Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/122275/Gau-1320832.inp" -scrdir="/scratch/webmo-1704971/122275/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1320833. 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 10-Mar-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) 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=4,6=6,7=112,11=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=4,6=6,7=112,11=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; --------------------------------------- C10H9O2N N-Phenylsuccinimide C2v planar --------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 4 B8 5 A7 6 D6 0 H 9 B9 4 A8 5 D7 0 H 8 B10 9 A9 4 D8 0 H 7 B11 6 A10 5 D9 0 H 6 B12 7 A11 8 D10 0 H 5 B13 6 A12 7 D11 0 C 3 B14 4 A13 5 D12 0 C 1 B15 2 A14 3 D13 0 H 16 B16 1 A15 2 D14 0 H 16 B17 1 A16 2 D15 0 O 15 B18 16 A17 1 D16 0 O 2 B19 3 A18 4 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 Variables: B1 1.52006 B2 1.40539 B3 1.43148 B4 1.39198 B5 1.38941 B6 1.39086 B7 1.39086 B8 1.39198 B9 1.08107 B10 1.08318 B11 1.08329 B12 1.08318 B13 1.08107 B14 1.40539 B15 1.52955 B16 1.09114 B17 1.09114 B18 1.20417 B19 1.20417 B20 1.09114 B21 1.09114 A1 108.15889 A2 123.62785 A3 119.7641 A4 119.55171 A5 120.32095 A6 119.78288 A7 120.47179 A8 119.9772 A9 119.49024 A10 120.10856 A11 120.18881 A12 120.47108 A13 123.62785 A14 105.46896 A15 113.6275 A16 113.6275 A17 126.6913 A18 125.14981 A19 108.18125 A20 108.18125 D1 -180. D2 180. D3 180. D4 0. D5 0. D6 0. D7 180. D8 180. D9 180. D10 180. D11 180. D12 0. D13 0. D14 118.3228 D15 -118.3228 D16 180. D17 0. D18 121.91047 D19 -121.91047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5201 estimate D2E/DX2 ! ! R2 R(1,16) 1.5296 estimate D2E/DX2 ! ! R3 R(1,21) 1.0911 estimate D2E/DX2 ! ! R4 R(1,22) 1.0911 estimate D2E/DX2 ! ! R5 R(2,3) 1.4054 estimate D2E/DX2 ! ! R6 R(2,20) 1.2042 estimate D2E/DX2 ! ! R7 R(3,4) 1.4315 estimate D2E/DX2 ! ! R8 R(3,15) 1.4054 estimate D2E/DX2 ! ! R9 R(4,5) 1.392 estimate D2E/DX2 ! ! R10 R(4,9) 1.392 estimate D2E/DX2 ! ! R11 R(5,6) 1.3894 estimate D2E/DX2 ! ! R12 R(5,14) 1.0811 estimate D2E/DX2 ! ! R13 R(6,7) 1.3909 estimate D2E/DX2 ! ! R14 R(6,13) 1.0832 estimate D2E/DX2 ! ! R15 R(7,8) 1.3909 estimate D2E/DX2 ! ! R16 R(7,12) 1.0833 estimate D2E/DX2 ! ! R17 R(8,9) 1.3894 estimate D2E/DX2 ! ! R18 R(8,11) 1.0832 estimate D2E/DX2 ! ! R19 R(9,10) 1.0811 estimate D2E/DX2 ! ! R20 R(15,16) 1.5201 estimate D2E/DX2 ! ! R21 R(15,19) 1.2042 estimate D2E/DX2 ! ! R22 R(16,17) 1.0911 estimate D2E/DX2 ! ! R23 R(16,18) 1.0911 estimate D2E/DX2 ! ! A1 A(2,1,16) 105.469 estimate D2E/DX2 ! ! A2 A(2,1,21) 108.1812 estimate D2E/DX2 ! ! A3 A(2,1,22) 108.1812 estimate D2E/DX2 ! ! A4 A(16,1,21) 113.6275 estimate D2E/DX2 ! ! A5 A(16,1,22) 113.6275 estimate D2E/DX2 ! ! A6 A(21,1,22) 107.5097 estimate D2E/DX2 ! ! A7 A(1,2,3) 108.1589 estimate D2E/DX2 ! ! A8 A(1,2,20) 126.6913 estimate D2E/DX2 ! ! A9 A(3,2,20) 125.1498 estimate D2E/DX2 ! ! A10 A(2,3,4) 123.6278 estimate D2E/DX2 ! ! A11 A(2,3,15) 112.7443 estimate D2E/DX2 ! ! A12 A(4,3,15) 123.6278 estimate D2E/DX2 ! ! A13 A(3,4,5) 119.7641 estimate D2E/DX2 ! ! A14 A(3,4,9) 119.7641 estimate D2E/DX2 ! ! A15 A(5,4,9) 120.4718 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.5517 estimate D2E/DX2 ! ! A17 A(4,5,14) 119.9772 estimate D2E/DX2 ! ! A18 A(6,5,14) 120.4711 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.3209 estimate D2E/DX2 ! ! A20 A(5,6,13) 119.4902 estimate D2E/DX2 ! ! A21 A(7,6,13) 120.1888 estimate D2E/DX2 ! ! A22 A(6,7,8) 119.7829 estimate D2E/DX2 ! ! A23 A(6,7,12) 120.1086 estimate D2E/DX2 ! ! A24 A(8,7,12) 120.1086 estimate D2E/DX2 ! ! A25 A(7,8,9) 120.3209 estimate D2E/DX2 ! ! A26 A(7,8,11) 120.1888 estimate D2E/DX2 ! ! A27 A(9,8,11) 119.4902 estimate D2E/DX2 ! ! A28 A(4,9,8) 119.5517 estimate D2E/DX2 ! ! A29 A(4,9,10) 119.9772 estimate D2E/DX2 ! ! A30 A(8,9,10) 120.4711 estimate D2E/DX2 ! ! A31 A(3,15,16) 108.1589 estimate D2E/DX2 ! ! A32 A(3,15,19) 125.1498 estimate D2E/DX2 ! ! A33 A(16,15,19) 126.6913 estimate D2E/DX2 ! ! A34 A(1,16,15) 105.469 estimate D2E/DX2 ! ! A35 A(1,16,17) 113.6275 estimate D2E/DX2 ! ! A36 A(1,16,18) 113.6275 estimate D2E/DX2 ! ! A37 A(15,16,17) 108.1812 estimate D2E/DX2 ! ! A38 A(15,16,18) 108.1812 estimate D2E/DX2 ! ! A39 A(17,16,18) 107.5097 estimate D2E/DX2 ! ! D1 D(16,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(16,1,2,20) -180.0 estimate D2E/DX2 ! ! D3 D(21,1,2,3) 121.9105 estimate D2E/DX2 ! ! D4 D(21,1,2,20) -58.0895 estimate D2E/DX2 ! ! D5 D(22,1,2,3) -121.9105 estimate D2E/DX2 ! ! D6 D(22,1,2,20) 58.0895 estimate D2E/DX2 ! ! D7 D(2,1,16,15) 0.0 estimate D2E/DX2 ! ! D8 D(2,1,16,17) 118.3228 estimate D2E/DX2 ! ! D9 D(2,1,16,18) -118.3228 estimate D2E/DX2 ! ! D10 D(21,1,16,15) -118.3228 estimate D2E/DX2 ! ! D11 D(21,1,16,17) 0.0 estimate D2E/DX2 ! ! D12 D(21,1,16,18) 123.3544 estimate D2E/DX2 ! ! D13 D(22,1,16,15) 118.3228 estimate D2E/DX2 ! ! D14 D(22,1,16,17) -123.3544 estimate D2E/DX2 ! ! D15 D(22,1,16,18) 0.0 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D17 D(1,2,3,15) 0.0 estimate D2E/DX2 ! ! D18 D(20,2,3,4) 0.0 estimate D2E/DX2 ! ! D19 D(20,2,3,15) 180.0 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D21 D(2,3,4,9) 0.0 estimate D2E/DX2 ! ! D22 D(15,3,4,5) 0.0 estimate D2E/DX2 ! ! D23 D(15,3,4,9) 180.0 estimate D2E/DX2 ! ! D24 D(2,3,15,16) 0.0 estimate D2E/DX2 ! ! D25 D(2,3,15,19) 180.0 estimate D2E/DX2 ! ! D26 D(4,3,15,16) 180.0 estimate D2E/DX2 ! ! D27 D(4,3,15,19) 0.0 estimate D2E/DX2 ! ! D28 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D29 D(3,4,5,14) 0.0 estimate D2E/DX2 ! ! D30 D(9,4,5,6) 0.0 estimate D2E/DX2 ! ! D31 D(9,4,5,14) 180.0 estimate D2E/DX2 ! ! D32 D(3,4,9,8) 180.0 estimate D2E/DX2 ! ! D33 D(3,4,9,10) 0.0 estimate D2E/DX2 ! ! D34 D(5,4,9,8) 0.0 estimate D2E/DX2 ! ! D35 D(5,4,9,10) 180.0 estimate D2E/DX2 ! ! D36 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D37 D(4,5,6,13) -180.0 estimate D2E/DX2 ! ! D38 D(14,5,6,7) 180.0 estimate D2E/DX2 ! ! D39 D(14,5,6,13) 0.0 estimate D2E/DX2 ! ! D40 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D41 D(5,6,7,12) 180.0 estimate D2E/DX2 ! ! D42 D(13,6,7,8) 180.0 estimate D2E/DX2 ! ! D43 D(13,6,7,12) 0.0 estimate D2E/DX2 ! ! D44 D(6,7,8,9) 0.0 estimate D2E/DX2 ! ! D45 D(6,7,8,11) -180.0 estimate D2E/DX2 ! ! D46 D(12,7,8,9) 180.0 estimate D2E/DX2 ! ! D47 D(12,7,8,11) 0.0 estimate D2E/DX2 ! ! D48 D(7,8,9,4) 0.0 estimate D2E/DX2 ! ! D49 D(7,8,9,10) -180.0 estimate D2E/DX2 ! ! D50 D(11,8,9,4) 180.0 estimate D2E/DX2 ! ! D51 D(11,8,9,10) 0.0 estimate D2E/DX2 ! ! D52 D(3,15,16,1) 0.0 estimate D2E/DX2 ! ! D53 D(3,15,16,17) -121.9105 estimate D2E/DX2 ! ! D54 D(3,15,16,18) 121.9105 estimate D2E/DX2 ! ! D55 D(19,15,16,1) 180.0 estimate D2E/DX2 ! ! D56 D(19,15,16,17) 58.0895 estimate D2E/DX2 ! ! D57 D(19,15,16,18) -58.0895 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= 129 maximum allowed number of steps= 132. 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 1.520063 3 7 0 1.335396 0.000000 1.958058 4 6 0 1.717195 0.000000 3.337682 5 6 0 3.066079 0.000000 3.681387 6 6 0 3.431691 0.000000 5.021833 7 6 0 2.458169 -0.000000 6.015181 8 6 0 1.112466 -0.000000 5.663658 9 6 0 0.736925 0.000000 4.325959 10 1 0 -0.308328 0.000000 4.049992 11 1 0 0.348836 -0.000000 6.431875 12 1 0 2.747100 -0.000000 7.059228 13 1 0 4.481623 0.000000 5.288163 14 1 0 3.820742 0.000000 2.907308 15 6 0 2.255622 0.000000 0.895840 16 6 0 1.474144 0.000000 -0.407956 17 1 0 1.769119 -0.879994 -0.981694 18 1 0 1.769119 0.879994 -0.981694 19 8 0 3.453731 0.000000 1.016555 20 8 0 -0.965587 -0.000000 2.239562 21 1 0 -0.547971 -0.879994 -0.340460 22 1 0 -0.547971 0.879994 -0.340460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520063 0.000000 3 N 2.370079 1.405390 0.000000 4 C 3.753516 2.500500 1.431480 0.000000 5 C 4.790976 3.751288 2.442361 1.391984 0.000000 6 C 6.082377 4.902948 3.712300 2.403302 1.389413 7 C 6.498076 5.123346 4.209616 2.778136 2.411669 8 C 5.771880 4.290333 3.712300 2.403302 2.783164 9 C 4.388278 2.901054 2.442361 1.391984 2.416698 10 H 4.061711 2.548648 2.660455 2.147121 3.394480 11 H 6.441327 4.924183 4.581303 3.383258 3.866341 12 H 7.574909 6.182952 5.292905 3.861425 3.392868 13 H 6.931782 5.855213 4.581303 3.383258 2.141376 14 H 4.801094 4.064790 2.660455 2.147121 1.081071 15 C 2.427006 2.340403 1.405390 2.500500 2.901054 16 C 1.529552 2.427006 2.370079 3.753516 4.388278 17 H 2.206331 3.187940 3.099137 4.408413 4.919433 18 H 2.206331 3.187940 3.099137 4.408413 4.919433 19 O 3.600228 3.490240 2.318139 2.898826 2.692880 20 O 2.438851 1.204175 2.318139 2.898826 4.281728 21 H 1.091135 2.129838 3.099137 4.408413 5.478230 22 H 1.091135 2.129838 3.099137 4.408413 5.478230 6 7 8 9 10 6 C 0.000000 7 C 1.390858 0.000000 8 C 2.406397 1.390858 0.000000 9 C 2.783164 2.411669 1.389413 0.000000 10 H 3.864224 3.393446 2.150017 1.081071 0.000000 11 H 3.390017 2.150098 1.083184 2.141376 2.470877 12 H 2.149336 1.083289 2.149336 3.392868 4.288490 13 H 1.083184 2.150098 3.390017 3.866341 4.947393 14 H 2.150017 3.393446 3.864224 3.394480 4.284267 15 C 4.290333 5.123346 4.902948 3.751288 4.064790 16 C 5.771880 6.498076 6.082377 4.790976 4.801094 17 H 6.291333 7.085580 6.735450 5.478230 5.514349 18 H 6.291333 7.085580 6.735450 5.478230 5.514349 19 O 4.005339 5.096804 5.203565 4.281728 4.832684 20 O 5.203565 5.096804 4.005339 2.692880 1.926044 21 H 6.735450 7.085580 6.291333 4.919433 4.484182 22 H 6.735450 7.085580 6.291333 4.919433 4.484182 11 12 13 14 15 11 H 0.000000 12 H 2.478960 0.000000 13 H 4.288123 2.478960 0.000000 14 H 4.947393 4.288490 2.470877 0.000000 15 C 5.855213 6.182952 4.924183 2.548648 0.000000 16 C 6.931782 7.574909 6.441327 4.061711 1.520063 17 H 7.599513 8.147838 6.887901 4.484182 2.129838 18 H 7.599513 8.147838 6.887901 4.484182 2.129838 19 O 6.242280 6.083850 4.393540 1.926044 1.204175 20 O 4.393540 6.083850 6.242280 4.832684 3.490240 21 H 6.887901 8.147838 7.599513 5.514349 3.187940 22 H 6.887901 8.147838 7.599513 5.514349 3.187940 16 17 18 19 20 16 C 0.000000 17 H 1.091135 0.000000 18 H 1.091135 1.759989 0.000000 19 O 2.438851 2.757772 2.757772 0.000000 20 O 3.600228 4.316190 4.316190 4.585425 0.000000 21 H 2.206331 2.404181 2.979538 4.316190 2.757772 22 H 2.206331 2.979538 2.404181 4.316190 2.757772 21 22 21 H 0.000000 22 H 1.759989 0.000000 Stoichiometry C10H9NO2 Framework group C2V[C2(HCCN),SGV(C8H4O2),X(H4)] Deg. of freedom 20 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.764776 2.954138 2 6 0 0.000000 1.170201 1.489139 3 7 0 0.000000 -0.000000 0.710839 4 6 0 -0.000000 0.000000 -0.720641 5 6 0 0.000000 -1.208349 -1.411664 6 6 0 0.000000 -1.203199 -2.801067 7 6 0 -0.000000 0.000000 -3.498777 8 6 0 0.000000 1.203199 -2.801067 9 6 0 0.000000 1.208349 -1.411664 10 1 0 0.000000 2.142134 -0.866907 11 1 0 0.000000 2.144062 -3.337783 12 1 0 -0.000000 0.000000 -4.582066 13 1 0 -0.000000 -2.144062 -3.337783 14 1 0 -0.000000 -2.142134 -0.866907 15 6 0 -0.000000 -1.170201 1.489139 16 6 0 -0.000000 -0.764776 2.954138 17 1 0 0.879994 -1.202091 3.428418 18 1 0 -0.879994 -1.202091 3.428418 19 8 0 0.000000 -2.292712 1.053242 20 8 0 0.000000 2.292712 1.053242 21 1 0 0.879994 1.202091 3.428418 22 1 0 -0.879994 1.202091 3.428418 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6182123 0.6396209 0.4610340 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 170 symmetry adapted cartesian basis functions of A1 symmetry. There are 54 symmetry adapted cartesian basis functions of A2 symmetry. There are 67 symmetry adapted cartesian basis functions of B1 symmetry. There are 140 symmetry adapted cartesian basis functions of B2 symmetry. There are 154 symmetry adapted basis functions of A1 symmetry. There are 54 symmetry adapted basis functions of A2 symmetry. There are 67 symmetry adapted basis functions of B1 symmetry. There are 130 symmetry adapted basis functions of B2 symmetry. 