 -0.027500 0.174058 -0.097540 -0.098042 12 C 0.446609 -0.040517 0.347608 -0.040443 0.007102 0.001821 13 C 5.058592 0.358078 -0.034574 0.004031 -0.000032 0.001132 14 H 0.358078 0.538775 -0.004212 -0.000067 0.000001 0.000001 15 H -0.034574 -0.004212 0.516080 -0.011927 0.000166 0.017734 16 N 0.004031 -0.000067 -0.011927 5.948096 0.295455 0.296030 17 O -0.000032 0.000001 0.000166 0.295455 8.266923 -0.103664 18 O 0.001132 0.000001 0.017734 0.296030 -0.103664 8.268107 19 H 0.000205 0.000014 -0.000131 -0.011747 0.017327 0.000160 20 H 0.005708 -0.000147 0.000014 -0.000065 0.000001 0.000001 21 O 0.004166 0.000125 0.000000 -0.000000 0.000000 -0.000000 22 H 0.000050 0.000031 -0.000000 -0.000000 -0.000000 0.000000 23 H 0.000050 0.000031 -0.000000 -0.000000 -0.000000 0.000000 19 20 21 22 23 1 C -0.000000 -0.000016 0.001349 0.375781 0.375781 2 C 0.000000 -0.000000 0.000910 -0.038496 -0.038496 3 H -0.000000 -0.000000 0.000016 -0.000211 -0.000211 4 H 0.000000 0.000000 -0.000010 0.004878 -0.005555 5 H 0.000000 0.000000 -0.000010 -0.005555 0.004878 6 O 0.000000 0.000323 -0.085340 -0.034416 -0.034416 7 C -0.000103 -0.008945 0.539486 -0.003708 -0.003708 8 C 0.002965 -0.038416 -0.081737 -0.000093 -0.000093 9 C -0.035311 0.356382 0.001602 -0.000003 -0.000003 10 C 0.349108 -0.038336 0.000846 -0.000000 -0.000000 11 C -0.028061 0.003120 -0.000008 -0.000000 -0.000000 12 C 0.005675 0.000332 -0.000065 0.000001 0.000001 13 C 0.000205 0.005708 0.004166 0.000050 0.000050 14 H 0.000014 -0.000147 0.000125 0.000031 0.000031 15 H -0.000131 0.000014 0.000000 -0.000000 -0.000000 16 N -0.011747 -0.000065 -0.000000 -0.000000 -0.000000 17 O 0.017327 0.000001 0.000000 -0.000000 -0.000000 18 O 0.000160 0.000001 -0.000000 0.000000 0.000000 19 H 0.514405 -0.003935 0.000001 0.000000 0.000000 20 H -0.003935 0.528999 0.014735 -0.000002 -0.000002 21 O 0.000001 0.014735 8.074413 0.006189 0.006189 22 H 0.000000 -0.000002 0.006189 0.573631 -0.044370 23 H 0.000000 -0.000002 0.006189 -0.044370 0.573631 Mulliken charges: 1 1 C -0.035410 2 C -0.463748 3 H 0.158779 4 H 0.164189 5 H 0.164189 6 O -0.476985 7 C 0.607752 8 C 0.066154 9 C -0.166878 10 C -0.156911 11 C 0.284264 12 C -0.156486 13 C -0.171941 14 H 0.171727 15 H 0.188079 16 N 0.382665 17 O -0.388583 18 O -0.390262 19 H 0.189429 20 H 0.180248 21 O -0.482857 22 H 0.166293 23 H 0.166293 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.297176 2 C 0.023409 6 O -0.476985 7 C 0.607752 8 C 0.066154 9 C 0.013370 10 C 0.032519 11 C 0.284264 12 C 0.031592 13 C -0.000214 16 N 0.382665 17 O -0.388583 18 O -0.390262 21 O -0.482857 APT charges: 1 1 C 0.630522 2 C 0.037061 3 H -0.012601 4 H -0.001988 5 H -0.001988 6 O -0.974250 7 C 1.308941 8 C -0.130774 9 C -0.054932 10 C -0.026801 11 C -0.090127 12 C -0.030800 13 C -0.053209 14 H 0.068845 15 H 0.093395 16 N 1.206952 17 O -0.645370 18 O -0.643965 19 H 0.094318 20 H 0.081931 21 O -0.743814 22 H -0.055673 23 H -0.055673 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.519176 2 C 0.020484 6 O -0.974250 7 C 1.308941 8 C -0.130774 9 C 0.026999 10 C 0.067517 11 C -0.090127 12 C 0.062595 13 C 0.015636 16 N 1.206952 17 O -0.645370 18 O -0.643965 21 O -0.743814 Electronic spatial extent (au): = 4039.0828 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.8731 Y= 2.6308 Z= 0.0000 Tot= 4.6821 Quadrupole moment (field-independent basis, Debye-Ang): XX= -75.4833 YY= -94.9961 ZZ= -78.5415 XY= -3.3500 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.5237 YY= -11.9891 ZZ= 4.4655 XY= -3.3500 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 44.6045 YYY= 51.0311 ZZZ= 0.0000 XYY= 66.4201 XXY= 58.0301 XXZ= 0.0000 XZZ= -1.8723 YZZ= -2.3943 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2314.0682 YYYY= -2949.2004 ZZZZ= -84.5953 XXXY= -926.7071 XXXZ= 0.0000 YYYX= -959.5125 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -833.8814 XXZZ= -393.7813 YYZZ= -434.5924 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -286.9287 N-N= 8.387755377026D+02 E-N=-3.320153239617D+03 KE= 6.976114548729D+02 Symmetry A' KE= 6.700817983731D+02 Symmetry A" KE= 2.752965649974D+01 Exact polarizability: 142.051 27.035 150.932 0.000 0.000 51.791 Approx polarizability: 230.255 0.492 239.433 0.000 0.000 78.347 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 --- -5.6400 -2.3383 0.0005 0.0005 0.0008 1.7666 Low frequencies --- 32.6132 59.1387 67.8008 Diagonal vibrational polarizability: 22.8063259 15.1773176 25.9630264 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 -- 32.6049 59.1332 67.8007 Red. masses -- 4.2523 6.6369 2.9547 Frc consts -- 0.0027 0.0137 0.0080 IR Inten -- 0.0226 0.3545 0.4300 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.01 0.00 -0.00 -0.09 -0.00 0.00 0.24 2 6 0.00 0.00 0.29 0.00 -0.00 0.16 0.00 0.00 -0.05 3 1 -0.00 0.00 0.31 0.00 -0.00 0.21 -0.00 0.00 0.13 4 1 -0.16 0.09 0.40 -0.14 0.05 0.23 0.11 -0.25 -0.25 5 1 0.16 -0.09 0.40 0.14 -0.05 0.23 -0.11 0.25 -0.25 6 8 0.00 0.00 -0.03 -0.00 -0.00 -0.17 0.00 -0.00 0.03 7 6 0.00 -0.00 -0.09 -0.00 0.00 -0.01 0.00 -0.00 -0.02 8 6 -0.00 0.00 -0.07 -0.00 0.00 -0.04 0.00 -0.00 -0.12 9 6 -0.00 -0.00 0.05 -0.00 0.00 0.12 0.00 -0.00 -0.12 10 6 -0.00 -0.00 0.09 -0.00 -0.00 0.12 0.00 0.00 -0.09 11 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 0.00 0.00 -0.06 12 6 -0.00 0.00 -0.14 -0.00 0.00 -0.18 0.00 -0.00 -0.11 13 6 -0.00 -0.00 -0.17 -0.00 0.00 -0.21 0.00 -0.00 -0.14 14 1 -0.00 -0.00 -0.27 -0.00 0.00 -0.34 0.00 -0.00 -0.15 15 1 -0.00 0.00 -0.22 0.00 0.00 -0.27 -0.00 -0.00 -0.10 16 7 -0.00 0.00 0.04 0.00 0.00 0.02 -0.00 -0.00 0.06 17 8 -0.00 -0.00 0.25 0.00 -0.00 -0.29 -0.00 0.00 0.11 18 8 0.00 -0.00 -0.12 0.00 0.00 0.37 -0.00 -0.00 0.13 19 1 0.00 0.00 0.20 -0.00 -0.00 0.23 0.00 0.00 -0.06 20 1 -0.00 -0.00 0.11 -0.00 -0.00 0.25 0.00 0.00 -0.11 21 8 0.00 -0.00 -0.14 0.00 0.00 0.17 0.00 -0.00 0.03 22 1 0.16 -0.08 -0.11 0.14 -0.04 -0.16 -0.12 0.23 0.43 23 1 -0.16 0.08 -0.11 -0.14 0.04 -0.16 0.12 -0.23 0.43 4 5 6 A" A' A" Frequencies -- 78.6592 89.5967 134.8843 Red. masses -- 6.6270 4.5403 2.8389 Frc consts -- 0.0242 0.0215 0.0304 IR Inten -- 1.6700 0.1430 5.7347 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.12 -0.06 0.11 -0.00 0.00 -0.00 -0.12 2 6 -0.00 -0.00 0.12 -0.00 0.35 0.00 0.00 -0.00 -0.04 3 1 0.00 -0.00 0.23 -0.16 0.46 -0.00 0.00 -0.00 -0.45 4 1 -0.15 0.00 0.17 