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 758.5967748833 Hartrees. NAtoms= 22 NActive= 22 NUniq= 12 SFac= 3.36D+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= 405 RedAO= T EigKep= 1.03D-06 NBF= 154 54 67 130 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 154 54 67 130 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (B2) (B1) Virtual (A2) (B1) (A2) (B1) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (B2) (B1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A2) (A1) (B1) (B1) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A2) (B1) (A2) (A1) (B2) (B1) (B2) (B2) (A1) (A2) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A2) (B2) (B1) (B1) (A1) (A2) (B2) (A2) (A1) (A1) (B1) (A2) (A1) (B1) (B2) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (B1) (A1) (A2) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (B2) (B1) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (A2) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (A1) (B1) (A2) (B2) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -591.885351930 A.U. after 13 cycles NFock= 13 Conv=0.93D-08 -V/T= 2.0038 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (B1) Virtual (A2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B1) (B2) (B1) (A1) (B2) (A1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (A2) (B1) (A1) (B2) (B2) (A2) (B1) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B1) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (A2) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (B1) (B1) (A1) (A2) (B2) (A2) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (B2) (A1) (A2) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (A2) (B1) (A2) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B2) (A2) (B1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (A2) (B2) (A2) (A1) (B1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (B2) (A2) (B2) (A1) (B1) (A2) (B1) (A1) (A1) (B1) (A2) (B2) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.12934 -19.12933 -14.39349 -10.30881 -10.30879 Alpha occ. eigenvalues -- -10.22749 -10.20969 -10.20945 -10.17598 -10.17586 Alpha occ. eigenvalues -- -10.17462 -10.17093 -10.17092 -1.09459 -1.07646 Alpha occ. eigenvalues -- -0.98252 -0.87079 -0.82824 -0.75450 -0.75174 Alpha occ. eigenvalues -- -0.71430 -0.65216 -0.64570 -0.60092 -0.57219 Alpha occ. eigenvalues -- -0.52582 -0.51378 -0.50593 -0.48731 -0.46734 Alpha occ. eigenvalues -- -0.45439 -0.44938 -0.44231 -0.43757 -0.43605 Alpha occ. eigenvalues -- -0.42699 -0.41992 -0.37943 -0.37452 -0.37003 Alpha occ. eigenvalues -- -0.35820 -0.32879 -0.29554 -0.27389 -0.25985 Alpha occ. eigenvalues -- -0.24715 Alpha virt. eigenvalues -- -0.04107 -0.03523 -0.01632 -0.00786 0.00974 Alpha virt. eigenvalues -- 0.01795 0.02260 0.02468 0.03302 0.03453 Alpha virt. eigenvalues -- 0.04561 0.05688 0.05807 0.06165 0.06714 Alpha virt. eigenvalues -- 0.07280 0.08711 0.08760 0.09100 0.09266 Alpha virt. eigenvalues -- 0.10760 0.10967 0.12868 0.13106 0.13405 Alpha virt. eigenvalues -- 0.13608 0.13917 0.14161 0.14956 0.15106 Alpha virt. eigenvalues -- 0.16152 0.16326 0.16558 0.17372 0.18031 Alpha virt. eigenvalues -- 0.18097 0.18681 0.19323 0.19591 0.20343 Alpha virt. eigenvalues -- 0.20726 0.20802 0.21390 0.21496 0.22763 Alpha virt. eigenvalues -- 0.23022 0.23798 0.23897 0.24277 0.24863 Alpha virt. eigenvalues -- 0.24936 0.25590 0.25884 0.26220 0.27714 Alpha virt. eigenvalues -- 0.28002 0.28303 0.28892 0.29362 0.29377 Alpha virt. eigenvalues -- 0.29752 0.30557 0.31159 0.31196 0.31705 Alpha virt. eigenvalues -- 0.33116 0.33249 0.33845 0.35457 0.36321 Alpha virt. eigenvalues -- 0.36779 0.38046 0.39282 0.39351 0.41865 Alpha virt. eigenvalues -- 0.43995 0.46851 0.47899 0.47940 0.48624 Alpha virt. eigenvalues -- 0.49212 0.50627 0.50655 0.52155 0.52563 Alpha virt. eigenvalues -- 0.52825 0.53031 0.53049 0.54124 0.54260 Alpha virt. eigenvalues -- 0.54339 0.55191 0.56202 0.57813 0.58128 Alpha virt. eigenvalues -- 0.58723 0.61297 0.61706 0.63425 0.64153 Alpha virt. eigenvalues -- 0.64191 0.64453 0.64602 0.65175 0.66243 Alpha virt. eigenvalues -- 0.67975 0.68131 0.69345 0.69797 0.71431 Alpha virt. eigenvalues -- 0.71443 0.72652 0.73581 0.74148 0.75107 Alpha virt. eigenvalues -- 0.76893 0.77153 0.77937 0.78379 0.79879 Alpha virt. eigenvalues -- 0.80283 0.81885 0.82052 0.83518 0.84375 Alpha virt. eigenvalues -- 0.85352 0.85480 0.85844 0.85996 0.88157 Alpha virt. eigenvalues -- 0.89791 0.90177 0.90704 0.93565 0.95567 Alpha virt. eigenvalues -- 0.96375 0.97579 1.00274 1.01519 1.03712 Alpha virt. eigenvalues -- 1.05509 1.05633 1.05822 1.10608 1.11137 Alpha virt. eigenvalues -- 1.11641 1.11777 1.13062 1.15230 1.15617 Alpha virt. eigenvalues -- 1.16081 1.17328 1.19221 1.19384 1.20924 Alpha virt. eigenvalues -- 1.20971 1.23025 1.23555 1.25498 1.26420 Alpha virt. eigenvalues -- 1.26998 1.27945 1.28138 1.30433 1.30546 Alpha virt. eigenvalues -- 1.32204 1.35669 1.35784 1.37987 1.38080 Alpha virt. eigenvalues -- 1.39110 1.42424 1.44320 1.46250 1.47217 Alpha virt. eigenvalues -- 1.48015 1.49067 1.49947 1.51606 1.52019 Alpha virt. eigenvalues -- 1.56312 1.58049 1.58807 1.60465 1.60747 Alpha virt. eigenvalues -- 1.62281 1.63235 1.66109 1.68785 1.69799 Alpha virt. eigenvalues -- 1.71492 1.73862 1.75111 1.75296 1.79244 Alpha virt. eigenvalues -- 1.81170 1.83983 1.84461 1.85303 1.88604 Alpha virt. eigenvalues -- 1.93265 1.93393 1.98870 2.00510 2.00983 Alpha virt. eigenvalues -- 2.04589 2.05819 2.08025 2.08554 2.12101 Alpha virt. eigenvalues -- 2.18326 2.19635 2.22234 2.27519 2.27993 Alpha virt. eigenvalues -- 2.31398 2.32085 2.37019 2.37364 2.37449 Alpha virt. eigenvalues -- 2.40773 2.51324 2.51408 2.56547 2.57711 Alpha virt. eigenvalues -- 2.62136 2.63679 2.64163 2.66452 2.67618 Alpha virt. eigenvalues -- 2.67760 2.69743 2.74526 2.76017 2.76168 Alpha virt. eigenvalues -- 2.78430 2.79450 2.79729 2.83517 2.84067 Alpha virt. eigenvalues -- 2.84336 2.85436 2.85906 2.86586 2.91042 Alpha virt. eigenvalues -- 2.91279 2.96687 2.97863 3.00690 3.06732 Alpha virt. eigenvalues -- 3.08934 3.11060 3.12159 3.14335 3.14424 Alpha virt. eigenvalues -- 3.16301 3.18936 3.23703 3.24782 3.28611 Alpha virt. eigenvalues -- 3.28807 3.28830 3.30093 3.31292 3.31683 Alpha virt. eigenvalues -- 3.32050 3.33515 3.34960 3.36115 3.39228 Alpha virt. eigenvalues -- 3.40210 3.41016 3.44033 3.44325 3.46918 Alpha virt. eigenvalues -- 3.47195 3.49277 3.51647 3.54189 3.56179 Alpha virt. eigenvalues -- 3.56433 3.57350 3.58105 3.58911 3.59292 Alpha virt. eigenvalues -- 3.59295 3.61866 3.62724 3.64797 3.66168 Alpha virt. eigenvalues -- 3.67159 3.67634 3.68282 3.71448 3.76100 Alpha virt. eigenvalues -- 3.76552 3.79560 3.80311 3.80953 3.82653 Alpha virt. eigenvalues -- 3.85952 3.90496 3.92342 3.93466 3.94679 Alpha virt. eigenvalues -- 3.95977 3.97543 3.97984 4.01212 4.12729 Alpha virt. eigenvalues -- 4.13300 4.17303 4.20481 4.27399 4.31973 Alpha virt. eigenvalues -- 4.40343 4.42490 4.55525 4.59839 4.62488 Alpha virt. eigenvalues -- 4.80274 4.84456 5.03049 5.06296 5.09755 Alpha virt. eigenvalues -- 5.09973 5.11667 5.15123 5.29111 5.30391 Alpha virt. eigenvalues -- 5.37930 5.43514 5.84970 5.85553 6.07329 Alpha virt. eigenvalues -- 6.27503 6.79847 6.82666 6.93884 6.94734 Alpha virt. eigenvalues -- 7.03920 7.07139 7.25581 7.26108 7.30229 Alpha virt. eigenvalues -- 7.30600 23.69697 23.90759 23.96809 24.01609 Alpha virt. eigenvalues -- 24.02872 24.09560 24.12405 24.12845 24.16522 Alpha virt. eigenvalues -- 24.29254 35.67657 50.01502 50.08510 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.273584 -1.840872 -0.037771 -0.288944 -0.123060 0.001382 2 C -1.840872 6.330165 0.378802 -0.023852 -0.010471 0.028496 3 N -0.037771 0.378802 6.470219 -0.282096 0.024230 0.028411 4 C -0.288944 -0.023852 -0.282096 11.974549 -1.906387 -0.057644 5 C -0.123060 -0.010471 0.024230 -1.906387 13.633762 -1.266054 6 C 0.001382 0.028496 0.028411 -0.057644 -1.266054 8.820591 7 C 0.006739 0.001285 -0.000296 -1.200889 0.963453 -0.307772 8 C 0.021511 -0.057160 0.028411 -0.057644 -2.459175 1.238594 9 C 0.178263 -0.092411 0.024230 -1.906387 -3.321014 -2.459175 10 H 0.005478 0.012098 0.002020 -0.122907 -0.012179 0.001419 11 H 0.000228 0.002506 0.000004 0.018182 -0.007318 0.021354 12 H -0.000025 -0.000014 0.000650 0.003019 0.010946 -0.053782 13 H 0.000111 0.000153 0.000004 0.018182 -0.071889 0.445250 14 H -0.000951 0.000269 0.002020 -0.122907 0.508036 -0.065153 15 C 1.594256 -1.087663 0.378802 -0.023852 -0.092411 -0.057160 16 C -2.215485 1.594256 -0.037771 -0.288944 0.178263 0.021511 17 H -0.038809 0.002786 0.002985 -0.004212 0.005172 0.000285 18 H -0.038809 0.002786 0.002985 -0.004212 0.005172 0.000285 19 O -0.020243 0.010234 0.069528 -0.452504 0.268863 0.136578 20 O 0.034388 0.376005 0.069528 -0.452504 -0.105025 0.000609 21 H 0.447721 -0.064601 0.002985 -0.004212 -0.003014 -0.000237 22 H 0.447721 -0.064601 0.002985 -0.004212 -0.003014 -0.000237 7 8 9 10 11 12 1 C 0.006739 0.021511 0.178263 0.005478 0.000228 -0.000025 2 C 0.001285 -0.057160 -0.092411 0.012098 0.002506 -0.000014 3 N -0.000296 0.028411 0.024230 0.002020 0.000004 0.000650 4 C -1.200889 -0.057644 -1.906387 -0.122907 0.018182 0.003019 5 C 0.963453 -2.459175 -3.321014 -0.012179 -0.007318 0.010946 6 C -0.307772 1.238594 -2.459175 0.001419 0.021354 -0.053782 7 C 5.643702 -0.307772 0.963453 0.024744 -0.071612 0.418250 8 C -0.307772 8.820591 -1.266054 -0.065153 0.445250 -0.053782 9 C 0.963453 -1.266054 13.633762 0.508036 -0.071889 0.010946 10 H 0.024744 -0.065153 0.508036 0.518077 -0.005271 -0.000360 11 H -0.071612 0.445250 -0.071889 -0.005271 0.588026 -0.005655 12 H 0.418250 -0.053782 0.010946 -0.000360 -0.005655 0.592642 13 H -0.071612 0.021354 -0.007318 0.000097 -0.000451 -0.005655 14 H 0.024744 0.001419 -0.012179 -0.000367 0.000097 -0.000360 15 C 0.001285 0.028496 -0.010471 0.000269 0.000153 -0.000014 16 C 0.006739 0.001382 -0.123060 -0.000951 0.000111 -0.000025 17 H 0.000040 -0.000237 -0.003014 -0.000007 0.000000 0.000000 18 H 0.000040 -0.000237 -0.003014 -0.000007 0.000000 0.000000 19 O 0.005069 0.000609 -0.105025 0.000050 -0.000010 0.000020 20 O 0.005069 0.136578 0.268863 -0.019642 0.000127 0.000020 21 H 0.000040 0.000285 0.005172 0.000006 -0.000000 0.000000 22 H 0.000040 0.000285 0.005172 0.000006 -0.000000 0.000000 13 14 15 16 17 18 1 C 0.000111 -0.000951 1.594256 -2.215485 -0.038809 -0.038809 2 C 0.000153 0.000269 -1.087663 1.594256 0.002786 0.002786 3 N 0.000004 0.002020 0.378802 -0.037771 0.002985 0.002985 4 C 0.018182 -0.122907 -0.023852 -0.288944 -0.004212 -0.004212 5 C -0.071889 0.508036 -0.092411 0.178263 0.005172 0.005172 6 C 0.445250 -0.065153 -0.057160 0.021511 0.000285 0.000285 7 C -0.071612 0.024744 0.001285 0.006739 0.000040 0.000040 8 C 0.021354 0.001419 0.028496 0.001382 -0.000237 -0.000237 9 C -0.007318 -0.012179 -0.010471 -0.123060 -0.003014 -0.003014 10 H 0.000097 -0.000367 0.000269 -0.000951 -0.000007 -0.000007 11 H -0.000451 0.000097 0.000153 0.000111 0.000000 0.000000 12 H -0.005655 -0.000360 -0.000014 -0.000025 0.000000 0.000000 13 H 0.588026 -0.005271 0.002506 0.000228 -0.000000 -0.000000 14 H -0.005271 0.518077 0.012098 0.005478 0.000006 0.000006 15 C 0.002506 0.012098 6.330165 -1.840872 -0.064601 -0.064601 16 C 0.000228 0.005478 -1.840872 8.273584 0.447721 0.447721 17 H -0.000000 0.000006 -0.064601 0.447721 0.548881 -0.033976 18 H -0.000000 0.000006 -0.064601 0.447721 -0.033976 0.548881 19 O 0.000127 -0.019642 0.376005 0.034388 0.001752 0.001752 20 O -0.000010 0.000050 0.010234 -0.020243 0.000049 0.000049 21 H 0.000000 -0.000007 0.002786 -0.038809 -0.010484 0.003941 22 H 0.000000 -0.000007 0.002786 -0.038809 0.003941 -0.010484 19 20 21 22 1 C -0.020243 0.034388 0.447721 0.447721 2 C 0.010234 0.376005 -0.064601 -0.064601 3 N 0.069528 0.069528 0.002985 0.002985 4 C -0.452504 -0.452504 -0.004212 -0.004212 5 C 0.268863 -0.105025 -0.003014 -0.003014 6 C 0.136578 0.000609 -0.000237 -0.000237 7 C 0.005069 0.005069 0.000040 0.000040 8 C 0.000609 0.136578 0.000285 0.000285 9 C -0.105025 0.268863 0.005172 0.005172 10 H 0.000050 -0.019642 0.000006 0.000006 11 H -0.000010 0.000127 -0.000000 -0.000000 12 H 0.000020 0.000020 0.000000 0.000000 13 H 0.000127 -0.000010 0.000000 0.000000 14 H -0.019642 0.000050 -0.000007 -0.000007 15 C 0.376005 0.010234 0.002786 0.002786 16 C 0.034388 -0.020243 -0.038809 -0.038809 17 H 0.001752 0.000049 -0.010484 0.003941 18 H 0.001752 0.000049 0.003941 -0.010484 19 O 8.135592 0.000837 0.000049 0.000049 20 O 0.000837 8.135592 0.001752 0.001752 21 H 0.000049 0.001752 0.548881 -0.033976 22 H 0.000049 0.001752 -0.033976 0.548881 Mulliken charges: 1 1 C -0.406414 2 C 0.501803 3 N -0.130867 4 C 1.190378 5 C -0.216889 6 C -0.477551 7 C -0.104736 8 C -0.477551 9 C -0.216889 10 H 0.154545 11 H 0.086168 12 H 0.083177 13 H 0.086168 14 H 0.154545 15 C 0.501803 16 C -0.406414 17 H 0.141720 18 H 0.141720 19 O -0.444078 20 O -0.444078 21 H 0.141720 22 H 0.141720 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.122974 2 C 0.501803 3 N -0.130867 4 C 1.190378 5 C -0.062344 6 C -0.391383 7 C -0.021559 8 C -0.391383 9 C -0.062344 15 C 0.501803 16 C -0.122974 19 O -0.444078 20 O -0.444078 Electronic spatial extent (au): = 2338.4588 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 2.0660 Tot= 2.0660 Quadrupole moment (field-independent basis, Debye-Ang): XX= -76.1807 YY= -85.7570 ZZ= -59.4479 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3855 YY= -11.9618 ZZ= 14.3473 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 28.8914 XYY= -0.0000 XXY= -0.0000 XXZ= 19.9239 XZZ= -0.0000 YZZ= 0.0000 YYZ= -18.7934 