0.10 0.40 0.00 0.06 0.36 0.18 5 1 0.15 -0.00 0.17 0.10 0.40 -0.00 -0.06 -0.36 0.18 6 8 -0.00 0.00 -0.29 0.09 0.00 -0.00 -0.00 -0.00 0.23 7 6 -0.00 0.00 0.03 0.08 -0.09 0.00 -0.00 0.00 0.11 8 6 -0.00 0.00 -0.06 0.10 -0.10 0.00 -0.00 0.00 0.01 9 6 -0.00 0.00 -0.23 0.10 -0.04 -0.00 -0.00 0.00 -0.06 10 6 -0.00 -0.00 -0.23 0.05 -0.01 -0.00 -0.00 0.00 -0.12 11 6 0.00 0.00 -0.05 -0.01 -0.04 -0.00 -0.00 0.00 -0.11 12 6 0.00 0.00 0.10 -0.01 -0.10 0.00 -0.00 0.00 -0.12 13 6 -0.00 0.00 0.09 0.05 -0.13 0.00 -0.00 0.00 -0.06 14 1 -0.00 0.00 0.21 0.05 -0.18 0.00 -0.00 0.00 -0.05 15 1 0.00 0.00 0.23 -0.05 -0.12 0.00 0.00 0.00 -0.14 16 7 0.00 0.00 0.03 -0.09 0.01 -0.00 0.00 0.00 0.01 17 8 0.00 -0.00 0.18 -0.09 0.10 0.00 0.00 -0.00 0.07 18 8 0.00 0.00 -0.04 -0.17 -0.03 -0.00 0.00 0.00 0.07 19 1 -0.00 -0.00 -0.34 0.05 0.04 -0.00 -0.00 0.00 -0.13 20 1 -0.00 0.00 -0.33 0.14 -0.02 -0.00 -0.00 0.00 -0.04 21 8 -0.00 0.00 0.38 0.03 -0.12 0.00 0.00 0.00 0.06 22 1 0.15 0.01 -0.16 -0.15 0.07 0.00 -0.02 -0.25 -0.28 23 1 -0.15 -0.01 -0.16 -0.15 0.07 -0.00 0.02 0.25 -0.28 7 8 9 A' A" A' Frequencies -- 206.0581 250.6093 270.1738 Red. masses -- 6.4777 1.7803 7.5430 Frc consts -- 0.1620 0.0659 0.3244 IR Inten -- 5.5920 0.3543 2.8346 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 0.00 -0.00 -0.00 -0.07 0.24 0.20 -0.00 2 6 -0.10 -0.21 -0.00 -0.00 -0.00 0.00 0.21 -0.01 -0.00 3 1 0.13 -0.37 -0.00 -0.00 -0.00 0.57 0.34 -0.10 0.00 4 1 -0.25 -0.28 -0.00 -0.19 -0.42 -0.22 0.12 -0.05 -0.00 5 1 -0.25 -0.28 0.00 0.19 0.42 -0.22 0.12 -0.05 0.00 6 8 -0.10 0.15 0.00 -0.00 -0.00 0.01 0.07 0.27 0.00 7 6 -0.09 0.05 -0.00 -0.00 -0.00 0.05 0.04 0.19 0.00 8 6 0.09 -0.04 -0.00 -0.00 0.00 0.13 0.03 0.08 -0.00 9 6 0.10 -0.07 -0.00 0.00 -0.00 0.07 0.01 -0.04 -0.00 10 6 0.15 -0.08 0.00 0.00 -0.00 -0.07 -0.01 -0.07 0.00 11 6 0.17 -0.06 0.00 0.00 0.00 -0.12 -0.08 -0.12 0.00 12 6 0.18 -0.06 0.00 0.00 0.00 -0.08 -0.06 -0.02 0.00 13 6 0.14 -0.02 -0.00 0.00 0.00 0.07 -0.05 0.01 -0.00 14 1 0.14 0.01 -0.00 0.00 0.00 0.11 -0.05 -0.05 -0.00 15 1 0.20 -0.05 0.00 0.00 0.00 -0.11 0.01 0.01 0.00 16 7 0.01 0.05 0.00 0.00 0.00 -0.03 -0.12 -0.19 0.00 17 8 0.02 0.28 -0.00 0.00 0.00 0.04 -0.12 -0.21 -0.00 18 8 -0.19 -0.07 -0.00 -0.00 -0.00 0.05 -0.14 -0.21 -0.00 19 1 0.16 -0.12 0.00 0.00 -0.00 -0.10 -0.01 -0.01 0.00 20 1 0.09 -0.09 -0.00 -0.00 -0.00 0.10 -0.07 -0.08 -0.00 21 8 -0.23 -0.03 0.00 -0.00 -0.00 -0.05 -0.01 0.16 0.00 22 1 0.06 0.11 -0.01 0.02 -0.05 -0.11 0.32 0.23 -0.01 23 1 0.06 0.11 0.01 -0.02 0.05 -0.11 0.32 0.23 0.01 10 11 12 A" A' A' Frequencies -- 283.5970 297.6351 372.2489 Red. masses -- 2.4261 5.9650 4.1858 Frc consts -- 0.1150 0.3113 0.3417 IR Inten -- 0.3554 3.0491 11.1380 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.10 -0.04 -0.13 -0.00 -0.18 0.11 0.00 2 6 -0.00 0.00 -0.01 0.01 0.09 -0.00 -0.29 -0.09 -0.00 3 1 -0.00 -0.00 0.50 -0.19 0.23 0.00 -0.02 -0.28 0.00 4 1 -0.19 -0.36 -0.20 0.14 0.16 0.00 -0.47 -0.18 -0.01 5 1 0.19 0.36 -0.20 0.14 0.16 -0.00 -0.47 -0.18 0.01 6 8 0.00 -0.00 0.15 -0.03 -0.14 0.00 0.03 0.01 -0.00 7 6 0.00 -0.00 0.01 -0.02 0.06 -0.00 0.09 0.02 -0.00 8 6 0.00 -0.00 -0.14 -0.14 0.11 -0.00 0.08 0.02 0.00 9 6 0.00 0.00 -0.10 -0.15 -0.04 -0.00 0.09 0.02 0.00 10 6 -0.00 0.00 0.07 0.03 -0.16 0.00 0.05 0.04 -0.00 11 6 -0.00 0.00 0.15 0.13 -0.11 0.00 -0.02 -0.00 -0.00 12 6 -0.00 -0.00 0.07 0.14 0.04 0.00 -0.01 -0.01 -0.00 13 6 0.00 -0.00 -0.11 -0.04 0.16 -0.00 0.04 -0.02 0.00 14 1 0.00 -0.00 -0.17 -0.04 0.30 -0.00 0.04 -0.08 0.00 15 1 -0.00 -0.00 0.11 0.28 0.12 0.00 -0.02 -0.01 -0.00 16 7 0.00 0.00 0.04 0.03 -0.06 0.00 -0.04 -0.04 0.00 17 8 0.00 -0.00 -0.05 0.04 0.16 -0.00 -0.04 -0.09 0.00 18 8 0.00 0.00 -0.05 -0.17 -0.18 -0.00 -0.02 -0.03 0.00 19 1 -0.00 0.00 0.09 0.04 -0.29 0.00 0.05 0.10 0.00 20 1 0.00 0.00 -0.15 -0.31 -0.12 -0.00 0.11 0.03 0.00 21 8 -0.00 -0.00 0.06 0.21 0.18 0.00 0.25 0.11 -0.00 22 1 -0.00 -0.18 -0.22 -0.09 -0.14 0.01 -0.22 0.09 -0.00 23 1 0.00 0.18 -0.22 -0.09 -0.14 -0.01 -0.22 0.09 0.00 13 14 15 A" A" A' Frequencies -- 421.6783 472.6744 474.6144 Red. masses -- 3.0486 3.8190 5.6555 Frc consts -- 0.3194 0.5027 0.7506 IR Inten -- 0.0000 0.0070 3.2855 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 0.05 0.26 0.00 2 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.03 -0.00 3 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.31 -0.27 0.00 4 1 0.00 0.00 0.00 0.01 0.02 0.01 -0.26 -0.14 -0.01 5 1 -0.00 -0.00 0.00 -0.01 -0.02 0.01 -0.26 -0.14 0.01 6 8 -0.00 0.00 0.00 0.00 0.00 -0.06 0.16 0.10 0.00 7 6 -0.00 0.00 -0.01 0.00 -0.00 0.12 0.11 -0.12 -0.00 8 6 0.00 0.00 0.01 -0.00 -0.00 0.28 -0.15 -0.04 -0.00 9 6 0.00 0.00 0.22 -0.00 -0.00 -0.09 -0.21 -0.05 0.00 10 6 0.00 0.00 -0.22 -0.00 -0.00 -0.11 -0.15 -0.09 0.00 11 6 0.00 0.00 -0.00 -0.00 -0.00 0.29 -0.03 -0.04 -0.00 12 6 0.00 -0.00 0.21 -0.00 -0.00 -0.11 -0.08 -0.05 0.00 13 6 0.00 -0.00 -0.21 -0.00 0.00 -0.10 -0.17 -0.02 0.00 14 1 0.00 -0.00 -0.45 -0.00 0.00 -0.41 -0.16 0.05 0.00 15 1 0.00 -0.00 0.45 -0.00 -0.00 -0.44 -0.07 -0.04 0.00 16 7 -0.00 -0.00 -0.00 0.00 0.00 0.12 0.11 0.02 -0.00 17 8 -0.00 -0.00 0.01 0.00 0.00 -0.05 0.13 0.20 0.00 18 8 -0.00 0.00 -0.01 0.00 -0.00 -0.05 0.05 -0.01 0.00 19 1 0.00 0.00 -0.46 -0.00 -0.00 -0.45 -0.15 -0.20 0.00 20 1 0.00 0.00 0.45 -0.00 -0.00 -0.41 -0.27 -0.08 0.00 21 8 0.00 0.00 -0.01 0.00 -0.00 -0.06 0.10 -0.14 0.00 22 1 -0.00 0.00 0.01 0.01 0.06 0.05 0.04 0.23 -0.01 23 1 0.00 -0.00 0.01 -0.01 -0.06 0.05 0.04 0.23 0.01 16 17 18 A' A' A' Frequencies -- 513.3041 546.8261 642.1810 Red. masses -- 9.0104 5.9402 7.1248 Frc consts -- 1.3988 1.0465 1.7312 IR Inten -- 7.7858 1.1802 0.4189 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.00 0.00 -0.01 -0.08 0.00 -0.00 -0.01 -0.00 2 6 0.05 0.02 -0.00 0.02 0.01 -0.00 0.00 0.00 0.00 3 1 -0.02 0.07 0.00 -0.12 0.10 0.00 -0.02 0.02 -0.00 4 1 0.11 0.05 0.00 0.11 0.06 0.00 0.02 0.01 0.00 5 1 0.11 0.05 -0.00 0.11 0.06 -0.00 0.02 0.01 -0.00 6 8 -0.11 0.07 0.00 -0.11 0.02 0.00 -0.03 0.01 0.00 7 6 -0.10 0.13 -0.00 -0.07 0.11 -0.00 0.00 0.02 -0.00 8 6 -0.02 -0.12 0.00 0.10 -0.07 0.00 -0.10 0.07 0.00 9 6 -0.02 -0.27 -0.00 0.11 -0.02 0.00 -0.03 0.36 0.00 10 6 -0.00 -0.25 -0.00 -0.12 0.11 -0.00 0.33 0.14 -0.00 11 6 0.00 -0.14 0.00 -0.15 0.04 0.00 0.10 -0.07 0.00 12 6 0.02 -0.25 -0.00 -0.23 -0.05 -0.00 0.02 -0.36 -0.00 13 6 -0.02 -0.22 0.00 -0.02 -0.18 0.00 -0.34 -0.14 0.00 14 1 -0.01 -0.24 -0.00 -0.02 -0.41 0.00 -0.34 -0.03 0.00 15 1 0.01 -0.25 -0.00 -0.42 -0.16 -0.00 0.14 -0.30 -0.00 16 7 -0.08 0.17 0.00 0.17 -0.07 0.00 0.01 -0.01 0.00 17 8 -0.11 0.06 -0.00 0.21 0.18 -0.00 0.02 -0.01 0.00 18 8 0.17 0.35 -0.00 0.02 -0.20 -0.00 0.03 -0.01 -0.00 19 1 -0.00 -0.33 -0.00 -0.12 0.32 -0.00 0.33 0.01 -0.00 20 1 -0.10 -0.30 -0.00 0.25 0.06 0.00 -0.13 0.31 -0.00 21 8 0.14 0.27 -0.00 0.03 0.17 -0.00 -0.03 0.02 0.00 22 1 0.07 0.02 0.00 0.02 -0.06 0.01 0.00 -0.01 0.00 23 1 0.07 0.02 -0.00 0.02 -0.06 -0.01 0.00 -0.01 -0.00 19 20 21 A" A' A" Frequencies -- 679.5069 724.0031 728.0281 Red. masses -- 5.3219 7.8690 3.5016 Frc consts -- 1.4478 2.4302 1.0935 IR Inten -- 0.8061 1.5784 59.4004 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.03 0.08 -0.00 -0.00 -0.00 -0.01 2 6 -0.00 -0.00 0.00 0.08 -0.00 0.00 0.00 0.00 0.00 3 1 -0.00 -0.00 0.00 0.09 -0.01 -0.00 0.00 0.00 0.01 4 1 -0.02 0.01 0.01 0.08 0.00 0.00 -0.03 0.01 0.02 5 1 0.02 -0.01 0.01 0.08 0.00 -0.00 0.03 -0.01 0.02 6 8 0.00 0.00 -0.07 -0.13 0.08 0.00 -0.00 -0.00 -0.06 7 6 -0.00 -0.00 0.28 -0.13 -0.09 -0.00 -0.00 -0.00 0.24 8 6 -0.00 -0.00 0.18 -0.13 -0.23 -0.00 -0.00 -0.00 -0.07 9 6 -0.00 0.00 -0.21 -0.20 0.14 0.00 -0.00 0.00 -0.02 10 6 -0.00 0.00 0.21 -0.20 0.14 -0.00 0.00 0.00 -0.05 11 6 0.00 0.00 -0.17 0.15 0.25 0.00 0.00 0.00 -0.10 12 6 0.00 -0.00 0.21 0.21 -0.14 -0.00 0.00 -0.00 -0.05 13 6 -0.00 -0.00 -0.22 0.23 -0.15 0.00 0.00 -0.00 -0.04 14 1 0.00 0.00 -0.35 0.24 0.15 -0.00 0.00 -0.00 0.45 15 1 -0.00 -0.00 0.42 -0.11 -0.31 -0.00 -0.00 -0.00 0.46 16 7 0.00 -0.00 -0.20 0.06 0.09 -0.00 0.00 0.00 0.30 17 8 0.00 -0.00 0.06 0.07 -0.18 0.00 0.00 -0.00 -0.09 18 8 -0.00 0.00 0.06 -0.19 -0.03 0.00 -0.00 0.00 -0.09 19 1 -0.00 -0.00 0.41 -0.21 -0.19 -0.00 -0.00 -0.00 0.44 20 1 0.00 0.00 -0.36 0.10 0.30 0.00 -0.00 0.00 0.43 21 8 0.00 0.00 -0.08 0.14 0.04 0.00 0.00 0.00 -0.07 22 1 -0.00 0.08 0.05 0.08 0.10 0.00 -0.02 0.06 0.04 23 1 0.00 -0.08 0.05 0.08 0.10 -0.00 0.02 -0.06 0.04 22 23 24 A" A" A' Frequencies -- 787.6929 818.8915 850.0323 Red. masses -- 5.9188 1.1157 8.9911 Frc consts -- 2.1637 0.4408 3.8277 IR Inten -- 1.4670 0.0586 56.8439 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 -0.02 0.04 -0.00 2 6 -0.00 -0.00 -0.01 0.00 -0.00 0.04 0.09 -0.04 -0.00 3 1 -0.00 -0.00 0.05 -0.00 0.00 -0.18 -0.09 0.09 0.00 4 1 -0.13 0.05 0.06 0.40 -0.16 -0.18 0.24 0.04 0.01 5 1 0.13 -0.05 0.06 -0.40 0.16 -0.18 0.24 0.04 -0.01 6 8 0.00 0.00 -0.07 -0.00 0.00 -0.03 -0.26 0.17 0.00 7 6 0.00 0.00 0.37 -0.00 -0.00 0.03 -0.13 -0.22 0.00 8 6 0.00 0.00 -0.30 -0.00 -0.00 -0.01 -0.06 -0.10 0.00 9 6 0.00 -0.00 0.07 -0.00 0.00 0.00 0.00 0.12 0.00 10 6 -0.00 -0.00 -0.08 0.00 0.00 -0.00 0.07 0.08 0.00 11 6 0.00 0.00 0.28 -0.00 -0.00 0.02 -0.05 -0.08 0.00 12 6 0.00 -0.00 -0.07 0.00 0.00 -0.01 0.04 0.09 -0.00 13 6 -0.00 0.00 0.06 0.00 -0.00 -0.00 0.10 0.06 -0.00 14 1 -0.00 -0.00 0.39 0.00 0.00 0.05 0.11 0.22 0.00 15 1 0.00 -0.00 -0.25 0.00 0.00 0.01 0.16 0.16 0.00 16 7 -0.00 -0.00 -0.27 -0.00 -0.00 -0.01 -0.16 -0.26 -0.00 17 8 -0.00 0.00 0.08 -0.00 0.00 0.00 -0.22 0.22 0.00 18 8 0.00 0.00 0.08 0.00 -0.00 0.00 0.30 -0.09 0.00 19 1 -0.00 -0.00 -0.25 0.00 0.00 0.00 0.07 0.22 -0.00 20 1 0.00 -0.00 0.41 -0.00 0.00 0.04 0.15 0.20 -0.00 21 8 -0.00 -0.00 -0.10 0.00 -0.00 -0.01 0.21 -0.11 -0.00 22 1 -0.11 0.14 0.10 0.36 -0.27 -0.23 0.12 0.12 0.01 23 1 0.11 -0.14 0.10 -0.36 0.27 -0.23 0.12 0.12 -0.01 25 26 27 A" A' A" Frequencies -- 863.6792 880.5324 897.7854 Red. masses -- 1.2505 5.6314 1.7876 Frc consts -- 0.5496 2.5725 0.8489 IR Inten -- 0.1945 5.4145 21.0998 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.02 -0.06 0.00 -0.00 0.00 -0.00 2 6 -0.00 0.00 -0.00 -0.01 -0.08 -0.00 0.00 0.00 -0.00 3 1 0.00 -0.00 0.00 -0.46 0.24 -0.00 0.00 -0.00 0.01 4 1 -0.01 0.00 0.00 0.30 0.11 0.03 -0.01 0.01 0.01 5 1 0.01 -0.00 0.00 0.30 0.11 -0.03 0.01 -0.01 0.01 6 8 0.00 -0.00 0.00 -0.17 0.22 0.00 -0.00 -0.00 0.02 7 6 0.00 0.00 -0.01 -0.01 -0.14 0.00 -0.00 -0.00 -0.10 8 6 0.00 0.00 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.12 9 6 -0.00 -0.00 0.06 0.11 -0.11 0.00 0.00 -0.00 -0.08 10 6 -0.00 -0.00 0.07 0.14 -0.06 0.00 0.00 -0.00 -0.09 11 6 0.00 0.00 0.01 -0.01 -0.02 -0.00 -0.00 -0.00 0.12 12 6 -0.00 -0.00 -0.08 -0.12 0.11 0.00 -0.00 0.00 -0.06 13 6 0.00 -0.00 -0.08 -0.17 0.07 0.00 -0.00 0.00 -0.07 14 1 0.00 -0.00 0.53 -0.17 -0.02 -0.00 -0.00 -0.00 0.43 15 1 -0.00 -0.00 0.55 -0.00 0.18 0.00 -0.00 0.00 0.37 16 7 0.00 0.00 -0.01 0.09 0.15 0.00 0.00 0.00 -0.08 17 8 0.00 -0.00 0.00 0.13 -0.12 -0.00 0.00 -0.00 0.02 18 8 -0.00 0.00 0.00 -0.17 0.07 0.00 -0.00 0.00 0.02 19 1 -0.00 -0.00 -0.48 0.15 0.03 -0.00 0.00 0.00 0.58 20 1 -0.00 -0.00 -0.41 0.01 -0.17 -0.00 0.00 -0.00 0.52 21 8 -0.00 0.00 0.00 0.16 -0.13 0.00 0.00 0.00 0.02 22 1 -0.01 0.00 0.00 0.17 0.05 0.01 -0.01 -0.00 0.00 23 1 0.01 -0.00 0.00 0.17 0.05 -0.01 0.01 0.00 0.00 28 29 30 A' A" A" Frequencies -- 899.6056 993.7180 1007.1968 Red. masses -- 2.9831 1.3335 1.3125 Frc consts -- 1.4224 0.7758 0.7845 IR Inten -- 10.8438 0.1979 0.0486 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.18 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 6 0.17 0.07 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 3 1 0.72 -0.31 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 1 -0.16 -0.14 -0.04 -0.00 0.00 0.00 -0.00 0.00 0.00 5 1 -0.16 -0.14 0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 6 8 -0.11 -0.17 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 7 6 -0.12 -0.06 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 8 6 -0.02 -0.02 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.03 9 6 0.08 -0.04 0.00 0.00 -0.00 0.05 0.00 -0.00 -0.11 10 6 0.10 -0.00 0.00 0.00 -0.00 -0.04 -0.00 0.00 0.10 11 6 -0.02 -0.01 -0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 12 6 -0.05 0.07 0.00 -0.00 0.00 0.11 0.00 -0.00 0.04 13 6 -0.04 0.02 0.00 -0.00 0.00 -0.11 -0.00 0.00 -0.03 14 1 -0.05 -0.02 -0.00 -0.00 -0.00 0.65 -0.00 0.00 0.23 15 1 -0.01 0.09 -0.00 -0.00 0.00 -0.65 0.00 0.00 -0.26 16 7 0.02 0.03 0.00 0.00 0.00 0.01 -0.00 -0.00 0.02 17 8 0.03 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 18 8 -0.04 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 19 1 0.11 0.11 -0.00 0.00 -0.00 0.19 -0.00 0.00 -0.62 20 1 0.08 -0.05 -0.00 -0.00 -0.00 -0.28 0.00 -0.00 