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.4509 YYYY= -925.6320 ZZZZ= -2016.8129 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -158.2182 XXZZ= -398.3071 YYZZ= -492.1121 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 7.585967748833D+02 E-N=-2.897442022198D+03 KE= 5.896737126017D+02 Symmetry A1 KE= 3.422678605036D+02 Symmetry A2 KE= 8.180047509022D+00 Symmetry B1 KE= 1.329590898358D+01 Symmetry B2 KE= 2.259298956055D+02 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 0.000111222 -0.000000000 0.000736066 2 6 0.006132995 0.000000000 -0.005280218 3 7 0.001394184 -0.000000000 0.005037863 4 6 -0.001044434 0.000000000 -0.003774047 5 6 0.010514013 0.000000000 0.005348327 6 6 -0.004439119 -0.000000000 0.001274064 7 6 0.000771039 -0.000000000 0.002786137 8 6 0.004462551 0.000000000 -0.001189394 9 6 -0.006268508 -0.000000000 0.009992741 10 1 0.006106234 0.000000000 0.004542655 11 1 -0.000274606 -0.000000000 -0.000266256 12 1 0.000118825 -0.000000000 0.000429374 13 1 0.000098652 0.000000000 -0.000369552 14 1 -0.002902050 -0.000000000 0.007035618 15 6 -0.007975030 -0.000000000 -0.001375948 16 6 0.000283020 -0.000000000 0.000688523 17 1 -0.000106024 0.000511290 -0.000505891 18 1 -0.000106024 -0.000511290 -0.000505891 19 8 0.002136158 0.000000000 -0.013309582 20 8 -0.008674810 -0.000000000 -0.010317742 21 1 -0.000169144 0.000511290 -0.000488424 22 1 -0.000169144 -0.000511290 -0.000488424 ------------------------------------------------------------------- Cartesian Forces: Max 0.013309582 RMS 0.003865021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026779762 RMS 0.005725669 Search for a local minimum. Step number 1 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00457 0.00860 0.00961 0.01146 0.01275 Eigenvalues --- 0.01545 0.01916 0.02198 0.02209 0.02210 Eigenvalues --- 0.02211 0.02216 0.02217 0.02221 0.02221 Eigenvalues --- 0.03981 0.04021 0.05296 0.05634 0.08496 Eigenvalues --- 0.08673 0.08712 0.10821 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22677 0.23489 0.24790 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.28819 0.29345 0.30303 Eigenvalues --- 0.34682 0.34682 0.34682 0.34682 0.35600 Eigenvalues --- 0.35612 0.35612 0.35865 0.35865 0.40777 Eigenvalues --- 0.42377 0.42776 0.42798 0.43741 0.47034 Eigenvalues --- 0.47075 0.47232 0.47421 1.02753 1.02753 RFO step: Lambda=-1.24155055D-02 EMin= 4.56952665D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06096583 RMS(Int)= 0.00087142 Iteration 2 RMS(Cart)= 0.00103921 RMS(Int)= 0.00010656 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00010656 ClnCor: largest displacement from symmetrization is 7.86D-09 for atom 22. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87250 -0.00214 0.00000 -0.00776 -0.00784 2.86466 R2 2.89043 -0.00892 0.00000 -0.03289 -0.03318 2.85725 R3 2.06195 -0.00018 0.00000 -0.00049 -0.00049 2.06146 R4 2.06195 -0.00018 0.00000 -0.00049 -0.00049 2.06146 R5 2.65580 0.01500 0.00000 0.03475 0.03498 2.69078 R6 2.27556 0.00079 0.00000 0.00076 0.00076 2.27632 R7 2.70511 0.02678 0.00000 0.06373 0.06373 2.76884 R8 2.65580 0.01500 0.00000 0.03475 0.03498 2.69078 R9 2.63047 0.01235 0.00000 0.02686 0.02698 2.65745 R10 2.63047 0.01235 0.00000 0.02686 0.02698 2.65745 R11 2.62561 0.00138 0.00000 0.00282 0.00282 2.62843 R12 2.04293 -0.00706 0.00000 -0.01904 -0.01904 2.02389 R13 2.62834 -0.00422 0.00000 -0.00995 -0.01006 2.61828 R14 2.04692 0.00000 0.00000 0.00001 0.00001 2.04693 R15 2.62834 -0.00422 0.00000 -0.00995 -0.01006 2.61828 R16 2.04712 0.00045 0.00000 0.00121 0.00121 2.04833 R17 2.62561 0.00138 0.00000 0.00282 0.00282 2.62843 R18 2.04692 0.00000 0.00000 0.00001 0.00001 2.04693 R19 2.04293 -0.00706 0.00000 -0.01904 -0.01904 2.02389 R20 2.87250 -0.00214 0.00000 -0.00776 -0.00784 2.86466 R21 2.27556 0.00079 0.00000 0.00076 0.00076 2.27632 R22 2.06195 -0.00018 0.00000 -0.00049 -0.00049 2.06146 R23 2.06195 -0.00018 0.00000 -0.00049 -0.00049 2.06146 A1 1.84078 0.00138 0.00000 -0.00002 -0.00040 1.84038 A2 1.88812 -0.00023 0.00000 0.00332 0.00345 1.89157 A3 1.88812 -0.00023 0.00000 0.00332 0.00345 1.89157 A4 1.98317 -0.00037 0.00000 -0.00043 -0.00034 1.98283 A5 1.98317 -0.00037 0.00000 -0.00043 -0.00034 1.98283 A6 1.87640 -0.00015 0.00000 -0.00508 -0.00515 1.87125 A7 1.88773 0.00794 0.00000 0.03230 0.03246 1.92019 A8 2.21118 -0.01928 0.00000 -0.07450 -0.07458 2.13660 A9 2.18428 0.01134 0.00000 0.04219 0.04211 2.22639 A10 2.15771 0.00932 0.00000 0.03229 0.03206 2.18977 A11 1.96776 -0.01864 0.00000 -0.06458 -0.06412 1.90364 A12 2.15771 0.00932 0.00000 0.03229 0.03206 2.18977 A13 2.09028 0.00770 0.00000 0.02755 0.02743 2.11770 A14 2.09028 0.00770 0.00000 0.02755 0.02743 2.11770 A15 2.10263 -0.01539 0.00000 -0.05510 -0.05485 2.04778 A16 2.08657 0.00515 0.00000 0.02361 0.02373 2.11030 A17 2.09400 0.00032 0.00000 0.00498 0.00492 2.09892 A18 2.10262 -0.00547 0.00000 -0.02859 -0.02865 2.07397 A19 2.10000 0.00434 0.00000 0.01486 0.01474 2.11474 A20 2.08550 -0.00256 0.00000 -0.00970 -0.00964 2.07586 A21 2.09769 -0.00178 0.00000 -0.00516 -0.00510 2.09259 A22 2.09061 -0.00359 0.00000 -0.02185 -0.02209 2.06851 A23 2.09629 0.00179 0.00000 0.01092 0.01105 2.10734 A24 2.09629 0.00179 0.00000 0.01092 0.01105 2.10734 A25 2.10000 0.00434 0.00000 0.01486 0.01474 2.11474 A26 2.09769 -0.00178 0.00000 -0.00516 -0.00510 2.09259 A27 2.08550 -0.00256 0.00000 -0.00970 -0.00964 2.07586 A28 2.08657 0.00515 0.00000 0.02361 0.02373 2.11030 A29 2.09400 0.00032 0.00000 0.00498 0.00492 2.09892 A30 2.10262 -0.00547 0.00000 -0.02859 -0.02865 2.07397 A31 1.88773 0.00794 0.00000 0.03230 0.03246 1.92019 A32 2.18428 0.01134 0.00000 0.04219 0.04211 2.22639 A33 2.21118 -0.01928 0.00000 -0.07450 -0.07458 2.13660 A34 1.84078 0.00138 0.00000 -0.00002 -0.00040 1.84038 A35 1.98317 -0.00037 0.00000 -0.00043 -0.00034 1.98283 A36 1.98317 -0.00037 0.00000 -0.00043 -0.00034 1.98283 A37 1.88812 -0.00023 0.00000 0.00332 0.00345 1.89157 A38 1.88812 -0.00023 0.00000 0.00332 0.00345 1.89157 A39 1.87640 -0.00015 0.00000 -0.00508 -0.00515 1.87125 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 2.12774 0.00021 0.00000 0.00124 0.00121 2.12894 D4 -1.01385 0.00021 0.00000 0.00124 0.00121 -1.01265 D5 -2.12774 -0.00021 0.00000 -0.00124 -0.00121 -2.12894 D6 1.01385 -0.00021 0.00000 -0.00124 -0.00121 1.01265 D7 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D8 2.06512 0.00040 0.00000 0.00381 0.00377 2.06889 D9 -2.06512 -0.00040 0.00000 -0.00381 -0.00377 -2.06889 D10 -2.06512 -0.00040 0.00000 -0.00381 -0.00377 -2.06889 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 2.15294 -0.00081 0.00000 -0.00762 -0.00754 2.14540 D13 2.06512 0.00040 0.00000 0.00381 0.00377 2.06889 D14 -2.15294 0.00081 0.00000 0.00762 0.00754 -2.14540 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D37 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D45 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D46 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D47 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D48 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D49 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D50 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D51 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D52 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D53 -2.12774 -0.00021 0.00000 -0.00124 -0.00121 -2.12894 D54 2.12774 0.00021 0.00000 0.00124 0.00121 2.12894 D55 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D56 1.01385 -0.00021 0.00000 -0.00124 -0.00121 1.01265 D57 -1.01385 0.00021 0.00000 0.00124 0.00121 -1.01265 Item Value Threshold Converged? Maximum Force 0.026780 0.000450 NO RMS Force 0.005726 0.000300 NO Maximum Displacement 0.269031 0.001800 NO RMS Displacement 0.061020 0.001200 NO Predicted change in Energy=-6.463129D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006027 -0.000000 -0.054694 2 6 0 -0.005419 -0.000000 1.461221 3 7 0 1.332648 -0.000000 1.948125 4 6 0 1.723442 -0.000000 3.360254 5 6 0 3.076125 0.000000 3.744723 6 6 0 3.437167 -0.000000 5.087954 7 6 0 2.478363 -0.000000 6.088150 8 6 0 1.141762 -0.000000 5.723187 9 6 0 0.760870 -0.000000 4.385449 10 1 0 -0.282945 -0.000000 4.145686 11 1 0 0.373574 -0.000000 6.486855 12 1 0 2.767464 -0.000000 7.132814 13 1 0 4.488670 0.000000 5.348039 14 1 0 3.848167 0.000000 3.002438 15 6 0 2.230018 0.000000 0.842584 16 6 0 1.451195 0.000000 -0.457967 17 1 0 1.744869 -0.878124 -1.034740 18 1 0 1.744869 0.878124 -1.034740 19 8 0 3.434181 0.000000 0.874189 20 8 0 -1.022010 -0.000000 2.107401 21 1 0 -0.554442 -0.878124 -0.398426 22 1 0 -0.554442 0.878124 -0.398426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515915 0.000000 3 N 2.409011 1.423902 0.000000 4 C 3.827915 2.568129 1.465206 0.000000 5 C 4.892364 3.835400 2.503493 1.406260 0.000000 6 C 6.188894 5.000459 3.779884 2.433475 1.390907 7 C 6.626215 5.251442 4.295634 2.830428 2.418465 8 C 5.890783 4.413658 3.779884 2.433475 2.766962 9 C 4.505885 3.022963 2.503493 1.406260 2.402277 10 H 4.209499 2.698773 2.727529 2.154644 3.382916 11 H 6.552554 5.039904 4.638954 3.405551 3.850074 12 H 7.704059 6.313149 5.379563 3.914357 3.402122 13 H 7.027932 5.941733 4.638954 3.405551 2.136798 14 H 4.919438 4.150358 2.727529 2.154644 1.070998 15 C 2.409358 2.319459 1.423902 2.568129 3.022963 16 C 1.511994 2.409358 2.409011 3.827915 4.505885 17 H 2.190258 3.172448 3.136641 4.481912 5.038513 18 H 2.190258 3.172448 3.136641 4.481912 5.038513 19 O 3.563405 3.489334 2.360038 3.017805 2.892778 20 O 2.388907 1.204577 2.360038 3.017805 4.413109 21 H 1.090877 2.128571 3.136641 4.481912 5.578333 22 H 1.090877 2.128571 3.136641 4.481912 5.578333 6 7 8 9 10 6 C 0.000000 7 C 1.385532 0.000000 8 C 2.381681 1.385532 0.000000 9 C 2.766962 2.418465 1.390907 0.000000 10 H 3.837591 3.376090 2.125629 1.070998 0.000000 11 H 3.367867 2.142218 1.083191 2.136798 2.431479 12 H 2.151733 1.083929 2.151733 3.402122 4.269417 13 H 1.083191 2.142218 3.367867 3.850074 4.920768 14 H 2.125629 3.376090 3.837591 3.382916 4.286386 15 C 4.413658 5.251442 5.000459 3.835400 4.150358 16 C 5.890783 6.626215 6.188894 4.892364 4.919438 17 H 6.412672 7.214200 6.841375 5.578333 5.632047 18 H 6.412672 7.214200 6.841375 5.578333 5.632047 19 O 4.213765 5.300847 5.363577 4.413109 4.951739 20 O 5.363577 5.300847 4.213765 2.892778 2.168139 21 H 6.841375 7.214200 6.412672 5.038513 4.636138 22 H 6.841375 7.214200 6.412672 5.038513 4.636138 11 12 13 14 15 11 H 0.000000 12 H 2.479510 0.000000 13 H 4.269767 2.479510 0.000000 14 H 4.920768 4.269417 2.431479 0.000000 15 C 5.941733 6.313149 5.039904 2.698773 0.000000 16 C 7.027932 7.704059 6.552554 4.209499 1.515915 17 H 7.695839 8.278028 7.002815 4.636138 2.128571 18 H 7.695839 8.278028 7.002815 4.636138 2.128571 19 O 6.392913 6.294036 4.596442 2.168139 1.204577 20 O 4.596442 6.294036 6.392913 4.951739 3.489334 21 H 7.002815 8.278028 7.695839 5.632047 3.172448 22 H 7.002815 8.278028 7.695839 5.632047 3.172448 16 17 18 19 20 16 C 0.000000 17 H 1.090877 0.000000 18 H 1.090877 1.756249 0.000000 19 O 2.388907 2.696088 2.696088 0.000000 20 O 3.563405 4.277823 4.277823 4.623684 0.000000 21 H 2.190258 2.385734 2.962454 4.277823 2.696088 22 H 2.190258 2.962454 2.385734 4.277823 2.696088 21 22 21 H 0.000000 22 H 1.756249 0.000000 Stoichiometry C10H9NO2 Framework group C2V[C2(HCCN),SGV(C8H4O2),X(H4)] Deg. of freedom 20 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.755997 2.993287 2 6 0 -0.000000 1.159730 1.532123 3 7 0 0.000000 -0.000000 0.705973 4 6 0 -0.000000 0.000000 -0.759233 5 6 0 0.000000 -1.201138 -1.490557 6 6 0 -0.000000 -1.190841 -2.881425 7 6 0 -0.000000 0.000000 -3.589661 8 6 0 0.000000 1.190841 -2.881425 9 6 0 0.000000 1.201138 -1.490557 10 1 0 -0.000000 2.143193 -0.981077 11 1 0 -0.000000 2.134884 -3.412541 12 1 0 -0.000000 0.000000 -4.673590 13 1 0 -0.000000 -2.134884 -3.412541 14 1 0 -0.000000 -2.143193 -0.981077 15 6 0 -0.000000 -1.159730 1.532123 16 6 0 -0.000000 -0.755997 2.993287 17 1 0 0.878124 -1.192867 3.470838 18 1 0 -0.878124 -1.192867 3.470838 19 8 0 0.000000 -2.311842 1.180493 20 8 0 0.000000 2.311842 1.180493 21 1 0 0.878124 1.192867 3.470838 22 1 0 -0.878124 1.192867 3.470838 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6150452 0.6044054 0.4422050 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 170 symmetry adapted cartesian basis functions of A1 symmetry. There are 54 symmetry adapted cartesian basis functions of A2 symmetry. There are 67 symmetry adapted cartesian basis functions of B1 symmetry. There are 140 symmetry adapted cartesian basis functions of B2 symmetry. There are 154 symmetry adapted basis functions of A1 symmetry. There are 54 symmetry adapted basis functions of A2 symmetry. There are 67 symmetry adapted basis functions of B1 symmetry. There are 130 symmetry adapted basis functions of B2 symmetry. 