0.68 21 8 0.03 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 22 1 -0.20 0.07 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 23 1 -0.20 0.07 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 31 32 33 A' A' A' Frequencies -- 1035.0725 1048.9813 1129.0185 Red. masses -- 2.9909 2.9761 3.3178 Frc consts -- 1.8879 1.9295 2.4917 IR Inten -- 9.1780 41.6919 40.8540 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.00 0.28 0.11 -0.00 -0.01 -0.00 -0.00 2 6 -0.04 0.00 -0.00 -0.20 0.01 0.00 0.00 -0.00 0.00 3 1 -0.08 0.03 0.00 -0.42 0.18 -0.00 -0.00 0.00 -0.00 4 1 -0.03 0.02 0.01 -0.13 0.13 0.05 0.01 -0.00 -0.00 5 1 -0.03 0.02 -0.01 -0.13 0.13 -0.05 0.01 -0.00 0.00 6 8 0.02 -0.02 -0.00 -0.02 -0.14 0.00 0.01 0.01 0.00 7 6 -0.03 -0.00 0.00 -0.08 -0.03 0.00 -0.00 0.00 -0.00 8 6 -0.03 -0.04 0.00 -0.05 -0.06 0.00 -0.01 -0.00 0.00 9 6 -0.15 0.13 -0.00 0.06 -0.04 -0.00 0.05 -0.13 0.00 10 6 0.20 -0.08 0.00 0.02 0.03 0.00 0.07 -0.01 -0.00 11 6 -0.03 -0.04 -0.00 0.00 0.01 -0.00 0.19 0.32 0.00 12 6 -0.16 0.14 0.00 0.02 0.01 0.00 -0.05 0.04 -0.00 13 6 0.19 -0.07 -0.00 -0.04 0.01 -0.00 -0.12 -0.00 0.00 14 1 0.19 -0.37 0.00 -0.04 0.14 0.00 -0.13 0.01 0.00 15 1 -0.48 -0.02 -0.00 0.09 0.05 -0.00 -0.63 -0.25 0.00 16 7 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.03 -0.05 0.00 17 8 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.09 0.02 -0.00 18 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.06 -0.07 -0.00 19 1 0.20 -0.41 -0.00 0.02 0.18 -0.00 0.08 -0.52 0.00 20 1 -0.42 -0.01 0.00 0.18 0.02 0.00 -0.05 -0.20 -0.00 21 8 -0.01 0.02 -0.00 -0.00 0.03 -0.00 -0.00 0.00 0.00 22 1 0.09 0.02 -0.00 0.46 0.12 -0.04 -0.01 0.00 0.00 23 1 0.09 0.02 0.00 0.46 0.12 0.04 -0.01 0.00 -0.00 34 35 36 A' A' A' Frequencies -- 1131.4494 1142.8745 1156.2725 Red. masses -- 1.3349 2.4768 3.3635 Frc consts -- 1.0069 1.9060 2.6495 IR Inten -- 31.7268 74.4115 74.2260 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.00 -0.06 0.21 0.00 -0.14 0.07 -0.00 2 6 0.00 0.00 -0.00 0.04 -0.16 -0.00 0.05 -0.13 0.00 3 1 0.01 -0.01 0.00 -0.43 0.18 0.00 -0.30 0.12 -0.00 4 1 -0.00 -0.01 -0.00 0.45 0.13 0.07 0.36 0.06 0.04 5 1 -0.00 -0.01 0.00 0.45 0.13 -0.07 0.36 0.06 -0.04 6 8 0.04 0.02 -0.00 -0.06 -0.12 -0.00 0.21 -0.00 0.00 7 6 -0.03 -0.01 -0.00 0.06 0.01 0.00 -0.11 -0.01 -0.00 8 6 -0.05 -0.00 -0.00 0.06 0.13 -0.00 -0.13 -0.21 0.00 9 6 -0.01 -0.07 0.00 -0.01 0.01 -0.00 0.03 -0.02 0.00 10 6 0.07 0.05 -0.00 -0.04 -0.01 0.00 0.08 0.01 -0.00 11 6 -0.03 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.00 12 6 -0.01 -0.06 -0.00 0.01 -0.06 0.00 -0.02 0.10 -0.00 13 6 0.06 0.04 0.00 0.04 0.01 -0.00 -0.05 -0.02 -0.00 14 1 0.07 0.47 -0.00 0.04 -0.12 0.00 -0.05 0.19 0.00 15 1 -0.36 -0.25 0.00 -0.14 -0.14 -0.00 0.22 0.23 0.00 16 7 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 17 8 0.01 -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 -0.01 0.00 -0.00 19 1 0.07 0.60 0.00 -0.04 0.01 -0.00 0.08 0.04 0.00 20 1 -0.35 -0.26 -0.00 -0.25 -0.12 0.00 0.45 0.20 -0.00 21 8 0.00 0.00 0.00 -0.01 -0.02 -0.00 -0.04 0.10 0.00 22 1 -0.01 -0.01 0.00 -0.07 0.17 -0.02 -0.12 0.11 0.00 23 1 -0.01 -0.01 -0.00 -0.07 0.17 0.02 -0.12 0.11 -0.00 37 38 39 A" A' A' Frequencies -- 1191.9612 1204.1391 1306.8915 Red. masses -- 1.5349 1.2430 4.5747 Frc consts -- 1.2849 1.0619 4.6035 IR Inten -- 4.4219 16.4250 713.1095 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.17 0.01 0.01 0.00 0.09 0.04 -0.00 2 6 0.00 -0.00 -0.12 0.00 -0.00 -0.00 -0.00 -0.02 0.00 3 1 0.00 -0.00 0.24 -0.00 0.00 0.00 -0.05 0.02 -0.00 4 1 -0.35 0.18 0.11 0.00 0.00 0.00 -0.00 0.04 0.04 5 1 0.35 -0.18 0.11 0.00 0.00 -0.00 -0.00 0.04 -0.04 6 8 0.00 0.00 -0.05 -0.02 -0.01 -0.00 -0.18 -0.02 -0.00 7 6 0.00 0.00 0.01 0.02 0.01 0.00 0.38 0.17 0.00 8 6 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.07 -0.25 0.00 9 6 -0.00 -0.00 -0.00 0.04 0.04 -0.00 -0.08 -0.04 -0.00 10 6 0.00 0.00 -0.00 -0.01 -0.05 0.00 0.07 0.03 0.00 11 6 0.00 0.00 -0.00 -0.04 -0.06 -0.00 0.02 0.01 -0.00 12 6 0.00 0.00 0.00 -0.04 -0.04 0.00 -0.03 0.09 0.00 13 6 -0.00 -0.00 -0.00 0.02 0.07 -0.00 -0.02 -0.04 -0.00 14 1 -0.00 -0.00 -0.01 0.03 0.56 0.00 -0.02 0.40 -0.00 15 1 0.00 0.00 0.00 -0.41 -0.24 -0.00 0.15 0.19 -0.00 16 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.03 -0.00 17 8 -0.00 -0.00 0.00 0.02 0.00 0.00 -0.03 -0.00 0.00 18 8 0.00 -0.00 0.00 -0.01 0.02 -0.00 0.01 -0.02 0.00 19 1 0.00 0.00 0.00 -0.02 -0.40 -0.00 0.08 0.24 -0.00 20 1 -0.00 -0.00 0.00 0.46 0.27 0.00 -0.00 -0.00 0.00 21 8 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.04 0.00 -0.00 22 1 -0.06 -0.51 -0.14 -0.02 -0.01 -0.00 -0.39 -0.21 -0.00 23 1 0.06 0.51 -0.14 -0.02 -0.01 0.00 -0.39 -0.21 0.00 40 41 42 A" A' A' Frequencies -- 1307.5721 1328.3244 1378.5799 Red. masses -- 1.1022 1.3077 8.9106 Frc consts -- 1.1103 1.3594 9.9775 IR Inten -- 0.7558 7.8072 22.7811 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.02 -0.00 0.00 -0.00 -0.03 0.00 -0.00 2 6 0.00 0.00 0.08 -0.00 -0.00 0.00 -0.00 0.01 0.00 3 1 0.00 -0.00 -0.10 0.00 -0.00 -0.00 0.04 -0.02 -0.00 4 1 0.21 -0.11 -0.05 0.01 0.00 0.00 0.03 -0.01 -0.02 5 1 -0.21 0.11 -0.05 0.01 0.00 -0.00 0.03 -0.01 0.02 6 8 0.00 0.00 -0.03 0.01 -0.01 -0.00 0.01 -0.02 0.00 7 6 -0.00 -0.00 -0.00 -0.03 -0.01 -0.00 -0.05 -0.02 0.00 8 6 0.00 0.00 0.00 0.09 -0.04 0.00 0.32 -0.18 0.00 9 6 0.00 0.00 -0.00 0.03 0.01 0.00 -0.31 -0.14 -0.00 10 6 -0.00 -0.00 -0.00 0.00 0.06 -0.00 -0.00 0.30 0.00 11 6 -0.00 -0.00 -0.00 -0.07 0.04 0.00 0.33 -0.19 -0.00 12 6 0.00 -0.00 0.00 -0.05 -0.04 -0.00 -0.27 -0.14 0.00 13 6 0.00 0.00 -0.00 0.00 -0.02 0.00 -0.02 0.35 0.00 14 1 0.00 -0.00 -0.00 0.01 0.51 0.00 -0.03 -0.37 -0.00 15 1 -0.00 -0.00 0.00 0.41 0.20 0.00 0.03 0.01 -0.00 16 7 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.03 -0.00 17 8 0.00 0.00 0.00 0.01 0.00 -0.00 -0.02 -0.01 0.00 18 8 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.05 0.00 19 1 -0.00 -0.00 0.00 -0.00 -0.50 0.00 -0.00 -0.04 -0.00 20 1 0.00 0.00 0.00 -0.45 -0.24 -0.00 0.27 0.16 0.00 21 8 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.04 -0.00 22 1 -0.60 -0.27 -0.01 0.02 0.01 -0.00 0.12 0.06 -0.01 23 1 0.60 0.27 -0.01 0.02 0.01 0.00 0.12 0.06 0.01 43 44 45 A' A' A' Frequencies -- 1399.1165 1416.9298 1449.8626 Red. masses -- 13.4018 1.3659 3.0717 Frc consts -- 15.4568 1.6158 3.8044 IR Inten -- 253.8011 