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 749.3934828765 Hartrees. NAtoms= 22 NActive= 22 NUniq= 12 SFac= 3.36D+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= 405 RedAO= T EigKep= 1.16D-06 NBF= 154 54 67 130 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 154 54 67 130 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122275/Gau-1320833.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (B1) Virtual (A2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B1) (B2) (B1) (A1) (B2) (A1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (A2) (B1) (A1) (B2) (B2) (A2) (B1) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B1) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (A2) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (B1) (B1) (A1) (A2) (B2) (A2) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (B2) (A1) (A2) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (A2) (B1) (A2) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B2) (A2) (B1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (A2) (B2) (A2) (A1) (B1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (B2) (A2) (B2) (A1) (B1) (A2) (B1) (A1) (A1) (B1) (A2) (B2) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -591.887044821 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0041 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 0.000520494 0.000000000 -0.000280608 2 6 -0.003528419 -0.000000000 0.000017813 3 7 0.000751460 -0.000000000 0.002715391 4 6 0.000165737 -0.000000000 0.000598889 5 6 -0.003085001 -0.000000000 -0.004054298 6 6 0.000187985 0.000000000 -0.001667518 7 6 0.000298866 -0.000000000 0.001079948 8 6 -0.001018525 -0.000000000 -0.001333627 9 6 0.000561732 0.000000000 -0.005063499 10 1 -0.004362062 -0.000000000 -0.002457365 11 1 -0.000902334 -0.000000000 -0.000672105 12 1 -0.000130617 0.000000000 -0.000471981 13 1 0.000428419 0.000000000 -0.001040379 14 1 0.002478096 0.000000000 -0.004350318 15 6 0.003035570 0.000000000 -0.001798713 16 6 -0.000590704 -0.000000000 0.000026906 17 1 0.001064285 0.000218938 0.000459082 18 1 0.001064285 -0.000218938 0.000459082 19 8 0.001237140 -0.000000000 0.008244185 20 8 0.003177283 -0.000000000 0.007707268 21 1 -0.000676846 0.000218938 0.000940924 22 1 -0.000676846 -0.000218938 0.000940924 ------------------------------------------------------------------- Cartesian Forces: Max 0.008244185 RMS 0.002096838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020162643 RMS 0.003674852 Search for a local minimum. Step number 2 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.69D-03 DEPred=-6.46D-03 R= 2.62D-01 Trust test= 2.62D-01 RLast= 2.05D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00459 0.00907 0.01010 0.01120 0.01275 Eigenvalues --- 0.01538 0.01900 0.02198 0.02209 0.02210 Eigenvalues --- 0.02211 0.02216 0.02217 0.02221 0.02221 Eigenvalues --- 0.03980 0.03983 0.05306 0.05652 0.08482 Eigenvalues --- 0.08660 0.08694 0.10841 0.15951 0.16000 Eigenvalues --- 0.16000 0.16000 0.16065 0.21932 0.22000 Eigenvalues --- 0.22662 0.23766 0.24848 0.25000 0.25000 Eigenvalues --- 0.25000 0.27931 0.29326 0.30279 0.31459 Eigenvalues --- 0.34681 0.34682 0.34682 0.34682 0.35600 Eigenvalues --- 0.35612 0.35612 0.35865 0.36240 0.41763 Eigenvalues --- 0.42649 0.42754 0.43633 0.46954 0.47038 Eigenvalues --- 0.47234 0.47311 0.56883 1.02753 1.02769 RFO step: Lambda=-9.73704635D-05 EMin= 4.58592253D-03 Quartic linear search produced a step of -0.43055. Iteration 1 RMS(Cart)= 0.02734843 RMS(Int)= 0.00015072 Iteration 2 RMS(Cart)= 0.00018040 RMS(Int)= 0.00002814 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002814 ClnCor: largest displacement from symmetrization is 5.51D-09 for atom 21. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86466 0.00026 0.00337 -0.00217 0.00122 2.86589 R2 2.85725 0.00699 0.01429 0.00216 0.01652 2.87378 R3 2.06146 -0.00013 0.00021 -0.00041 -0.00020 2.06126 R4 2.06146 -0.00013 0.00021 -0.00041 -0.00020 2.06126 R5 2.69078 -0.00777 -0.01506 0.00339 -0.01173 2.67905 R6 2.27632 0.00145 -0.00033 0.00113 0.00080 2.27712 R7 2.76884 -0.02016 -0.02744 -0.00275 -0.03019 2.73865 R8 2.69078 -0.00777 -0.01506 0.00339 -0.01173 2.67905 R9 2.65745 -0.00644 -0.01162 0.00265 -0.00899 2.64845 R10 2.65745 -0.00644 -0.01162 0.00265 -0.00899 2.64845 R11 2.62843 -0.00211 -0.00122 -0.00139 -0.00260 2.62583 R12 2.02389 0.00480 0.00820 0.00014 0.00833 2.03223 R13 2.61828 0.00376 0.00433 0.00091 0.00527 2.62354 R14 2.04693 0.00017 -0.00001 0.00027 0.00026 2.04720 R15 2.61828 0.00376 0.00433 0.00091 0.00527 2.62354 R16 2.04833 -0.00049 -0.00052 -0.00031 -0.00083 2.04750 R17 2.62843 -0.00211 -0.00122 -0.00139 -0.00260 2.62583 R18 2.04693 0.00017 -0.00001 0.00027 0.00026 2.04720 R19 2.02389 0.00480 0.00820 0.00014 0.00833 2.03223 R20 2.86466 0.00026 0.00337 -0.00217 0.00122 2.86589 R21 2.27632 0.00145 -0.00033 0.00113 0.00080 2.27712 R22 2.06146 -0.00013 0.00021 -0.00041 -0.00020 2.06126 R23 2.06146 -0.00013 0.00021 -0.00041 -0.00020 2.06126 A1 1.84038 -0.00057 0.00017 0.00029 0.00057 1.84095 A2 1.89157 -0.00045 -0.00148 -0.00445 -0.00597 1.88560 A3 1.89157 -0.00045 -0.00148 -0.00445 -0.00597 1.88560 A4 1.98283 0.00086 0.00015 0.00467 0.00478 1.98762 A5 1.98283 0.00086 0.00015 0.00467 0.00478 1.98762 A6 1.87125 -0.00037 0.00222 -0.00159 0.00059 1.87184 A7 1.92019 -0.00476 -0.01398 0.00064 -0.01338 1.90681 A8 2.13660 0.01172 0.03211 -0.00082 0.03131 2.16792 A9 2.22639 -0.00697 -0.01813 0.00018 -0.01793 2.20846 A10 2.18977 -0.00533 -0.01380 0.00093 -0.01281 2.17696 A11 1.90364 0.01065 0.02761 -0.00187 0.02562 1.92926 A12 2.18977 -0.00533 -0.01380 0.00093 -0.01281 2.17696 A13 2.11770 -0.00544 -0.01181 -0.00164 -0.01343 2.10428 A14 2.11770 -0.00544 -0.01181 -0.00164 -0.01343 2.10428 A15 2.04778 0.01088 0.02362 0.00329 0.02685 2.07463 A16 2.11030 -0.00468 -0.01022 -0.00374 -0.01398 2.09632 A17 2.09892 0.00091 -0.00212 0.00241 0.00030 2.09922 A18 2.07397 0.00378 0.01234 0.00133 0.01368 2.08765 A19 2.11474 -0.00134 -0.00635 0.00342 -0.00291 2.11183 A20 2.07586 -0.00047 0.00415 -0.00652 -0.00238 2.07347 A21 2.09259 0.00181 0.00220 0.00311 0.00529 2.09788 A22 2.06851 0.00117 0.00951 -0.00263 0.00693 2.07544 A23 2.10734 -0.00058 -0.00476 0.00132 -0.00347 2.10387 A24 2.10734 -0.00058 -0.00476 0.00132 -0.00347 2.10387 A25 2.11474 -0.00134 -0.00635 0.00342 -0.00291 2.11183 A26 2.09259 0.00181 0.00220 0.00311 0.00529 2.09788 A27 2.07586 -0.00047 0.00415 -0.00652 -0.00238 2.07347 A28 2.11030 -0.00468 -0.01022 -0.00374 -0.01398 2.09632 A29 2.09892 0.00091 -0.00212 0.00241 0.00030 2.09922 A30 2.07397 0.00378 0.01234 0.00133 0.01368 2.08765 A31 1.92019 -0.00476 -0.01398 0.00064 -0.01338 1.90681 A32 2.22639 -0.00697 -0.01813 0.00018 -0.01793 2.20846 A33 2.13660 0.01172 0.03211 -0.00082 0.03131 2.16792 A34 1.84038 -0.00057 0.00017 0.00029 0.00057 1.84095 A35 1.98283 0.00086 0.00015 0.00467 0.00478 1.98762 A36 1.98283 0.00086 0.00015 0.00467 0.00478 1.98762 A37 1.89157 -0.00045 -0.00148 -0.00445 -0.00597 1.88560 A38 1.89157 -0.00045 -0.00148 -0.00445 -0.00597 1.88560 A39 1.87125 -0.00037 0.00222 -0.00159 0.00059 1.87184 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 2.12894 0.00046 -0.00052 0.00331 0.00279 2.13173 D4 -1.01265 0.00046 -0.00052 0.00331 0.00279 -1.00986 D5 -2.12894 -0.00046 0.00052 -0.00331 -0.00279 -2.13173 D6 1.01265 -0.00046 0.00052 -0.00331 -0.00279 1.00986 D7 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 2.06889 -0.00044 -0.00162 -0.00267 -0.00429 2.06460 D9 -2.06889 0.00044 0.00162 0.00267 0.00429 -2.06460 D10 -2.06889 0.00044 0.00162 0.00267 0.00429 -2.06460 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 2.14540 0.00088 0.00325 0.00534 0.00858 2.15399 D13 2.06889 -0.00044 -0.00162 -0.00267 -0.00429 2.06460 D14 -2.14540 -0.00088 -0.00325 -0.00534 -0.00858 -2.15399 D15 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D45 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D46 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D47 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D48 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D50 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D51 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -2.12894 -0.00046 0.00052 -0.00331 -0.00279 -2.13173 D54 2.12894 0.00046 -0.00052 0.00331 0.00279 2.13173 D55 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D56 1.01265 -0.00046 0.00052 -0.00331 -0.00279 1.00986 D57 -1.01265 0.00046 -0.00052 0.00331 0.00279 -1.00986 Item Value Threshold Converged? Maximum Force 0.020163 0.000450 NO RMS Force 0.003675 0.000300 NO Maximum Displacement 0.112116 0.001800 NO RMS Displacement 0.027377 0.001200 NO Predicted change in Energy=-1.529493D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003773 -0.000000 -0.030158 2 6 0 -0.004034 -0.000000 1.486405 3 7 0 1.334297 -0.000000 1.954084 4 6 0 1.720830 -0.000000 3.350818 5 6 0 3.073959 0.000000 3.715850 6 6 0 3.433895 -0.000000 5.057951 7 6 0 2.469694 -0.000000 6.056825 8 6 0 1.129144 -0.000000 5.695771 9 6 0 0.747885 -0.000000 4.359571 10 1 0 -0.296979 -0.000000 4.105087 11 1 0 0.359464 -0.000000 6.458134 12 1 0 2.758678 -0.000000 7.101066 13 1 0 4.486007 0.000000 5.316150 14 1 0 3.839332 0.000000 2.960400 15 6 0 2.241779 0.000000 0.864896 16 6 0 1.461876 0.000000 -0.435763 17 1 0 1.761396 -0.878231 -1.009159 18 1 0 1.761396 0.878231 -1.009159 19 8 0 3.444823 0.000000 0.933518 20 8 0 -1.000637 -0.000000 2.163760 21 1 0 -0.555467 -0.878231 -0.367987 22 1 0 -0.555467 0.878231 -0.367987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516563 0.000000 3 N 2.393250 1.417693 0.000000 4 C 3.795425 2.539920 1.449232 0.000000 5 C 4.848197 3.800588 2.475933 1.401501 0.000000 6 C 6.140555 4.957348 3.747306 2.418449 1.389529 7 C 6.570342 5.196929 4.256949 2.807716 2.417705 8 C 5.836930 4.359226 3.747306 2.418449 2.775318 9 C 4.453617 2.969926 2.475933 1.401501 2.413503 10 H 4.145626 2.635016 2.699606 2.154177 3.393336 11 H 6.498452 4.985000 4.608337 3.392452 3.858575 12 H 7.647581 6.257556 5.340439 3.891207 3.399866 13 H 6.981485 5.901476 4.608337 3.392452 2.134207 14 H 4.869588 4.116324 2.699606 2.154177 1.075408 15 C 2.417359 2.330225 1.417693 2.539920 2.969926 16 C 1.520738 2.417359 2.393250 3.795425 4.453617 17 H 2.201262 3.180546 3.120018 4.447733 4.981949 18 H 2.201262 3.180546 3.120018 4.447733 4.981949 19 O 3.580711 3.492893 2.344329 2.969089 2.806940 20 O 2.409774 1.205000 2.344329 2.969089 4.360196 21 H 1.090772 2.124650 3.120018 4.447733 5.533692 22 H 1.090772 2.124650 3.120018 4.447733 5.533692 6 7 8 9 10 6 C 0.000000 7 C 1.388320 0.000000 8 C 2.391378 1.388320 0.000000 9 C 2.775318 2.417705 1.389529 0.000000 10 H 3.850633 3.385818 2.136376 1.075408 0.000000 11 H 3.378259 2.148050 1.083331 2.134207 2.442898 12 H 2.151798 1.083490 2.151798 3.399866 4.279361 13 H 1.083331 2.148050 3.378259 3.858575 4.933926 14 H 2.136376 3.385818 3.850633 3.393336 4.291781 15 C 4.359226 5.196929 4.957348 3.800588 4.116324 16 C 5.836930 6.570342 6.140555 4.848197 4.869588 17 H 6.354397 7.155495 6.791694 5.533692 5.582446 18 H 6.354397 7.155495 6.791694 5.533692 5.582446 19 O 4.124447 5.215280 5.295415 4.360196 4.905093 20 O 5.295415 5.215280 4.124447 2.806940 2.064917 21 H 6.791694 7.155495 6.354397 4.981949 4.565797 22 H 6.791694 7.155495 6.354397 4.981949 4.565797 11 12 13 14 15 11 H 0.000000 12 H 2.483866 0.000000 13 H 4.281645 2.483866 0.000000 14 H 4.933926 4.279361 2.442898 0.000000 15 C 5.901476 6.257556 4.985000 2.635016 0.000000 16 C 6.981485 7.647581 6.498452 4.145626 1.516563 17 H 7.648344 8.218370 6.942934 4.565797 2.124650 18 H 7.648344 8.218370 6.942934 4.565797 2.124650 19 O 6.327782 6.205598 4.504612 2.064917 1.205000 20 O 4.504612 6.205598 6.327782 4.905093 3.492893 21 H 6.942934 8.218370 7.648344 5.582446 3.180546 22 H 6.942934 8.218370 7.648344 5.582446 3.180546 16 17 18 19 20 16 C 0.000000 17 H 1.090772 0.000000 18 H 1.090772 1.756462 0.000000 19 O 2.409774 2.716470 2.716470 0.000000 20 O 3.580711 4.297386 4.297386 4.612549 0.000000 21 H 2.201262 2.403946 2.977266 4.297386 2.716470 22 H 2.201262 2.977266 2.403946 4.297386 2.716470 21 22 21 H 0.000000 22 H 1.756462 0.000000 Stoichiometry C10H9NO2 Framework group C2V[C2(HCCN),SGV(C8H4O2),X(H4)] Deg. of freedom 20 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.760369 2.975265 2 6 0 0.000000 1.165113 1.513709 3 7 0 0.000000 -0.000000 0.706017 4 6 0 -0.000000 0.000000 -0.743215 5 6 0 -0.000000 -1.206751 -1.455926 6 6 0 0.000000 -1.195689 -2.845410 7 6 0 -0.000000 0.000000 -3.550932 8 6 0 0.000000 1.195689 -2.845410 9 6 0 0.000000 1.206751 -1.455926 10 1 0 0.000000 2.145890 -0.931978 11 1 0 0.000000 2.140822 -3.374871 12 1 0 -0.000000 0.000000 -4.634422 13 1 0 -0.000000 -2.140822 -3.374871 14 1 0 -0.000000 -2.145890 -0.931978 15 6 0 -0.000000 -1.165113 1.513709 16 6 0 -0.000000 -0.760369 2.975265 17 1 0 0.878231 -1.201973 3.448002 18 1 0 -0.878231 -1.201973 3.448002 19 8 0 -0.000000 -2.306275 1.126701 20 8 0 0.000000 2.306275 1.126701 21 1 0 0.878231 1.201973 3.448002 22 1 0 -0.878231 1.201973 3.448002 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6129719 0.6196813 0.4501662 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 170 symmetry adapted cartesian basis functions of A1 symmetry. There are 54 symmetry adapted cartesian basis functions of A2 symmetry. There are 67 symmetry adapted cartesian basis functions of B1 symmetry. There are 140 symmetry adapted cartesian basis functions of B2 symmetry. There are 154 symmetry adapted basis functions of A1 symmetry. There are 54 symmetry adapted basis functions of A2 symmetry. There are 67 symmetry adapted basis functions of B1 symmetry. There are 130 symmetry adapted basis functions of B2 symmetry. 