4.4974 19.7830 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.00 -0.12 -0.02 -0.00 -0.03 0.00 -0.00 2 6 -0.00 0.01 -0.00 -0.05 0.05 -0.00 0.06 -0.01 0.00 3 1 0.06 -0.03 0.00 0.34 -0.21 -0.00 -0.18 0.15 -0.00 4 1 0.03 -0.02 -0.03 0.26 -0.05 -0.14 -0.19 -0.03 0.05 5 1 0.03 -0.02 0.03 0.26 -0.05 0.14 -0.19 -0.03 -0.05 6 8 0.03 -0.00 0.00 -0.02 -0.04 0.00 0.01 -0.01 -0.00 7 6 -0.05 -0.01 0.00 0.07 0.05 0.00 -0.04 -0.02 0.00 8 6 0.02 0.02 -0.00 -0.01 -0.03 0.00 0.18 -0.10 0.00 9 6 -0.01 -0.01 -0.00 -0.01 0.00 -0.00 0.03 0.16 -0.00 10 6 0.00 0.04 0.00 0.00 -0.01 0.00 -0.12 -0.11 0.00 11 6 -0.08 -0.14 -0.00 0.00 0.01 -0.00 0.15 -0.10 -0.00 12 6 -0.00 -0.01 0.00 0.00 0.02 0.00 0.05 0.15 0.00 13 6 0.01 0.03 0.00 -0.01 -0.02 -0.00 -0.13 -0.09 -0.00 14 1 0.01 -0.01 -0.00 -0.01 0.09 -0.00 -0.14 0.37 -0.00 15 1 -0.06 -0.04 -0.00 -0.00 0.02 -0.00 -0.42 -0.08 -0.00 16 7 0.36 0.60 -0.00 -0.01 -0.01 -0.00 0.02 -0.01 -0.00 17 8 -0.43 -0.05 0.00 0.01 0.00 0.00 -0.03 -0.00 0.00 18 8 0.16 -0.40 0.00 -0.00 0.01 0.00 -0.01 0.02 0.00 19 1 0.01 -0.15 -0.00 0.00 0.06 -0.00 -0.13 0.36 -0.00 20 1 0.06 0.02 0.00 0.00 0.01 0.00 -0.41 -0.05 0.00 21 8 0.01 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 0.03 -0.00 22 1 0.16 0.06 -0.02 0.53 0.16 -0.08 0.08 0.05 -0.01 23 1 0.16 0.06 0.02 0.53 0.16 0.08 0.08 0.05 0.01 46 47 48 A' A" A' Frequencies -- 1452.0248 1517.0610 1526.4913 Red. masses -- 1.4406 1.0398 1.0517 Frc consts -- 1.7896 1.4100 1.4439 IR Inten -- 5.3895 6.1160 2.5261 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.00 -0.00 -0.00 0.00 -0.02 -0.03 0.02 -0.00 2 6 0.14 -0.01 -0.00 0.00 0.00 -0.05 0.01 -0.05 -0.00 3 1 -0.39 0.35 0.00 -0.00 0.00 0.71 0.20 -0.17 0.00 4 1 -0.46 -0.11 0.10 0.40 0.29 0.05 -0.09 0.43 0.33 5 1 -0.46 -0.11 -0.10 -0.40 -0.29 0.05 -0.09 0.43 -0.33 6 8 -0.01 -0.02 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 7 6 0.05 0.03 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 8 6 -0.04 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 9 6 -0.01 -0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 10 6 0.03 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 11 6 -0.03 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 12 6 -0.01 -0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 13 6 0.02 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 14 1 0.03 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 15 1 0.09 0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 16 7 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 17 8 0.01 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 1 0.03 -0.04 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 20 1 0.08 0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 8 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.30 0.11 -0.05 -0.03 0.03 0.00 0.13 -0.29 -0.24 23 1 0.30 0.11 0.05 0.03 -0.03 0.00 0.13 -0.29 0.24 49 50 51 A' A' A' Frequencies -- 1535.3451 1545.4418 1619.5432 Red. masses -- 2.3143 1.0980 10.3258 Frc consts -- 3.2142 1.5450 15.9573 IR Inten -- 1.3313 4.1436 106.9289 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.01 -0.07 0.00 0.00 -0.00 -0.00 2 6 0.00 0.01 0.00 0.00 -0.03 -0.00 -0.00 0.00 0.00 3 1 -0.03 0.03 -0.00 0.16 -0.13 0.00 -0.00 0.00 0.00 4 1 0.01 -0.07 -0.05 -0.07 0.29 0.23 0.00 -0.00 -0.00 5 1 0.01 -0.07 0.05 -0.07 0.29 -0.23 0.00 -0.00 0.00 6 8 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.01 -0.00 7 6 0.03 0.02 -0.00 0.02 0.02 0.00 0.01 0.05 -0.00 8 6 -0.08 -0.12 0.00 -0.01 -0.02 0.00 -0.28 0.17 0.00 9 6 0.12 0.01 -0.00 0.01 -0.00 -0.00 0.20 -0.03 0.00 10 6 -0.03 0.15 -0.00 -0.00 0.02 0.00 -0.11 0.20 -0.00 11 6 -0.07 -0.11 -0.00 -0.01 -0.01 -0.00 0.26 -0.17 0.00 12 6 0.15 0.04 0.00 0.02 0.01 0.00 -0.21 0.02 -0.00 13 6 -0.05 0.11 -0.00 -0.00 0.01 -0.00 0.11 -0.19 0.00 14 1 -0.07 -0.45 0.00 -0.01 -0.03 -0.00 0.14 0.24 -0.00 15 1 -0.39 -0.26 -0.00 -0.04 -0.02 -0.00 0.10 0.20 0.00 16 7 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.42 -0.26 0.00 17 8 0.02 0.00 0.00 0.00 0.00 0.00 -0.24 0.01 -0.00 18 8 -0.01 0.02 0.00 -0.00 0.00 0.00 -0.13 0.21 -0.00 19 1 -0.05 -0.46 -0.00 -0.00 -0.04 -0.00 -0.12 -0.20 0.00 20 1 -0.35 -0.26 0.00 -0.03 -0.02 0.00 -0.11 -0.21 -0.00 21 8 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.05 0.00 22 1 0.03 -0.09 -0.08 -0.05 0.46 0.35 -0.01 -0.00 0.00 23 1 0.03 -0.09 0.08 -0.05 0.46 -0.35 -0.01 -0.00 -0.00 52 53 54 A' A' A' Frequencies -- 1658.1313 1671.2260 1802.4374 Red. masses -- 5.8283 9.8245 12.3417 Frc consts -- 9.4413 16.1671 23.6235 IR Inten -- 1.9532 104.0702 208.4348 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.03 -0.00 2 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.00 3 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.06 0.03 0.00 4 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.04 -0.01 -0.01 5 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.04 -0.01 0.01 6 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.04 -0.04 0.00 7 6 0.03 0.02 -0.00 -0.00 -0.05 0.00 -0.36 0.72 0.00 8 6 -0.11 -0.19 -0.00 0.23 -0.10 0.00 0.05 -0.11 0.00 9 6 0.23 0.22 0.00 -0.21 -0.02 -0.00 -0.04 0.02 -0.00 10 6 -0.08 -0.28 -0.00 0.16 -0.13 0.00 0.02 -0.02 0.00 11 6 0.06 0.13 0.00 -0.36 0.20 -0.00 -0.03 0.01 0.00 12 6 -0.19 -0.20 -0.00 0.23 -0.04 0.00 0.03 0.01 -0.00 13 6 0.08 0.31 -0.00 -0.10 0.13 0.00 -0.03 0.01 0.00 14 1 0.08 -0.42 0.00 -0.12 -0.21 -0.00 -0.04 -0.02 -0.00 15 1 0.32 0.05 0.00 -0.10 -0.25 -0.00 -0.03 -0.02 0.00 16 7 0.05 -0.00 0.00 0.42 -0.25 -0.00 0.00 -0.01 0.00 17 8 -0.04 0.00 -0.00 -0.20 0.03 0.00 0.00 0.00 -0.00 18 8 -0.00 -0.00 -0.00 -0.12 0.16 0.00 -0.00 0.00 -0.00 19 1 -0.09 0.32 0.00 0.19 0.14 -0.00 0.02 0.05 0.00 20 1 -0.40 -0.10 -0.00 0.20 0.21 0.00 0.03 0.07 -0.00 21 8 -0.01 0.01 0.00 -0.01 0.04 -0.00 0.23 -0.45 -0.00 22 1 0.01 0.01 0.01 0.01 0.00 -0.00 -0.13 -0.06 -0.04 23 1 0.01 0.01 -0.01 0.01 0.00 0.00 -0.13 -0.06 0.04 55 56 57 A' A' A" Frequencies -- 3062.6243 3076.9942 3115.5990 Red. masses -- 1.0354 1.0582 1.1080 Frc consts -- 5.7219 5.9028 6.3369 IR Inten -- 14.9858 15.4136 3.7953 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.03 0.06 -0.00 0.00 -0.00 -0.08 2 6 -0.05 0.01 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.05 3 1 0.33 0.49 -0.00 0.05 0.08 0.00 0.00 0.00 0.01 4 1 0.12 -0.31 0.47 -0.01 0.02 -0.04 -0.07 0.19 -0.28 5 1 0.12 -0.31 -0.47 -0.01 0.02 0.04 0.07 -0.19 -0.28 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 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 17 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 18 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 19 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 20 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 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 0.17 -0.36 0.58 0.16 -0.33 0.50 23 1 -0.00 0.00 0.00 0.17 -0.36 -0.58 -0.16 0.33 0.50 58 59 60 A' A" A' Frequencies -- 3134.2054 3143.1392 3232.8009 Red. masses -- 1.1018 1.1057 1.0901 Frc consts -- 6.3770 6.4362 6.7123 IR Inten -- 23.7523 37.6441 0.6964 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.00 -0.05 0.00 -0.00 0.00 2 6 -0.02 -0.09 0.00 -0.00 -0.00 -0.08 -0.00 0.00 0.00 3 1 0.46 0.65 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 1 -0.10 0.21 -0.34 0.14 -0.34 0.50 -0.00 0.00 -0.00 5 1 -0.10 0.21 0.34 -0.14 0.34 0.50 -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 0.04 -0.07 0.00 10 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 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 0.03 -0.00 -0.00 15 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.03 -0.00 16 7 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 17 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 18 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.25 -0.00 -0.00 20 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.45 0.85 0.00 21 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 22 1 -0.02 0.04 -0.07 0.09 -0.18 0.28 -0.00 0.00 -0.00 23 1 -0.02 0.04 0.07 -0.09 0.18 0.28 -0.00 0.00 0.00 61 62 63 A' A' A' Frequencies -- 3239.0161 3255.1704 3255.6408 Red. masses -- 1.0894 1.0930 1.0940 Frc consts -- 6.7338 6.8236 6.8321 IR Inten -- 0.9238 0.6258 1.0578 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 -0.01 0.02 -0.00 -0.01 0.02 -0.00 10 6 -0.00 0.00 -0.00 -0.06 -0.00 -0.00 -0.06 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 0.02 -0.03 -0.00 -0.02 0.05 0.00 0.03 -0.05 0.00 13 6 -0.08 0.00 0.00 -0.02 -0.00 -0.00 0.03 0.00 0.00 14 1 0.92 -0.02 0.00 0.23 -0.00 0.00 -0.30 0.00 -0.00 15 1 -0.18 0.33 0.00 0.29 -0.55 0.00 -0.32 0.60 -0.00 16 7 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 17 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 18 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 19 1 0.02 -0.00 0.00 0.72 -0.00 0.00 0.64 -0.00 -0.00 20 1 0.02 -0.05 -0.00 0.08 -0.15 -0.00 0.08 -0.16 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 7 and mass 14.00307 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 1 and mass 1.00783 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 -- 862.914854 6292.519402 7132.842777 X 0.655036 0.755598 0.000000 Y 0.755598 -0.655036 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) 0.10037 0.01376 0.01214 Rotational constants (GHZ): 2.09145 0.28681 0.25302 Zero-point vibrational energy 459455.1 (Joules/Mol) 109.81240 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 46.91 85.08 97.55 113.17 128.91 (Kelvin) 194.07 296.47 360.57 388.72 408.03 428.23 535.58 606.70 680.07 682.86 738.53 786.76 923.96 977.66 1041.68 1047.47 1133.31 1178.20 1223.01 1242.64 1266.89 1291.71 1294.33 1429.74 1449.13 1489.24 1509.25 1624.41 1627.90 1644.34 1663.62 1714.97 1732.49 1880.33 1881.30 1911.16 1983.47 2013.02 2038.65 2086.03 2089.14 2182.71 2196.28 2209.02 2223.55 2330.16 2385.68 2404.52 2593.31 4406.43 4427.11 4482.65 4509.42 4522.28 4651.28 4660.22 4683.46 4684.14 Zero-point correction= 0.174997 (Hartree/Particle) Thermal correction to Energy= 0.187659 Thermal correction to Enthalpy= 0.188603 Thermal correction to Gibbs Free Energy= 0.134056 Sum of electronic and zero-point Energies= -703.772124 Sum of electronic and thermal Energies= -703.759462 Sum of electronic and thermal Enthalpies= -703.758518 Sum of electronic and thermal Free Energies= -703.813065 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 117.758 45.857 114.805 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.709 Rotational 0.889 2.981 32.027 Vibrational 115.980 39.896 41.069 Vibration 1 0.594 1.983 5.664 Vibration 2 0.596 1.974 4.486 Vibration 3 0.598 1.970 4.216 Vibration 4 0.600 1.964 3.924 Vibration 5 0.602 1.957 3.669 Vibration 6 0.613 1.919 2.875 Vibration 7 0.641 1.831 2.078 Vibration 8 0.663 1.762 1.726 Vibration 9 0.674 1.728 1.595 Vibration 10 0.682 1.704 1.512 Vibration 11 0.691 1.678 1.430 Vibration 12 0.744 1.529 1.071 Vibration 13 0.784 1.423 0.886 Vibration 14 0.830 1.311 0.730 Vibration 15 0.831 1.306 0.725 Vibration 16 0.868 1.221 0.626 Vibration 17 0.902 1.147 0.551 Q Log10(Q) Ln(Q) Total Bot 0.218138D-61 -61.661268 -141.980316 Total V=0 0.678864D+19 18.831783 43.361782 Vib (Bot) 0.914483D-76 -76.038824 -175.085864 Vib (Bot) 1 0.634908D+01 0.802711 1.848309 Vib (Bot) 2 0.349251D+01 0.543138 1.250621 Vib (Bot) 3 0.304279D+01 0.483272 1.112775 Vib (Bot) 4 0.261871D+01 0.418088 0.962683 Vib (Bot) 5 0.229494D+01 0.360772 0.830708 Vib (Bot) 6 0.150952D+01 0.178840 0.411795 Vib (Bot) 7 0.965393D+00 -0.015296 -0.035220 Vib (Bot) 8 0.778563D+00 -0.108706 -0.250306 Vib (Bot) 9 0.715259D+00 -0.145537 -0.335111 Vib (Bot) 10 0.676646D+00 -0.169638 -0.390607 Vib (Bot) 11 0.639807D+00 -0.193951 -0.446589 Vib (Bot) 12 0.488326D+00 -0.311290 -0.716772 Vib (Bot) 13 0.415871D+00 -0.381042 -0.877381 Vib (Bot) 14 0.356045D+00 -0.448495 -1.032697 Vib (Bot) 15 0.354007D+00 -0.450988 -1.038438 Vib (Bot) 16 0.316386D+00 -0.499782 -1.150792 Vib (Bot) 17 0.287861D+00 -0.540817 -1.245277 Vib (V=0) 0.284594D+05 4.454226 10.256235 Vib (V=0) 1 0.686873D+01 0.836877 1.926980 Vib (V=0) 2 0.402812D+01 0.605102 1.393300 Vib (V=0) 3 0.358360D+01 0.554319 1.276367 Vib (V=0) 4 0.316602D+01 0.500513 1.152475 Vib (V=0) 5 0.284878D+01 0.454659 1.046890 Vib (V=0) 6 0.209018D+01 0.320183 0.737249 Vib (V=0) 7 0.158719D+01 0.200629 0.461966 Vib (V=0) 8 0.142529D+01 0.153903 0.354375 Vib (V=0) 9 0.137269D+01 0.137574 0.316775 Vib (V=0) 10 0.134134D+01 0.127538 0.293668 Vib (V=0) 11 0.131201D+01 0.117936 0.271557 Vib (V=0) 12 0.119890D+01 0.078783 0.181405 Vib (V=0) 13 0.115034D+01 0.060828 0.140062 Vib (V=0) 14 0.111381D+01 0.046813 0.107791 Vib (V=0) 15 0.111263D+01 0.046353 0.106731 Vib (V=0) 16 0.109169D+01 0.038100 