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.1230046031 Hartrees. NAtoms= 22 NActive= 22 NUniq= 12 SFac= 3.36D+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= 405 RedAO= T EigKep= 1.11D-06 NBF= 154 54 67 130 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 154 54 67 130 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122275/Gau-1320833.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (B1) Virtual (B1) (A2) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A2) (B1) (B1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A2) (B2) (B1) (B1) (A1) (B2) (A2) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (B1) (B2) (B1) (A1) (A2) (B2) (A2) (A1) (A1) (B1) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (A1) (B2) (B2) (B1) (A2) (A1) (B1) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B2) (B2) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (B2) (A2) (B1) (B2) (A1) (B1) (B1) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (A2) (B1) (A1) (A2) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (B2) (B1) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -591.888811052 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0040 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 0.000708379 0.000000000 0.000346865 2 6 0.001169060 0.000000000 -0.000535158 3 7 0.000578807 -0.000000000 0.002091509 4 6 -0.000479951 0.000000000 -0.001734296 5 6 0.000205090 0.000000000 -0.000224584 6 6 -0.000656800 -0.000000000 0.000032564 7 6 0.000176798 -0.000000000 0.000638855 8 6 0.000580095 0.000000000 -0.000309736 9 6 -0.000291372 -0.000000000 -0.000087193 10 1 0.000119633 0.000000000 0.000009392 11 1 -0.000172259 -0.000000000 -0.000044716 12 1 -0.000022747 0.000000000 -0.000082197 13 1 0.000124762 0.000000000 -0.000126914 14 1 -0.000097783 -0.000000000 0.000069560 15 6 -0.001277862 -0.000000000 0.000142006 16 6 -0.000429268 -0.000000000 0.000661699 17 1 0.000008626 0.000116472 -0.000232380 18 1 0.000008626 -0.000116472 -0.000232380 19 8 0.000227678 0.000000000 -0.000059309 20 8 -0.000225777 -0.000000000 0.000066180 21 1 -0.000126867 0.000116472 -0.000194883 22 1 -0.000126867 -0.000116472 -0.000194884 ------------------------------------------------------------------- Cartesian Forces: Max 0.002091509 RMS 0.000468200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001929147 RMS 0.000241230 Search for a local minimum. Step number 3 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.77D-03 DEPred=-1.53D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 9.11D-02 DXNew= 5.0454D-01 2.7336D-01 Trust test= 1.15D+00 RLast= 9.11D-02 DXMaxT set to 3.00D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00458 0.00888 0.00989 0.01130 0.01275 Eigenvalues --- 0.01541 0.01908 0.02198 0.02209 0.02210 Eigenvalues --- 0.02211 0.02216 0.02217 0.02221 0.02221 Eigenvalues --- 0.03980 0.03987 0.05258 0.05616 0.08499 Eigenvalues --- 0.08707 0.08759 0.10831 0.15951 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21881 0.22000 Eigenvalues --- 0.22664 0.23740 0.24849 0.25000 0.25000 Eigenvalues --- 0.25000 0.27640 0.29335 0.30273 0.31696 Eigenvalues --- 0.34682 0.34682 0.34682 0.34684 0.35599 Eigenvalues --- 0.35611 0.35612 0.35865 0.36375 0.41525 Eigenvalues --- 0.42630 0.42721 0.43678 0.46918 0.47036 Eigenvalues --- 0.47190 0.47233 0.51604 1.02713 1.02753 RFO step: Lambda=-2.29072330D-05 EMin= 4.57861589D-03 Quartic linear search produced a step of 0.00054. Iteration 1 RMS(Cart)= 0.00093642 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000013 ClnCor: largest displacement from symmetrization is 8.96D-09 for atom 21. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86589 -0.00017 0.00000 -0.00059 -0.00059 2.86530 R2 2.87378 -0.00080 0.00001 -0.00273 -0.00273 2.87105 R3 2.06126 0.00003 -0.00000 0.00009 0.00009 2.06135 R4 2.06126 0.00003 -0.00000 0.00009 0.00009 2.06135 R5 2.67905 -0.00049 -0.00001 -0.00107 -0.00108 2.67797 R6 2.27712 0.00022 0.00000 0.00023 0.00023 2.27735 R7 2.73865 -0.00193 -0.00002 -0.00483 -0.00484 2.73381 R8 2.67905 -0.00049 -0.00001 -0.00107 -0.00108 2.67797 R9 2.64845 -0.00014 -0.00000 -0.00030 -0.00031 2.64815 R10 2.64845 -0.00014 -0.00000 -0.00030 -0.00031 2.64815 R11 2.62583 0.00006 -0.00000 0.00011 0.00011 2.62594 R12 2.03223 -0.00012 0.00000 -0.00031 -0.00031 2.03192 R13 2.62354 -0.00005 0.00000 -0.00007 -0.00007 2.62348 R14 2.04720 0.00009 0.00000 0.00026 0.00026 2.04746 R15 2.62354 -0.00005 0.00000 -0.00007 -0.00007 2.62348 R16 2.04750 -0.00009 -0.00000 -0.00024 -0.00024 2.04726 R17 2.62583 0.00006 -0.00000 0.00011 0.00011 2.62594 R18 2.04720 0.00009 0.00000 0.00026 0.00026 2.04746 R19 2.03223 -0.00012 0.00000 -0.00031 -0.00031 2.03192 R20 2.86589 -0.00017 0.00000 -0.00059 -0.00059 2.86530 R21 2.27712 0.00022 0.00000 0.00023 0.00023 2.27735 R22 2.06126 0.00003 -0.00000 0.00009 0.00009 2.06135 R23 2.06126 0.00003 -0.00000 0.00009 0.00009 2.06135 A1 1.84095 -0.00013 0.00000 -0.00036 -0.00036 1.84059 A2 1.88560 0.00012 -0.00000 0.00138 0.00137 1.88697 A3 1.88560 0.00012 -0.00000 0.00138 0.00137 1.88697 A4 1.98762 0.00003 0.00000 0.00009 0.00009 1.98771 A5 1.98762 0.00003 0.00000 0.00009 0.00009 1.98771 A6 1.87184 -0.00016 0.00000 -0.00230 -0.00230 1.86955 A7 1.90681 0.00040 -0.00001 0.00143 0.00143 1.90823 A8 2.16792 -0.00028 0.00002 -0.00100 -0.00098 2.16694 A9 2.20846 -0.00012 -0.00001 -0.00044 -0.00045 2.20801 A10 2.17696 0.00027 -0.00001 0.00107 0.00107 2.17803 A11 1.92926 -0.00053 0.00001 -0.00215 -0.00213 1.92712 A12 2.17696 0.00027 -0.00001 0.00107 0.00107 2.17803 A13 2.10428 0.00002 -0.00001 0.00007 0.00007 2.10434 A14 2.10428 0.00002 -0.00001 0.00007 0.00007 2.10434 A15 2.07463 -0.00004 0.00001 -0.00015 -0.00014 2.07450 A16 2.09632 -0.00005 -0.00001 -0.00031 -0.00032 2.09600 A17 2.09922 0.00001 0.00000 0.00002 0.00002 2.09924 A18 2.08765 0.00004 0.00001 0.00029 0.00030 2.08795 A19 2.11183 0.00029 -0.00000 0.00138 0.00138 2.11321 A20 2.07347 -0.00030 -0.00000 -0.00171 -0.00171 2.07176 A21 2.09788 0.00001 0.00000 0.00033 0.00034 2.09822 A22 2.07544 -0.00044 0.00000 -0.00198 -0.00198 2.07347 A23 2.10387 0.00022 -0.00000 0.00099 0.00099 2.10486 A24 2.10387 0.00022 -0.00000 0.00099 0.00099 2.10486 A25 2.11183 0.00029 -0.00000 0.00138 0.00138 2.11321 A26 2.09788 0.00001 0.00000 0.00033 0.00034 2.09822 A27 2.07347 -0.00030 -0.00000 -0.00171 -0.00171 2.07176 A28 2.09632 -0.00005 -0.00001 -0.00031 -0.00032 2.09600 A29 2.09922 0.00001 0.00000 0.00002 0.00002 2.09924 A30 2.08765 0.00004 0.00001 0.00029 0.00030 2.08795 A31 1.90681 0.00040 -0.00001 0.00143 0.00143 1.90823 A32 2.20846 -0.00012 -0.00001 -0.00044 -0.00045 2.20801 A33 2.16792 -0.00028 0.00002 -0.00100 -0.00098 2.16694 A34 1.84095 -0.00013 0.00000 -0.00036 -0.00036 1.84059 A35 1.98762 0.00003 0.00000 0.00009 0.00009 1.98771 A36 1.98762 0.00003 0.00000 0.00009 0.00009 1.98771 A37 1.88560 0.00012 -0.00000 0.00138 0.00137 1.88697 A38 1.88560 0.00012 -0.00000 0.00138 0.00137 1.88697 A39 1.87184 -0.00016 0.00000 -0.00230 -0.00230 1.86955 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 2.13173 0.00003 0.00000 0.00063 0.00063 2.13237 D4 -1.00986 0.00003 0.00000 0.00063 0.00063 -1.00923 D5 -2.13173 -0.00003 -0.00000 -0.00063 -0.00063 -2.13237 D6 1.00986 -0.00003 -0.00000 -0.00063 -0.00063 1.00923 D7 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D8 2.06460 0.00008 -0.00000 0.00150 0.00150 2.06610 D9 -2.06460 -0.00008 0.00000 -0.00150 -0.00150 -2.06610 D10 -2.06460 -0.00008 0.00000 -0.00150 -0.00150 -2.06610 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.15399 -0.00016 0.00000 -0.00300 -0.00300 2.15099 D13 2.06460 0.00008 -0.00000 0.00150 0.00150 2.06610 D14 -2.15399 0.00016 -0.00000 0.00300 0.00300 -2.15099 D15 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D37 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D45 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D46 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D47 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D48 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D49 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D50 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D51 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -2.13173 -0.00003 -0.00000 -0.00063 -0.00063 -2.13237 D54 2.13173 0.00003 0.00000 0.00063 0.00063 2.13237 D55 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D56 1.00986 -0.00003 -0.00000 -0.00063 -0.00063 1.00923 D57 -1.00986 0.00003 0.00000 0.00063 0.00063 -1.00923 Item Value Threshold Converged? Maximum Force 0.001929 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.003522 0.001800 NO RMS Displacement 0.000937 0.001200 YES Predicted change in Energy=-1.145139D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002765 -0.000000 -0.029219 2 6 0 -0.002480 -0.000000 1.487031 3 7 0 1.334812 -0.000000 1.955948 4 6 0 1.720663 -0.000000 3.350212 5 6 0 3.073610 0.000000 3.715294 6 6 0 3.433040 -0.000000 5.057590 7 6 0 2.469850 -0.000000 6.057390 8 6 0 1.129692 -0.000000 5.695021 9 6 0 0.747898 -0.000000 4.358915 10 1 0 -0.296830 -0.000000 4.104563 11 1 0 0.358906 -0.000000 6.456461 12 1 0 2.758800 -0.000000 7.101506 13 1 0 4.485625 0.000000 5.314428 14 1 0 3.838935 0.000000 2.960026 15 6 0 2.240767 0.000000 0.866232 16 6 0 1.461494 0.000000 -0.434440 17 1 0 1.760767 -0.877524 -1.009132 18 1 0 1.760767 0.877524 -1.009132 19 8 0 3.443975 0.000000 0.934118 20 8 0 -0.999601 -0.000000 2.163838 21 1 0 -0.554913 -0.877524 -0.368288 22 1 0 -0.554913 0.877524 -0.368288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516250 0.000000 3 N 2.393742 1.417122 0.000000 4 C 3.793515 2.537847 1.446670 0.000000 5 C 4.846180 3.798353 2.473604 1.401339 0.000000 6 C 6.138434 4.954966 3.744695 2.418134 1.389585 7 C 6.569675 5.196210 4.255601 2.808931 2.418665 8 C 5.835184 4.357636 3.744695 2.418134 2.774551 9 C 4.451877 2.968296 2.473604 1.401339 2.413128 10 H 4.144228 2.634030 2.697926 2.153908 3.392845 11 H 6.495757 4.982553 4.605107 3.391631 3.857929 12 H 7.646796 6.256756 5.338962 3.892292 3.400814 13 H 6.978554 5.898479 4.605107 3.391631 2.133311 14 H 4.867673 4.114144 2.697926 2.153908 1.075245 15 C 2.415631 2.327563 1.417122 2.537847 2.968296 16 C 1.519296 2.415631 2.393742 3.793515 4.451877 17 H 2.200073 3.179610 3.121407 4.446970 4.981346 18 H 2.200073 3.179610 3.121407 4.446970 4.981346 19 O 3.578832 3.490525 2.343652 2.967713 2.805729 20 O 2.408979 1.205121 2.343652 2.967713 4.358677 21 H 1.090818 2.125427 3.121407 4.446970 5.532800 22 H 1.090818 2.125427 3.121407 4.446970 5.532800 6 7 8 9 10 6 C 0.000000 7 C 1.388285 0.000000 8 C 2.389923 1.388285 0.000000 9 C 2.774551 2.418665 1.389585 0.000000 10 H 3.849700 3.386452 2.136474 1.075245 0.000000 11 H 3.377446 2.148335 1.083468 2.133311 2.441602 12 H 2.152254 1.083361 2.152254 3.400814 4.280017 13 H 1.083468 2.148335 3.377446 3.857929 4.933118 14 H 2.136474 3.386452 3.849700 3.392845 4.291213 15 C 4.357636 5.196210 4.954966 3.798353 4.114144 16 C 5.835184 6.569675 6.138434 4.846180 4.867673 17 H 6.353869 7.156017 6.790727 5.532800 5.581543 18 H 6.353869 7.156017 6.790727 5.532800 5.581543 19 O 4.123487 5.215059 5.293591 4.358677 4.903605 20 O 5.293591 5.215059 4.123487 2.805729 2.064049 21 H 6.790727 7.156017 6.353869 4.981346 4.565419 22 H 6.790727 7.156017 6.353869 4.981346 4.565419 11 12 13 14 15 11 H 0.000000 12 H 2.485070 0.000000 13 H 4.281828 2.485070 0.000000 14 H 4.933118 4.280017 2.441602 0.000000 15 C 5.898479 6.256756 4.982553 2.634030 0.000000 16 C 6.978554 7.646796 6.495757 4.144228 1.516250 17 H 7.646590 8.218794 6.941348 4.565419 2.125427 18 H 7.646590 8.218794 6.941348 4.565419 2.125427 19 O 6.325657 6.205332 4.502461 2.064049 1.205121 20 O 4.502461 6.205332 6.325657 4.903605 3.490525 21 H 