0.087729 Vib (V=0) 17 0.107694D+01 0.032193 0.074127 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.107074D+09 8.029683 18.489029 Rotational 0.222778D+07 6.347873 14.616518 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000293207 -0.000000000 0.000047295 2 6 -0.000044449 0.000000000 0.000033089 3 1 -0.000009258 0.000000000 -0.000012912 4 1 0.000001819 0.000000209 0.000008173 5 1 0.000001819 -0.000000209 0.000008173 6 8 -0.000052306 0.000000000 0.000256338 7 6 -0.000052724 0.000000000 0.000033865 8 6 -0.000046617 0.000000000 -0.000158731 9 6 -0.000071821 0.000000000 0.000003266 10 6 -0.000045168 0.000000000 -0.000000261 11 6 0.000042483 -0.000000000 0.000038272 12 6 -0.000086588 0.000000000 -0.000026999 13 6 0.000023938 -0.000000000 0.000034424 14 1 -0.000008150 0.000000000 -0.000011495 15 1 0.000013196 -0.000000000 -0.000003513 16 7 -0.000171964 0.000000000 0.000049551 17 8 0.000120299 -0.000000000 0.000053082 18 8 0.000169348 -0.000000000 -0.000076892 19 1 -0.000011955 0.000000000 -0.000025027 20 1 0.000010245 -0.000000000 0.000003289 21 8 0.000076245 -0.000000000 -0.000244545 22 1 -0.000075801 0.000018413 -0.000004221 23 1 -0.000075801 -0.000018413 -0.000004221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293207 RMS 0.000073708 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000334349 RMS 0.000060026 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 --- 0.00225 0.00275 0.00320 0.00391 0.01689 Eigenvalues --- 0.01808 0.01885 0.02043 0.02095 0.02166 Eigenvalues --- 0.02392 0.02609 0.02752 0.02817 0.04531 Eigenvalues --- 0.04681 0.04834 0.06224 0.06538 0.09688 Eigenvalues --- 0.10955 0.11233 0.11240 0.11681 0.12189 Eigenvalues --- 0.12523 0.12957 0.13747 0.16988 0.17492 Eigenvalues --- 0.17909 0.19514 0.20611 0.22768 0.23078 Eigenvalues --- 0.23335 0.24395 0.24575 0.26508 0.29342 Eigenvalues --- 0.30876 0.33307 0.33657 0.34172 0.34216 Eigenvalues --- 0.34727 0.34917 0.35485 0.36363 0.36960 Eigenvalues --- 0.37105 0.38056 0.38370 0.40720 0.42936 Eigenvalues --- 0.45076 0.46529 0.47303 0.47563 0.51971 Eigenvalues --- 0.61192 0.77969 0.86734 Angle between quadratic step and forces= 48.03 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031982 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 3.51D-08 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86548 0.00004 0.00000 0.00007 0.00007 2.86554 R2 2.73739 0.00011 0.00000 0.00064 0.00064 2.73803 R3 2.06838 -0.00005 0.00000 -0.00018 -0.00018 2.06820 R4 2.06838 -0.00005 0.00000 -0.00018 -0.00018 2.06820 R5 2.06979 -0.00001 0.00000 -0.00002 -0.00002 2.06977 R6 2.06865 0.00000 0.00000 -0.00001 -0.00001 2.06864 R7 2.06865 0.00000 0.00000 -0.00001 -0.00001 2.06864 R8 2.54535 0.00033 0.00000 0.00055 0.00055 2.54590 R9 2.82835 0.00009 0.00000 0.00030 0.00030 2.82866 R10 2.29557 0.00021 0.00000 0.00022 0.00022 2.29579 R11 2.64875 -0.00000 0.00000 -0.00002 -0.00002 2.64872 R12 2.64938 0.00003 0.00000 0.00004 0.00004 2.64942 R13 2.62758 -0.00005 0.00000 -0.00010 -0.00010 2.62748 R14 2.04934 0.00001 0.00000 0.00002 0.00002 2.04935 R15 2.63447 -0.00006 0.00000 -0.00009 -0.00009 2.63438 R16 2.04618 0.00003 0.00000 0.00004 0.00004 2.04623 R17 2.63356 -0.00005 0.00000 -0.00013 -0.00013 2.63343 R18 2.78769 -0.00012 0.00000 -0.00017 -0.00017 2.78751 R19 2.62975 0.00002 0.00000 0.00009 0.00009 2.62984 R20 2.04625 -0.00001 0.00000 -0.00004 -0.00004 2.04621 R21 2.04763 -0.00001 0.00000 -0.00003 -0.00003 2.04760 R22 2.32433 -0.00007 0.00000 -0.00006 -0.00006 2.32427 R23 2.32498 -0.00018 0.00000 -0.00027 -0.00027 2.32471 A1 1.87637 -0.00002 0.00000 -0.00032 -0.00032 1.87605 A2 1.95899 0.00003 0.00000 0.00032 0.00032 1.95931 A3 1.95899 0.00003 0.00000 0.00032 0.00032 1.95931 A4 1.89472 -0.00003 0.00000 -0.00047 -0.00047 1.89425 A5 1.89472 -0.00003 0.00000 -0.00047 -0.00047 1.89425 A6 1.87837 0.00001 0.00000 0.00057 0.00057 1.87893 A7 1.91432 -0.00002 0.00000 -0.00009 -0.00009 1.91423 A8 1.93747 0.00001 0.00000 0.00003 0.00003 1.93750 A9 1.93747 0.00001 0.00000 0.00003 0.00003 1.93750 A10 1.89012 0.00000 0.00000 -0.00001 -0.00001 1.89011 A11 1.89012 0.00000 0.00000 -0.00001 -0.00001 1.89011 A12 1.89305 -0.00001 0.00000 0.00004 0.00004 1.89310 A13 2.02292 0.00009 0.00000 0.00005 0.00005 2.02297 A14 1.96084 0.00006 0.00000 0.00024 0.00024 1.96108 A15 2.16079 0.00013 0.00000 0.00040 0.00040 2.16119 A16 2.16155 -0.00019 0.00000 -0.00064 -0.00064 2.16091 A17 2.05277 0.00002 0.00000 0.00009 0.00009 2.05286 A18 2.13467 -0.00002 0.00000 -0.00016 -0.00016 2.13451 A19 2.09575 0.00000 0.00000 0.00006 0.00006 2.09581 A20 2.10024 0.00001 0.00000 -0.00000 -0.00000 2.10024 A21 2.07223 -0.00001 0.00000 -0.00012 -0.00012 2.07211 A22 2.11072 0.00001 0.00000 0.00012 0.00012 2.11084 A23 2.06814 -0.00003 0.00000 -0.00013 -0.00013 2.06801 A24 2.12667 0.00002 0.00000 0.00013 0.00013 2.12680 A25 2.08837 0.00001 0.00000 0.00000 0.00000 2.08837 A26 2.13476 0.00008 0.00000 0.00029 0.00029 2.13505 A27 2.07500 -0.00012 0.00000 -0.00038 -0.00038 2.07462 A28 2.07343 0.00004 0.00000 0.00009 0.00009 2.07352 A29 2.07100 -0.00004 0.00000 -0.00018 -0.00018 2.07082 A30 2.08702 0.00003 0.00000 0.00014 0.00014 2.08716 A31 2.12516 0.00002 0.00000 0.00004 0.00004 2.12520 A32 2.09647 -0.00002 0.00000 -0.00003 -0.00003 2.09644 A33 2.08936 0.00001 0.00000 0.00004 0.00004 2.08940 A34 2.09735 0.00000 0.00000 -0.00000 -0.00000 2.09735 A35 2.05269 -0.00013 0.00000 -0.00032 -0.00032 2.05236 A36 2.05256 -0.00001 0.00000 -0.00000 -0.00000 2.05256 A37 2.17794 0.00013 0.00000 0.00033 0.00033 2.17826 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05352 -0.00000 0.00000 -0.00005 -0.00005 -1.05357 D3 1.05352 0.00000 0.00000 0.00005 0.00005 1.05357 D4 1.05918 0.00003 0.00000 0.00060 0.00060 1.05978 D5 -3.13593 0.00002 0.00000 0.00055 0.00055 -3.13538 D6 -1.02889 0.00003 0.00000 0.00065 0.00065 -1.02824 D7 -1.05918 -0.00003 0.00000 -0.00060 -0.00060 -1.05978 D8 1.02889 -0.00003 0.00000 -0.00065 -0.00065 1.02824 D9 3.13593 -0.00002 0.00000 -0.00055 -0.00055 3.13538 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.01856 0.00001 0.00000 -0.00008 -0.00008 -1.01864 D12 1.01856 -0.00001 0.00000 0.00008 0.00008 1.01864 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 0.000334 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.001489 0.001800 YES RMS Displacement 