6.941348 8.218794 7.646590 5.581543 3.179610 22 H 6.941348 8.218794 7.646590 5.581543 3.179610 16 17 18 19 20 16 C 0.000000 17 H 1.090818 0.000000 18 H 1.090818 1.755047 0.000000 19 O 2.408979 2.716515 2.716515 0.000000 20 O 3.578832 4.296209 4.296209 4.610594 0.000000 21 H 2.200073 2.402718 2.975441 4.296209 2.716515 22 H 2.200073 2.975441 2.402718 4.296209 2.716515 21 22 21 H 0.000000 22 H 1.755047 0.000000 Stoichiometry C10H9NO2 Framework group C2V[C2(HCCN),SGV(C8H4O2),X(H4)] Deg. of freedom 20 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.759648 2.974376 2 6 0 0.000000 1.163782 1.512975 3 7 0 0.000000 -0.000000 0.704368 4 6 0 -0.000000 0.000000 -0.742302 5 6 0 -0.000000 -1.206564 -1.455012 6 6 0 0.000000 -1.194961 -2.844549 7 6 0 -0.000000 0.000000 -3.551233 8 6 0 0.000000 1.194961 -2.844549 9 6 0 0.000000 1.206564 -1.455012 10 1 0 0.000000 2.145607 -0.931228 11 1 0 0.000000 2.140914 -3.372825 12 1 0 -0.000000 0.000000 -4.634594 13 1 0 -0.000000 -2.140914 -3.372825 14 1 0 -0.000000 -2.145607 -0.931228 15 6 0 -0.000000 -1.163782 1.512975 16 6 0 -0.000000 -0.759648 2.974376 17 1 0 0.877524 -1.201359 3.448429 18 1 0 -0.877524 -1.201359 3.448429 19 8 0 -0.000000 -2.305297 1.126634 20 8 0 0.000000 2.305297 1.126634 21 1 0 0.877524 1.201359 3.448429 22 1 0 -0.877524 1.201359 3.448429 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6145699 0.6199944 0.4504519 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 170 symmetry adapted cartesian basis functions of A1 symmetry. There are 54 symmetry adapted cartesian basis functions of A2 symmetry. There are 67 symmetry adapted cartesian basis functions of B1 symmetry. There are 140 symmetry adapted cartesian basis functions of B2 symmetry. There are 154 symmetry adapted basis functions of A1 symmetry. There are 54 symmetry adapted basis functions of A2 symmetry. There are 67 symmetry adapted basis functions of B1 symmetry. There are 130 symmetry adapted basis functions of B2 symmetry. 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.3517446338 Hartrees. NAtoms= 22 NActive= 22 NUniq= 12 SFac= 3.36D+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= 405 RedAO= T EigKep= 1.11D-06 NBF= 154 54 67 130 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 154 54 67 130 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122275/Gau-1320833.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (B1) Virtual (A2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (B2) (A1) (B2) (A1) (A1) (B1) (A2) (A1) (B1) (B2) (B2) (A2) (B1) (B2) (B1) (A1) (B2) (A2) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (A2) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (B2) (B1) (B1) (A1) (A2) (B2) (A2) (A1) (A1) (B1) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (A1) (B2) (B2) (B1) (A2) (A1) (B1) (A1) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B2) (A2) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (B2) (A2) (B1) (B2) (A1) (B1) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (A1) (A2) (B1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (B2) (B1) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -591.888824317 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0040 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 0.000128775 0.000000000 0.000157822 2 6 0.000186340 0.000000000 -0.000246532 3 7 0.000152577 -0.000000000 0.000551333 4 6 -0.000240208 0.000000000 -0.000867989 5 6 0.000134285 0.000000000 0.000146812 6 6 -0.000087874 -0.000000000 -0.000006368 7 6 0.000027796 -0.000000000 0.000100442 8 6 0.000072098 0.000000000 -0.000050639 9 6 -0.000039703 -0.000000000 0.000194961 10 1 0.000023030 0.000000000 0.000035803 11 1 -0.000058166 -0.000000000 -0.000006712 12 1 -0.000011878 0.000000000 -0.000042919 13 1 0.000046439 0.000000000 -0.000035661 14 1 -0.000001347 -0.000000000 0.000042549 15 6 -0.000286573 -0.000000000 -0.000115658 16 6 -0.000029316 -0.000000000 0.000201573 17 1 0.000070118 0.000020414 -0.000047461 18 1 0.000070118 -0.000020414 -0.000047461 19 8 0.000242464 0.000000000 -0.000042646 20 8 -0.000229892 -0.000000000 0.000088074 21 1 -0.000084542 0.000020414 -0.000004660 22 1 -0.000084542 -0.000020414 -0.000004660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000867989 RMS 0.000159636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000508130 RMS 0.000072013 Search for a local minimum. Step number 4 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.33D-05 DEPred=-1.15D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-02 DXNew= 5.0454D-01 3.1820D-02 Trust test= 1.16D+00 RLast= 1.06D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 0 Eigenvalues --- 0.00458 0.00888 0.00990 0.01129 0.01275 Eigenvalues --- 0.01541 0.01908 0.02198 0.02209 0.02210 Eigenvalues --- 0.02211 0.02216 0.02217 0.02221 0.02221 Eigenvalues --- 0.03976 0.03982 0.05262 0.05476 0.08500 Eigenvalues --- 0.08664 0.08702 0.10834 0.15572 0.16000 Eigenvalues --- 0.16000 0.16000 0.16057 0.21284 0.22000 Eigenvalues --- 0.22659 0.23906 0.25000 0.25000 0.25000 Eigenvalues --- 0.25360 0.26909 0.28710 0.29333 0.31614 Eigenvalues --- 0.34661 0.34682 0.34682 0.34682 0.35354 Eigenvalues --- 0.35606 0.35612 0.35794 0.35865 0.40070 Eigenvalues --- 0.42716 0.42743 0.43673 0.46805 0.47036 Eigenvalues --- 0.47234 0.47775 0.52647 1.02430 1.02753 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-2.43517912D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.24391 -0.24391 Iteration 1 RMS(Cart)= 0.00036973 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 3.03D-09 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86530 -0.00014 -0.00014 -0.00046 -0.00060 2.86470 R2 2.87105 0.00004 -0.00066 0.00060 -0.00007 2.87098 R3 2.06135 0.00003 0.00002 0.00008 0.00010 2.06145 R4 2.06135 0.00003 0.00002 0.00008 0.00010 2.06145 R5 2.67797 0.00005 -0.00026 0.00033 0.00006 2.67804 R6 2.27735 0.00024 0.00006 0.00024 0.00030 2.27765 R7 2.73381 -0.00051 -0.00118 -0.00073 -0.00191 2.73190 R8 2.67797 0.00005 -0.00026 0.00033 0.00006 2.67804 R9 2.64815 0.00017 -0.00007 0.00048 0.00041 2.64856 R10 2.64815 0.00017 -0.00007 0.00048 0.00041 2.64856 R11 2.62594 -0.00002 0.00003 -0.00008 -0.00005 2.62588 R12 2.03192 -0.00003 -0.00008 -0.00004 -0.00011 2.03180 R13 2.62348 -0.00001 -0.00002 -0.00002 -0.00004 2.62344 R14 2.04746 0.00004 0.00006 0.00008 0.00014 2.04760 R15 2.62348 -0.00001 -0.00002 -0.00002 -0.00004 2.62344 R16 2.04726 -0.00004 -0.00006 -0.00011 -0.00017 2.04709 R17 2.62594 -0.00002 0.00003 -0.00008 -0.00005 2.62588 R18 2.04746 0.00004 0.00006 0.00008 0.00014 2.04760 R19 2.03192 -0.00003 -0.00008 -0.00004 -0.00011 2.03180 R20 2.86530 -0.00014 -0.00014 -0.00046 -0.00060 2.86470 R21 2.27735 0.00024 0.00006 0.00024 0.00030 2.27765 R22 2.06135 0.00003 0.00002 0.00008 0.00010 2.06145 R23 2.06135 0.00003 0.00002 0.00008 0.00010 2.06145 A1 1.84059 0.00001 -0.00009 0.00010 0.00001 1.84061 A2 1.88697 -0.00002 0.00033 -0.00043 -0.00010 1.88687 A3 1.88697 -0.00002 0.00033 -0.00043 -0.00010 1.88687 A4 1.98771 0.00004 0.00002 0.00055 0.00057 1.98828 A5 1.98771 0.00004 0.00002 0.00055 0.00057 1.98828 A6 1.86955 -0.00005 -0.00056 -0.00043 -0.00099 1.86855 A7 1.90823 0.00001 0.00035 -0.00022 0.00013 1.90836 A8 2.16694 -0.00007 -0.00024 -0.00011 -0.00034 2.16659 A9 2.20801 0.00006 -0.00011 0.00033 0.00022 2.20823 A10 2.17803 0.00002 0.00026 -0.00012 0.00014 2.17817 A11 1.92712 -0.00004 -0.00052 0.00024 -0.00028 1.92685 A12 2.17803 0.00002 0.00026 -0.00012 0.00014 2.17817 A13 2.10434 0.00009 0.00002 0.00037 0.00039 2.10473 A14 2.10434 0.00009 0.00002 0.00037 0.00039 2.10473 A15 2.07450 -0.00018 -0.00003 -0.00074 -0.00077 2.07372 A16 2.09600 0.00007 -0.00008 0.00039 0.00031 2.09630 A17 2.09924 -0.00000 0.00001 0.00004 0.00004 2.09929 A18 2.08795 -0.00006 0.00007 -0.00042 -0.00035 2.08760 A19 2.11321 0.00005 0.00034 0.00000 0.00034 2.11354 A20 2.07176 -0.00007 -0.00042 -0.00019 -0.00061 2.07115 A21 2.09822 0.00002 0.00008 0.00019 0.00028 2.09849 A22 2.07347 -0.00005 -0.00048 -0.00003 -0.00051 2.07295 A23 2.10486 0.00003 0.00024 0.00002 0.00026 2.10512 A24 2.10486 0.00003 0.00024 0.00002 0.00026 2.10512 A25 2.11321 0.00005 0.00034 0.00000 0.00034 2.11354 A26 2.09822 0.00002 0.00008 0.00019 0.00028 2.09849 A27 2.07176 -0.00007 -0.00042 -0.00019 -0.00061 2.07115 A28 2.09600 0.00007 -0.00008 0.00039 0.00031 2.09630 A29 2.09924 -0.00000 0.00001 0.00004 0.00004 2.09929 A30 2.08795 -0.00006 0.00007 -0.00042 -0.00035 2.08760 A31 1.90823 0.00001 0.00035 -0.00022 0.00013 1.90836 A32 2.20801 0.00006 -0.00011 0.00033 0.00022 2.20823 A33 2.16694 -0.00007 -0.00024 -0.00011 -0.00034 2.16659 A34 1.84059 0.00001 -0.00009 0.00010 0.00001 1.84061 A35 1.98771 0.00004 0.00002 0.00055 0.00057 1.98828 A36 1.98771 0.00004 0.00002 0.00055 0.00057 1.98828 A37 1.88697 -0.00002 0.00033 -0.00043 -0.00010 1.88687 A38 1.88697 -0.00002 0.00033 -0.00043 -0.00010 1.88687 A39 1.86955 -0.00005 -0.00056 -0.00043 -0.00099 1.86855 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D3 2.13237 0.00004 0.00015 0.00048 0.00063 2.13300 D4 -1.00923 0.00004 0.00015 0.00048 0.00063 -1.00859 D5 -2.13237 -0.00004 -0.00015 -0.00048 -0.00063 -2.13300 D6 1.00923 -0.00004 -0.00015 -0.00048 -0.00063 1.00859 D7 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.06610 0.00000 0.00037 -0.00016 0.00021 2.06630 D9 -2.06610 -0.00000 -0.00037 0.00016 -0.00021 -2.06630 D10 -2.06610 -0.00000 -0.00037 0.00016 -0.00021 -2.06630 D11 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.15099 -0.00001 -0.00073 0.00032 -0.00041 2.15058 D13 2.06610 0.00000 0.00037 -0.00016 0.00021 2.06630 D14 -2.15099 0.00001 0.00073 -0.00032 0.00041 -2.15058 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D19 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D20 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D32 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D33 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D35 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D36 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D37 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D38 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D39 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D41 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D42 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D43 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D46 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D47 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D48 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D50 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D51 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D52 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D53 -2.13237 -0.00004 -0.00015 -0.00048 -0.00063 -2.13300 D54 2.13237 0.00004 0.00015 0.00048 0.00063 2.13300 D55 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D56 1.00923 -0.00004 -0.00015 -0.00048 -0.00063 1.00859 D57 -1.00923 0.00004 0.00015 0.00048 0.00063 -1.00859 Item Value Threshold Converged? Maximum Force 0.000508 0.000450 NO RMS Force 0.000072 0.000300 YES Maximum Displacement 0.001340 0.001800 YES RMS Displacement 0.000370 0.001200 YES Predicted change in Energy=-1.217573D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002639 -0.000000 -0.028831 2 6 0 -0.002373 -0.000000 1.487102 3 7 0 1.334886 -0.000000 1.956214 4 6 0 1.720466 -0.000000 3.349503 5 6 0 3.073482 0.000000 3.715165 6 6 0 3.432798 -0.000000 5.057462 7 6 0 2.469879 -0.000000 6.057495 8 6 0 1.129834 -0.000000 5.694787 9 6 0 0.747941 -0.000000 4.358738 10 1 0 -0.296837 -0.000000 4.104848 11 1 0 0.358588 -0.000000 6.455870 12 1 0 2.758805 -0.000000 7.101525 13 1 0 4.485594 0.000000 5.313758 14 1 0 3.839087 0.000000 2.960268 15 6 0 2.240712 0.000000 0.866348 16 6 0 1.461585 0.000000 -0.434042 17 1 0 1.761409 -0.877245 -1.008973 18 1 0 1.761409 0.877245 -1.008973 19 8 0 3.444102 0.000000 0.933812 20 8 0 -0.999867 -0.000000 2.163641 21 1 0 -0.555382 -0.877245 -0.367821 22 1 0 -0.555382 0.877245 -0.367821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515932 0.000000 3 N 2.393611 1.417155 0.000000 4 C 3.792391 2.537068 1.445658 0.000000 5 C 4.845619 3.798046 2.473181 1.401556 0.000000 6 C 6.137801 4.954581 3.744192 2.418513 1.389557 7 C 6.569376 5.196203 4.255433 2.809776 2.418852 8 C 5.834577 4.357351 3.744192 2.418513 2.774287 9 C 4.451307 2.968041 2.473181 1.401556 2.412949 10 H 4.144135 2.634256 2.697990 2.154080 3.392772 11 H 6.494754 4.981863 4.604353 3.391788 3.857734 12 H 7.646407 6.256665 5.338704 3.893047 3.400948 13 H 6.977642 5.897894 4.604353 3.391788 2.132970 14 H 4.867604 4.114248 2.697990 2.154080 1.075185 15 C 2.415361 2.327395 1.417155 2.537068 2.968041 16 C 1.519259 2.415361 2.393611 3.792391 4.451307 17 H 2.200478 