0.000320 0.001200 YES Predicted change in Energy=-4.890465D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5163 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -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) 1.3469 -DE/DX = 0.0003 ! ! R9 R(7,8) 1.4967 -DE/DX = 0.0001 ! ! R10 R(7,21) 1.2148 -DE/DX = 0.0002 ! ! R11 R(8,9) 1.4017 -DE/DX = 0.0 ! ! R12 R(8,13) 1.402 -DE/DX = 0.0 ! ! R13 R(9,10) 1.3905 -DE/DX = 0.0 ! ! R14 R(9,20) 1.0845 -DE/DX = 0.0 ! ! R15 R(10,11) 1.3941 -DE/DX = -0.0001 ! ! R16 R(10,19) 1.0828 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3936 -DE/DX = 0.0 ! ! R18 R(11,16) 1.4752 -DE/DX = -0.0001 ! ! R19 R(12,13) 1.3916 -DE/DX = 0.0 ! ! R20 R(12,15) 1.0828 -DE/DX = 0.0 ! ! R21 R(13,14) 1.0836 -DE/DX = 0.0 ! ! R22 R(16,17) 1.23 -DE/DX = -0.0001 ! ! R23 R(16,18) 1.2303 -DE/DX = -0.0002 ! ! A1 A(2,1,6) 107.5083 -DE/DX = 0.0 ! ! A2 A(2,1,22) 112.242 -DE/DX = 0.0 ! ! A3 A(2,1,23) 112.242 -DE/DX = 0.0 ! ! A4 A(6,1,22) 108.5595 -DE/DX = 0.0 ! ! A5 A(6,1,23) 108.5595 -DE/DX = 0.0 ! ! A6 A(22,1,23) 107.6224 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.6823 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.0089 -DE/DX = 0.0 ! ! A9 A(1,2,5) 111.0089 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.2957 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.2957 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.4641 -DE/DX = 0.0 ! ! A13 A(1,6,7) 115.9049 -DE/DX = 0.0001 ! ! A14 A(6,7,8) 112.348 -DE/DX = 0.0001 ! ! A15 A(6,7,21) 123.8044 -DE/DX = 0.0001 ! ! A16 A(8,7,21) 123.8476 -DE/DX = -0.0002 ! ! A17 A(7,8,9) 117.615 -DE/DX = 0.0 ! ! A18 A(7,8,13) 122.3074 -DE/DX = 0.0 ! ! A19 A(9,8,13) 120.0776 -DE/DX = 0.0 ! ! A20 A(8,9,10) 120.3349 -DE/DX = 0.0 ! ! A21 A(8,9,20) 118.7299 -DE/DX = 0.0 ! ! A22 A(10,9,20) 120.9352 -DE/DX = 0.0 ! ! A23 A(9,10,11) 118.4959 -DE/DX = 0.0 ! ! A24 A(9,10,19) 121.8494 -DE/DX = 0.0 ! ! A25 A(11,10,19) 119.6547 -DE/DX = 0.0 ! ! A26 A(10,11,12) 122.313 -DE/DX = 0.0001 ! ! A27 A(10,11,16) 118.8885 -DE/DX = -0.0001 ! ! A28 A(12,11,16) 118.7985 -DE/DX = 0.0 ! ! A29 A(11,12,13) 118.6598 -DE/DX = 0.0 ! ! A30 A(11,12,15) 119.5774 -DE/DX = 0.0 ! ! A31 A(13,12,15) 121.7628 -DE/DX = 0.0 ! ! A32 A(8,13,12) 120.1189 -DE/DX = 0.0 ! ! A33 A(8,13,14) 119.7116 -DE/DX = 0.0 ! ! A34 A(12,13,14) 120.1695 -DE/DX = 0.0 ! ! A35 A(11,16,17) 117.6104 -DE/DX = -0.0001 ! ! A36 A(11,16,18) 117.6029 -DE/DX = 0.0 ! ! A37 A(17,16,18) 124.7867 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.3622 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 60.3622 -DE/DX = 0.0 ! ! D4 D(22,1,2,3) 60.6866 -DE/DX = 0.0 ! ! D5 D(22,1,2,4) -179.6756 -DE/DX = 0.0 ! ! D6 D(22,1,2,5) -58.9511 -DE/DX = 0.0 ! ! D7 D(23,1,2,3) -60.6866 -DE/DX = 0.0 ! ! D8 D(23,1,2,4) 58.9511 -DE/DX = 0.0 ! ! D9 D(23,1,2,5) 179.6756 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D11 D(22,1,6,7) -58.359 -DE/DX = 0.0 ! ! D12 D(23,1,6,7) 58.359 -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(8,9,10,19) 180.0 -DE/DX = 0.0 ! ! D29 D(20,9,10,11) 180.0 -DE/DX = 0.0 ! ! D30 D(20,9,10,19) 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(19,10,11,12) -180.0 -DE/DX = 0.0 ! ! D34 D(19,10,11,16) 0.0 -DE/DX = 0.0 ! ! D35 D(10,11,12,13) 0.0 -DE/DX = 0.0 ! ! D36 D(10,11,12,15) 180.0 -DE/DX = 0.0 ! ! D37 D(16,11,12,13) 180.0 -DE/DX = 0.0 ! ! D38 D(16,11,12,15) 0.0 -DE/DX = 0.0 ! ! D39 D(10,11,16,17) 0.0 -DE/DX = 0.0 ! ! D40 D(10,11,16,18) 180.0 -DE/DX = 0.0 ! ! D41 D(12,11,16,17) 180.0 -DE/DX = 0.0 ! ! D42 D(12,11,16,18) 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 0.184207D+01 0.468206D+01 0.156177D+02 x 0.133359D+01 0.338965D+01 0.113066D+02 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.127073D+01 0.322986D+01 0.107737D+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 0.114925D+03 0.170301D+02 0.189485D+02 aniso 0.105925D+03 0.156965D+02 0.174647D+02 xx 0.161701D+03 0.239617D+02 0.266609D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.517907D+02 0.767459D+01 0.853913D+01 zx 0.227874D+02 0.337675D+01 0.375714D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.131282D+03 0.194540D+02 0.216455D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00800194 -0.00000004 -0.41439412 6 -2.17317060 0.00000001 1.46257333 1 -1.42335537 -0.00000000 3.39177107 1 -3.35909307 1.67848491 1.22678330 1 -3.35909315 -1.67848482 1.22678330 8 -1.09574030 -0.00000001 -2.92639220 6 0.56346003 -0.00000005 -4.85663812 6 -0.71927935 -0.00000002 -7.37738569 6 0.81564430 -0.00000006 -9.53605893 6 -0.26356848 -0.00000003 -11.93177514 6 -2.89080934 0.00000003 -12.12680272 6 -4.45946709 0.00000007 -10.01139900 6 -3.35717222 0.00000004 -7.62381996 1 -4.53307206 0.00000007 -5.94749920 1 -6.49055094 0.00000012 -10.26010176 7 -4.05317332 0.00000006 -14.66059453 8 -2.63029023 0.00000003 -16.49849866 8 -6.37505616 0.00000012 -14.78064787 1 0.87768585 -0.00000006 -13.63012852 1 2.85104753 -0.00000011 -9.29750179 8 2.84251603 -0.00000011 -4.58175760 1 1.19753850 -1.66934326 -0.21899894 1 1.19753859 1.66934313 -0.21899894 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.184207D+01 0.468206D+01 0.156177D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.184207D+01 0.468206D+01 0.156177D+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 0.114925D+03 0.170301D+02 0.189485D+02 aniso 0.105925D+03 0.156965D+02 0.174647D+02 xx 0.122997D+03 0.182263D+02 0.202795D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.517907D+02 0.767459D+01 0.853913D+01 zx 0.140924D+02 0.208827D+01 0.232352D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.169987D+03 0.251894D+02 0.280270D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\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 para nitrobenzoate\\0,1\C,-0.1616777134,-0.0000000 173,-0.1482074234\C,-0.2329879623,-0.0000000103,1.3664603355\H,0.77981 53845,-0.000000032,1.7834484175\H,-0.7562369288,0.8882159435,1.7347194 196\H,-0.7562369696,-0.8882159373,1.734719426\O,-1.5211126017,0.000000 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UNDER MOST GREENE GRASSE LY MOST GREATE SNAKES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 29 minutes 12.0 seconds. Elapsed time: 0 days 0 hours 2 minutes 26.7 seconds. File lengths (MBytes): RWF= 139 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 06:06:45 2020.