3.179760 3.121508 4.446071 4.980821 18 H 2.200478 3.179760 3.121508 4.446071 4.980821 19 O 3.578645 3.490604 2.343949 2.967572 2.805938 20 O 2.408608 1.205279 2.343949 2.967572 4.358830 21 H 1.090871 2.125116 3.121508 4.446071 5.532540 22 H 1.090871 2.125116 3.121508 4.446071 5.532540 6 7 8 9 10 6 C 0.000000 7 C 1.388265 0.000000 8 C 2.389525 1.388265 0.000000 9 C 2.774287 2.418852 1.389557 0.000000 10 H 3.849370 3.386377 2.136187 1.075185 0.000000 11 H 3.377323 2.148547 1.083544 2.132970 2.440673 12 H 2.152315 1.083271 2.152315 3.400948 4.279838 13 H 1.083544 2.148547 3.377323 3.857734 4.932860 14 H 2.136187 3.386377 3.849370 3.392772 4.291379 15 C 4.357351 5.196203 4.954581 3.798046 4.114248 16 C 5.834577 6.569376 6.137801 4.845619 4.867604 17 H 6.353325 7.155869 6.790349 5.532540 5.581855 18 H 6.353325 7.155869 6.790349 5.532540 5.581855 19 O 4.123666 5.215481 5.293649 4.358830 4.904090 20 O 5.293649 5.215481 4.123666 2.805938 2.064592 21 H 6.790349 7.155869 6.353325 4.980821 4.565214 22 H 6.790349 7.155869 6.353325 4.980821 4.565214 11 12 13 14 15 11 H 0.000000 12 H 2.485540 0.000000 13 H 4.282126 2.485540 0.000000 14 H 4.932860 4.279838 2.440673 0.000000 15 C 5.897894 6.256665 4.981863 2.634256 0.000000 16 C 6.977642 7.646407 6.494754 4.144135 1.515932 17 H 7.646002 8.218548 6.940293 4.565214 2.125116 18 H 7.646002 8.218548 6.940293 4.565214 2.125116 19 O 6.325624 6.205668 4.502070 2.064592 1.205279 20 O 4.502070 6.205668 6.325624 4.904090 3.490604 21 H 6.940293 8.218548 7.646002 5.581855 3.179760 22 H 6.940293 8.218548 7.646002 5.581855 3.179760 16 17 18 19 20 16 C 0.000000 17 H 1.090871 0.000000 18 H 1.090871 1.754491 0.000000 19 O 2.408608 2.715773 2.715773 0.000000 20 O 3.578645 4.296473 4.296473 4.611002 0.000000 21 H 2.200478 2.403872 2.976044 4.296473 2.715773 22 H 2.200478 2.976044 2.403872 4.296473 2.715773 21 22 21 H 0.000000 22 H 1.754491 0.000000 Stoichiometry C10H9NO2 Framework group C2V[C2(HCCN),SGV(C8H4O2),X(H4)] Deg. of freedom 20 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.759630 2.973929 2 6 0 0.000000 1.163697 1.512840 3 7 0 0.000000 0.000000 0.704053 4 6 0 -0.000000 -0.000000 -0.741605 5 6 0 -0.000000 -1.206475 -1.454892 6 6 0 -0.000000 -1.194762 -2.844400 7 6 0 -0.000000 -0.000000 -3.551381 8 6 0 0.000000 1.194762 -2.844400 9 6 0 0.000000 1.206475 -1.454892 10 1 0 0.000000 2.145690 -0.931540 11 1 0 -0.000000 2.141063 -3.372209 12 1 0 -0.000000 -0.000000 -4.634652 13 1 0 -0.000000 -2.141063 -3.372209 14 1 0 -0.000000 -2.145690 -0.931540 15 6 0 -0.000000 -1.163697 1.512840 16 6 0 -0.000000 -0.759630 2.973929 17 1 0 0.877245 -1.201936 3.448065 18 1 0 -0.877245 -1.201936 3.448065 19 8 0 -0.000000 -2.305501 1.126857 20 8 0 0.000000 2.305501 1.126857 21 1 0 0.877245 1.201936 3.448065 22 1 0 -0.877245 1.201936 3.448065 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6144992 0.6200788 0.4504894 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 170 symmetry adapted cartesian basis functions of A1 symmetry. There are 54 symmetry adapted cartesian basis functions of A2 symmetry. There are 67 symmetry adapted cartesian basis functions of B1 symmetry. There are 140 symmetry adapted cartesian basis functions of B2 symmetry. There are 154 symmetry adapted basis functions of A1 symmetry. There are 54 symmetry adapted basis functions of A2 symmetry. There are 67 symmetry adapted basis functions of B1 symmetry. There are 130 symmetry adapted basis functions of B2 symmetry. 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.3776581443 Hartrees. NAtoms= 22 NActive= 22 NUniq= 12 SFac= 3.36D+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= 405 RedAO= T EigKep= 1.11D-06 NBF= 154 54 67 130 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 154 54 67 130 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122275/Gau-1320833.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (B1) Virtual (A2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B1) (B2) (B1) (A1) (B2) (A1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (B2) (A1) (B2) (A1) (A1) (B1) (A2) (A1) (B1) (B2) (B2) (A2) (B1) (B2) (B1) (A1) (B2) (A2) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (A2) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (B2) (B1) (B1) (A1) (A2) (B2) (A2) (A1) (A1) (B1) (A2) (A1) (B1) (B2) (B2) (A2) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (B1) (A1) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B2) (A2) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A2) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (B2) (A2) (B1) (B2) (A1) (B1) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (A1) (A2) (B1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (B2) (B1) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -591.888825629 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0040 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 0.000027664 0.000000000 0.000002881 2 6 -0.000070804 -0.000000000 -0.000060112 3 7 0.000037513 -0.000000000 0.000135553 4 6 -0.000050320 0.000000000 -0.000181829 5 6 -0.000002868 -0.000000000 0.000092441 6 6 0.000043270 0.000000000 -0.000014096 7 6 -0.000008565 0.000000000 -0.000030951 8 6 -0.000044361 -0.000000000 0.000010155 9 6 0.000049984 0.000000000 0.000077815 10 1 -0.000020086 -0.000000000 0.000003581 11 1 0.000004796 0.000000000 -0.000005268 12 1 0.000001656 -0.000000000 0.000005986 13 1 -0.000006822 -0.000000000 -0.000002052 14 1 0.000019070 0.000000000 -0.000007255 15 6 0.000029826 0.000000000 -0.000087961 16 6 -0.000022247 -0.000000000 0.000016694 17 1 0.000000763 -0.000007663 -0.000003464 18 1 0.000000763 0.000007663 -0.000003464 19 8 0.000002658 -0.000000000 0.000029681 20 8 0.000012979 -0.000000000 0.000026825 21 1 -0.000002436 -0.000007663 -0.000002579 22 1 -0.000002436 0.000007663 -0.000002579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181829 RMS 0.000038826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057643 RMS 0.000015726 Search for a local minimum. Step number 5 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.31D-06 DEPred=-1.22D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.93D-03 DXNew= 5.0454D-01 1.1784D-02 Trust test= 1.08D+00 RLast= 3.93D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 0 Eigenvalues --- 0.00458 0.00888 0.00990 0.01129 0.01275 Eigenvalues --- 0.01541 0.01907 0.02198 0.02209 0.02210 Eigenvalues --- 0.02211 0.02216 0.02217 0.02221 0.02221 Eigenvalues --- 0.03974 0.03980 0.05257 0.05443 0.08502 Eigenvalues --- 0.08706 0.08753 0.10836 0.15368 0.16000 Eigenvalues --- 0.16000 0.16000 0.16033 0.20820 0.22000 Eigenvalues --- 0.22657 0.22900 0.25000 0.25000 0.25000 Eigenvalues --- 0.25372 0.28104 0.28591 0.29332 0.31560 Eigenvalues --- 0.34624 0.34682 0.34682 0.34682 0.35601 Eigenvalues --- 0.35606 0.35612 0.35752 0.35865 0.39073 Eigenvalues --- 0.42713 0.42906 0.43673 0.46784 0.47036 Eigenvalues --- 0.47234 0.47808 0.52408 1.02585 1.02753 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-1.06049273D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08096 -0.07802 -0.00293 Iteration 1 RMS(Cart)= 0.00006081 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.03D-09 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86470 0.00000 -0.00005 0.00002 -0.00003 2.86467 R2 2.87098 -0.00000 -0.00001 -0.00005 -0.00006 2.87093 R3 2.06145 0.00001 0.00001 0.00002 0.00003 2.06148 R4 2.06145 0.00001 0.00001 0.00002 0.00003 2.06148 R5 2.67804 0.00005 0.00000 0.00011 0.00011 2.67815 R6 2.27765 0.00000 0.00002 -0.00001 0.00002 2.27767 R7 2.73190 -0.00005 -0.00017 -0.00010 -0.00026 2.73163 R8 2.67804 0.00005 0.00000 0.00011 0.00011 2.67815 R9 2.64856 0.00005 0.00003 0.00010 0.00013 2.64869 R10 2.64856 0.00005 0.00003 0.00010 0.00013 2.64869 R11 2.62588 -0.00002 -0.00000 -0.00004 -0.00004 2.62584 R12 2.03180 0.00002 -0.00001 0.00006 0.00005 2.03185 R13 2.62344 0.00000 -0.00000 0.00001 0.00000 2.62344 R14 2.04760 -0.00001 0.00001 -0.00003 -0.00001 2.04759 R15 2.62344 0.00000 -0.00000 0.00001 0.00000 2.62344 R16 2.04709 0.00001 -0.00001 0.00002 0.00001 2.04710 R17 2.62588 -0.00002 -0.00000 -0.00004 -0.00004 2.62584 R18 2.04760 -0.00001 0.00001 -0.00003 -0.00001 2.04759 R19 2.03180 0.00002 -0.00001 0.00006 0.00005 2.03185 R20 2.86470 0.00000 -0.00005 0.00002 -0.00003 2.86467 R21 2.27765 0.00000 0.00002 -0.00001 0.00002 2.27767 R22 2.06145 0.00001 0.00001 0.00002 0.00003 2.06148 R23 2.06145 0.00001 0.00001 0.00002 0.00003 2.06148 A1 1.84061 0.00001 -0.00000 0.00003 0.00003 1.84063 A2 1.88687 -0.00000 -0.00000 0.00001 0.00001 1.88688 A3 1.88687 -0.00000 -0.00000 0.00001 0.00001 1.88688 A4 1.98828 -0.00000 0.00005 -0.00004 0.00000 1.98828 A5 1.98828 -0.00000 0.00005 -0.00004 0.00000 1.98828 A6 1.86855 0.00000 -0.00009 0.00004 -0.00005 1.86851 A7 1.90836 -0.00000 0.00001 -0.00000 0.00001 1.90837 A8 2.16659 0.00004 -0.00003 0.00016 0.00013 2.16672 A9 2.20823 -0.00003 0.00002 -0.00016 -0.00014 2.20809 A10 2.17817 0.00001 0.00001 0.00002 0.00004 2.17821 A11 1.92685 -0.00002 -0.00003 -0.00004 -0.00007 1.92677 A12 2.17817 0.00001 0.00001 0.00002 0.00004 2.17821 A13 2.10473 0.00003 0.00003 0.00010 0.00013 2.10486 A14 2.10473 0.00003 0.00003 0.00010 0.00013 2.10486 A15 2.07372 -0.00006 -0.00006 -0.00019 -0.00026 2.07346 A16 2.09630 0.00003 0.00002 0.00013 0.00016 2.09646 A17 2.09929 -0.00001 0.00000 -0.00002 -0.00002 2.09927 A18 2.08760 -0.00002 -0.00003 -0.00011 -0.00014 2.08746 A19 2.11354 -0.00001 0.00003 -0.00007 -0.00004 2.11350 A20 2.07115 0.00001 -0.00005 0.00004 -0.00001 2.07114 A21 2.09849 0.00001 0.00002 0.00003 0.00005 2.09854 A22 2.07295 0.00002 -0.00005 0.00007 0.00002 2.07298 A23 2.10512 -0.00001 0.00002 -0.00004 -0.00001 2.10510 A24 2.10512 -0.00001 0.00002 -0.00004 -0.00001 2.10510 A25 2.11354 -0.00001 0.00003 -0.00007 -0.00004 2.11350 A26 2.09849 0.00001 0.00002 0.00003 0.00005 2.09854 A27 2.07115 0.00001 -0.00005 0.00004 -0.00001 2.07114 A28 2.09630 0.00003 0.00002 0.00013 0.00016 2.09646 A29 2.09929 -0.00001 0.00000 -0.00002 -0.00002 2.09927 A30 2.08760 -0.00002 -0.00003 -0.00011 -0.00014 2.08746 A31 1.90836 -0.00000 0.00001 -0.00000 0.00001 1.90837 A32 2.20823 -0.00003 0.00002 -0.00016 -0.00014 2.20809 A33 2.16659 0.00004 -0.00003 0.00016 0.00013 2.16672 A34 1.84061 0.00001 -0.00000 0.00003 0.00003 1.84063 A35 1.98828 -0.00000 0.00005 -0.00004 0.00000 1.98828 A36 1.98828 -0.00000 0.00005 -0.00004 0.00000 1.98828 A37 1.88687 -0.00000 -0.00000 0.00001 0.00001 1.88688 A38 1.88687 -0.00000 -0.00000 0.00001 0.00001 1.88688 A39 1.86855 0.00000 -0.00009 0.00004 -0.00005 1.86851 D1 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D3 2.13300 0.00000 0.00005 -0.00003 0.00002 2.13302 D4 -1.00859 0.00000 0.00005 -0.00003 0.00002 -1.00857 D5 -2.13300 -0.00000 -0.00005 0.00003 -0.00002 -2.13302 D6 1.00859 -0.00000 -0.00005 0.00003 -0.00002 1.00857 D7 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 2.06630 0.00000 0.00002 0.00001 0.00003 2.06633 D9 -2.06630 -0.00000 -0.00002 -0.00001 -0.00003 -2.06633 D10 -2.06630 -0.00000 -0.00002 -0.00001 -0.00003 -2.06633 D11 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D12 2.15058 -0.00000 -0.00004 -0.00002 -0.00006 2.15052 D13 2.06630 0.00000 0.00002 0.00001 0.00003 2.06633 D14 -2.15058 0.00000 0.00004 0.00002 0.00006 -2.15052 D15 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D18 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D37 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D45 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D46 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D47 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D48 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D49 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D50 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D51 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -2.13300 -0.00000 -0.00005 0.00003 -0.00002 -2.13302 D54 2.13300 0.00000 0.00005 -0.00003 0.00002 2.13302 D55 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D56 1.00859 -0.00000 -0.00005 0.00003 -0.00002 1.00857 D57 -1.00859 0.00000 0.00005 -0.00003 0.00002 -1.00857 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000295 0.001800 YES RMS Displacement 0.000061 0.001200 YES Predicted change in Energy=-5.302304D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5159 -DE/DX = 0.0 ! ! R2 R(1,16) 1.5193 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0909 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0909 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4172 -DE/DX = 0.0 ! ! R6 R(2,20) 1.2053 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4457 -DE/DX = -0.0001 ! ! R8 R(3,15) 1.4172 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4016 -DE/DX = 0.0001 ! ! R10 R(4,9) 1.4016 -DE/DX = 0.0001 ! ! R11 R(5,6) 1.3896 -DE/DX = 0.0 ! ! R12 R(5,14) 1.0752 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3883 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0835 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3883 -DE/DX = 0.0 ! ! R16 R(7,12) 1.0833 -DE/DX = 0.0 ! ! R17 R(8,9) 1.3896 -DE/DX = 0.0 ! ! R18 R(8,11) 1.0835 -DE/DX = 0.0 ! ! R19 R(9,10) 1.0752 -DE/DX = 0.0 ! ! R20 R(15,16) 1.5159 -DE/DX = 0.0 ! ! R21 R(15,19) 1.2053 -DE/DX = 0.0 ! ! R22 R(16,17) 1.0909 -DE/DX = 0.0 ! ! R23 R(16,18) 1.0909 -DE/DX = 0.0 ! ! A1 A(2,1,16) 105.4589 -DE/DX = 0.0 ! ! A2 A(2,1,21) 108.1099 -DE/DX = 0.0 ! ! A3 A(2,1,22) 108.1099 -DE/DX = 0.0 ! ! A4 A(16,1,21) 113.92 -DE/DX = 0.0 ! ! A5 A(16,1,22) 113.92 -DE/DX = 0.0 ! ! A6 A(21,1,22) 107.0603 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.341 -DE/DX = 0.0 ! ! A8 A(1,2,20) 124.1366 -DE/DX = 0.0 ! ! A9 A(3,2,20) 126.5224 -DE/DX = 0.0 ! ! A10 A(2,3,4) 124.7999 -DE/DX = 0.0 ! ! A11 A(2,3,15) 110.4002 -DE/DX = 0.0 ! ! A12 A(4,3,15) 124.7999 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.5923 -DE/DX = 0.0 ! ! A14 A(3,4,9) 120.5923 -DE/DX = 0.0 ! ! A15 A(5,4,9) 118.8155 -DE/DX = -0.0001 ! ! A16 A(4,5,6) 120.1093 -DE/DX = 0.0 ! ! A17 A(4,5,14) 120.2802 -DE/DX = 0.0 ! ! A18 A(6,5,14) 119.6105 -DE/DX = 0.0 ! ! A19 A(5,6,7) 121.0972 -DE/DX = 0.0 ! ! A20 A(5,6,13) 118.6681 -DE/DX = 0.0 ! ! A21 A(7,6,13) 120.2347 -DE/DX = 0.0 ! ! A22 A(6,7,8) 118.7716 -DE/DX = 0.0 ! ! A23 A(6,7,12) 120.6142 -DE/DX = 0.0 ! ! A24 A(8,7,12) 120.6142 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.0972 -DE/DX = 0.0 ! ! A26 A(7,8,11) 120.2347 -DE/DX = 0.0 ! ! A27 A(9,8,11) 118.6681 -DE/DX = 0.0 ! ! A28 A(4,9,8) 120.1093 -DE/DX = 0.0 ! ! A29 A(4,9,10) 120.2802 -DE/DX = 0.0 ! ! A30 A(8,9,10) 119.6105 -DE/DX = 0.0 ! ! A31 A(3,15,16) 109.341 -DE/DX = 0.0 ! ! A32 A(3,15,19) 126.5224 -DE/DX = 0.0 ! ! A33 A(16,15,19) 124.1366 -DE/DX = 0.0 ! ! A34 A(1,16,15) 105.4589 -DE/DX = 0.0 ! ! A35 A(1,16,17) 113.92 -DE/DX = 0.0 ! ! A36 A(1,16,18) 113.92 -DE/DX = 0.0 ! ! A37 A(15,16,17) 108.1099 -DE/DX = 0.0 ! ! A38 A(15,16,18) 108.1099 -DE/DX = 0.0 ! ! A39 A(17,16,18) 107.0603 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(16,1,2,20) 180.0 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) 122.2118 -DE/DX = 0.0 ! ! D4 D(21,1,2,20) -57.7882 -DE/DX = 0.0 ! ! D5 D(22,1,2,3) -122.2118 -DE/DX = 0.0 ! ! D6 D(22,1,2,20) 57.7882 -DE/DX = 0.0 ! ! D7 D(2,1,16,15) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,16,17) 118.3905 -DE/DX = 0.0 ! ! D9 D(2,1,16,18) -118.3905 -DE/DX = 0.0 ! ! D10 D(21,1,16,15) -118.3905 -DE/DX = 0.0 ! ! D11 D(21,1,16,17) 0.0 -DE/DX = 0.0 ! ! D12 D(21,1,16,18) 123.2191 -DE/DX = 0.0 ! ! D13 D(22,1,16,15) 118.3905 -DE/DX = 0.0 ! ! D14 D(22,1,16,17) -123.2191 -DE/DX = 0.0 ! ! D15 D(22,1,16,18) 0.0 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D17 D(1,2,3,15) 0.0 -DE/DX = 0.0 ! ! D18 D(20,2,3,4) 0.0 -DE/DX = 0.0 ! ! D19 D(20,2,3,15) 180.0 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D21 D(2,3,4,9) 0.0 -DE/DX = 0.0 ! ! D22 D(15,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(15,3,4,9) 180.0 -DE/DX = 0.0 ! ! D24 D(2,3,15,16) 0.0 -DE/DX = 0.0 ! ! D25 D(2,3,15,19) 180.0 -DE/DX = 0.0 ! ! D26 D(4,3,15,16) 180.0 -DE/DX = 0.0 ! ! D27 D(4,3,15,19) 0.0 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D29 D(3,4,5,14) 0.0 -DE/DX = 0.0 ! ! D30 D(9,4,5,6) 0.0 -DE/DX = 0.0 ! ! D31 D(9,4,5,14) 180.0 -DE/DX = 0.0 ! ! D32 D(3,4,9,8) 180.0 -DE/DX = 0.0 ! ! D33 D(3,4,9,10) 0.0 -DE/DX = 0.0 ! ! D34 D(5,4,9,8) 0.0 -DE/DX = 0.0 ! ! D35 D(5,4,9,10) 180.0 -DE/DX = 0.0 ! ! D36 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D37 D(4,5,6,13) 180.0 -DE/DX = 0.0 ! ! D38 D(14,5,6,7) 180.0 -DE/DX = 0.0 ! ! D39 D(14,5,6,13) 0.0 -DE/DX = 0.0 ! ! D40 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D41 D(5,6,7,12) 180.0 -DE/DX = 0.0 ! ! D42 D(13,6,7,8) 180.0 -DE/DX = 0.0 ! ! D43 D(13,6,7,12) 0.0 -DE/DX = 0.0 ! ! D44 D(6,7,8,9) 0.0 -DE/DX = 0.0 ! ! D45 D(6,7,8,11) 180.0 -DE/DX = 0.0 ! ! D46 D(12,7,8,9) 180.0 -DE/DX = 0.0 ! ! D47 D(12,7,8,11) 0.0 -DE/DX = 0.0 ! ! D48 D(7,8,9,4) 0.0 -DE/DX = 0.0 ! ! D49 D(7,8,9,10) 180.0 -DE/DX = 0.0 ! ! D50 D(11,8,9,4) 180.0 -DE/DX = 0.0 ! ! D51 D(11,8,9,10) 0.0 -DE/DX = 0.0 ! ! D52 D(3,15,16,1) 0.0 -DE/DX = 0.0 ! ! D53 D(3,15,16,17) -122.2118 -DE/DX = 0.0 ! ! D54 D(3,15,16,18) 122.2118 -DE/DX = 0.0 ! ! D55 D(19,15,16,1) 180.0 -DE/DX = 0.0 ! ! D56 D(19,15,16,17) 57.7882 -DE/DX = 0.0 ! ! D57 D(19,15,16,18) -57.7882 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002639 -0.000000 -0.028831 2 6 0 -0.002373 -0.000000 1.487102 3 7 0 1.334886 -0.000000 1.956214 4 6 0 1.720466 -0.000000 3.349503 5 6 0 3.073482 0.000000 3.715165 6 6 0 3.432798 -0.000000 5.057462 7 6 0 2.469879 -0.000000 6.057495 8 6 0 1.129834 -0.000000 5.694787 9 6 0 0.747941 -0.000000 4.358738 10 1 0 -0.296837 -0.000000 4.104848 11 1 0 0.358588 -0.000000 6.455870 12 1 0 2.758805 -0.000000 7.101525 13 1 0 4.485594 0.000000 5.313758 14 1 0 3.839087 0.000000 2.960268 15 6 0 2.240712 0.000000 0.866348 16 6 0 1.461585 0.000000 -0.434042 17 1 0 1.761409 -0.877245 -1.008973 18 1 0 1.761409 0.877245 -1.008973 19 8 0 3.444102 0.000000 0.933812 20 8 0 -0.999867 -0.000000 2.163641 21 1 0 -0.555382 -0.877245 -0.367821 22 1 0 -0.555382 0.877245 -0.367821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515932 0.000000 3 N 2.393611 1.417155 0.000000 4 C 3.792391 2.537068 1.445658 0.000000 5 C 4.845619 3.798046 2.473181 1.401556 0.000000 6 C 6.137801 4.954581 3.744192 2.418513 1.389557 7 C 6.569376 5.196203 4.255433 2.809776 2.418852 8 C 5.834577 4.357351 3.744192 2.418513 2.774287 9 C 4.451307 2.968041 2.473181 1.401556 2.412949 10 H 4.144135 2.634256 2.697990 2.154080 3.392772 11 H 6.494754 4.981863 4.604353 3.391788 3.857734 12 H 7.646407 6.256665 5.338704 3.893047 3.400948 13 H 6.977642 5.897894 4.604353 3.391788 2.132970 14 H 4.867604 4.114248 2.697990 2.154080 1.075185 15 C 2.415361 2.327395 1.417155 2.537068 2.968041 16 C 1.519259 2.415361 2.393611 3.792391 4.451307 17 H 2.200478 3.179760 3.121508 4.446071 4.980821 18 H 2.200478 3.179760 3.121508 4.446071 4.980821 19 O 3.578645 3.490604 2.343949 2.967572 2.805938 20 O 2.408608 1.205279 2.343949 2.967572 4.358830 21 H 1.090871 2.125116 3.121508 4.446071 5.532540 22 H 1.090871 2.125116 3.121508 4.446071 5.532540 6 7 8 9 10 6 C 0.000000 7 C 1.388265 0.000000 8 C 2.389525 1.388265 0.000000 9 C 2.774287 2.418852 1.389557 0.000000 10 H 3.849370 3.386377 2.136187 1.075185 0.000000 11 H 3.377323 2.148547 1.083544 2.132970 2.440673 12 H 2.152315 1.083271 2.152315 3.400948 4.279838 13 H 1.083544 2.148547 3.377323 3.857734 4.932860 14 H 2.136187 3.386377 3.849370 3.392772 4.291379 15 C 4.357351 5.196203 4.954581 3.798046 4.114248 16 C 5.834577 6.569376 6.137801 4.845619 4.867604 17 H 6.353325 7.155869 6.790349 5.532540 5.581855 18 H 6.353325 7.155869 6.790349 5.532540 5.581855 19 O 4.123666 5.215481 5.293649 4.358830 4.904090 20 O 5.293649 5.215481 4.123666 2.805938 2.064592 21 H 6.790349 7.155869 6.353325 4.980821 4.565214 22 H 6.790349 7.155869 6.353325 4.980821 4.565214 11 12 13 14 15 11 H 0.000000 12 H 2.485540 0.000000 13 H 4.282126 2.485540 0.000000 14 H 4.932860 4.279838 2.440673 0.000000 15 C 5.897894 6.256665 4.981863 2.634256 0.000000 16 C 6.977642 7.646407 6.494754 4.144135 1.515932 17 H 7.646002 8.218548 6.940293 4.565214 2.125116 18 H 7.646002 8.218548 6.940293 4.565214 2.125116 19 O 6.325624 6.205668 4.502070 2.064592 1.205279 20 O 4.502070 6.205668 6.325624 4.904090 3.490604 21 H 6.940293 8.218548 7.646002 5.581855 3.179760 22 H 6.940293 8.218548 7.646002 5.581855 3.179760 16 17 18 19 20 16 C 0.000000 17 H 1.090871 0.000000 18 H 1.090871 1.754491 0.000000 19 O 2.408608 2.715773 2.715773 0.000000 20 O 3.578645 4.296473 4.296473 4.611002 0.000000 21 H 2.200478 2.403872 2.976044 4.296473 2.715773 22 H 2.200478 2.976044 2.403872 4.296473 2.715773 21 22 21 H 0.000000 22 H 1.754491 0.000000 Stoichiometry C10H9NO2 Framework group C2V[C2(HCCN),SGV(C8H4O2),X(H4)] Deg. of freedom 20 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.759630 2.973929 2 6 0 -0.000000 1.163697 1.512840 3 7 0 -0.000000 0.000000 0.704053 4 6 0 0.000000 -0.000000 -0.741605 5 6 0 0.000000 -1.206475 -1.454892 6 6 0 0.000000 -1.194762 -2.844400 7 6 0 0.000000 -0.000000 -3.551381 8 6 0 0.000000 1.194762 -2.844400 9 6 0 0.000000 1.206475 -1.454892 10 1 0 0.000000 2.145690 -0.931540 11 1 0 0.000000 2.141063 -3.372209 12 1 0 0.000000 -0.000000 -4.634652 13 1 0 -0.000000 -2.141063 -3.372209 14 1 0 -0.000000 -2.145690 -0.931540 15 6 0 -0.000000 -1.163697 1.512840 16 6 0 -0.000000 -0.759630 2.973929 17 1 0 0.877245 -1.201936 3.448065 18 1 0 -0.877245 -1.201936 3.448065 19 8 0 -0.000000 -2.305501 1.126857 20 8 0 0.000000 2.305501 1.126857 21 1 0 0.877245 1.201936 3.448065 22 1 0 -0.877245 1.201936 3.448065 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6144992 0.6200788 0.4504894 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (B1) Virtual (A2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B1) (B2) (B1) (A1) (B2) (A1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (B2) (A1) (B2) (A1) (A1) (B1) (A2) (A1) (B1) (B2) (B2) (A2) (B1) (B2) (B1) (A1) (B2) (A2) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (A2) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (B2) (B1) (B1) (A1) (A2) (B2) (A2) (A1) (A1) (B1) (A2) (A1) (B1) (B2) (B2) (A2) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (B1) (A1) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B2) (A2) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A2) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (B2) (A2) (B1) (B2) (A1) (B1) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (A1) (A2) (B1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (B2) (B1) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.12867 -19.12866 -14.39636 -10.30844 -10.30841 Alpha occ. eigenvalues -- -10.23469 -10.20687 -10.20662 -10.17872 -10.17861 Alpha occ. eigenvalues -- -10.17732 -10.17638 -10.17637 -1.09008 -1.07351 Alpha occ. eigenvalues -- -0.97852 -0.87116 -0.82923 -0.75642 -0.75426 Alpha occ. eigenvalues -- -0.71006 -0.64775 -0.64761 -0.60070 -0.57427 Alpha occ. eigenvalues -- -0.52373 -0.51136 -0.50941 -0.48481 -0.46896 Alpha occ. eigenvalues -- -0.45460 -0.44576 -0.44069 -0.44054 -0.43334 Alpha occ. eigenvalues -- -0.42905 -0.42329 -0.38084 -0.37702 -0.36627 Alpha occ. eigenvalues -- -0.35825 -0.32914 -0.29704 -0.27576 -0.26232 Alpha occ. eigenvalues -- -0.24910 Alpha virt. eigenvalues -- -0.03915 -0.03880 -0.01847 -0.00717 0.00837 Alpha virt. eigenvalues -- 0.01629 0.02338 0.02492 0.03248 0.03400 Alpha virt. eigenvalues -- 0.04447 0.05658 0.05747 0.06109 0.06777 Alpha virt. eigenvalues -- 0.07387 0.08629 0.08645 0.09072 0.09193 Alpha virt. eigenvalues -- 0.10896 0.10907 0.12931 0.12961 0.13077 Alpha virt. eigenvalues -- 0.13560 0.13870 0.13991 0.14303 0.15175 Alpha virt. eigenvalues -- 0.16009 0.16444 0.16455 0.17176 0.17784 Alpha virt. eigenvalues -- 0.18279 0.18591 0.19103 0.19395 0.20340 Alpha virt. eigenvalues -- 0.20557 0.20705 0.21269 0.21314 0.22294 Alpha virt. eigenvalues -- 0.22999 0.23618 0.23902 0.24137 0.24644 Alpha virt. eigenvalues -- 0.25071 0.25527 0.25733 0.25913 0.27750 Alpha virt. eigenvalues -- 0.27864 0.28392 0.28439 0.28960 0.29130 Alpha virt. eigenvalues -- 0.29832 0.30631 0.30863 0.30945 0.31665 Alpha virt. eigenvalues -- 0.32925 0.33072 0.33102 0.35539 0.36191 Alpha virt. eigenvalues -- 0.37118 0.37869 0.39331 0.39362 0.41507 Alpha virt. eigenvalues -- 0.43319 0.46973 0.47568 0.48057 0.48353 Alpha virt. eigenvalues -- 0.49467 0.50367 0.50610 0.52160 0.52163 Alpha virt. eigenvalues -- 0.52617 0.52879 0.53014 0.53915 0.54150 Alpha virt. eigenvalues -- 0.54189 0.54978 0.56050 0.57570 0.57619 Alpha virt. eigenvalues -- 0.58647 0.60661 0.62057 0.63258 0.63595 Alpha virt. eigenvalues -- 0.64092 0.64241 0.64615 0.64778 0.66309 Alpha virt. eigenvalues -- 0.67567 0.68231 0.68732 0.69613 0.70991 Alpha virt. eigenvalues -- 0.71305 0.72027 0.73116 0.74018 0.74866 Alpha virt. eigenvalues -- 0.76414 0.76885 0.77809 0.78052 0.79401 Alpha virt. eigenvalues -- 0.80094 0.81559 0.81918 0.83489 0.84135 Alpha virt. eigenvalues -- 0.85346 0.85437 0.85598 0.85629 0.87814 Alpha virt. eigenvalues -- 0.89058 0.90111 0.90115 0.93418 0.95684 Alpha virt. eigenvalues -- 0.96152 0.96833 1.00627 1.01266 1.03753 Alpha virt. eigenvalues -- 1.05255 1.06050 1.06113 1.10812 1.11480 Alpha virt. eigenvalues -- 1.12052 1.12372 1.12620 1.15072 1.15473 Alpha virt. eigenvalues -- 1.15993 1.16387 1.18861 1.19419 1.20466 Alpha virt. eigenvalues -- 1.20659 1.22384 1.23176 1.24876 1.25903 Alpha virt. eigenvalues -- 1.27016 1.27430 1.27974 1.30014 1.30556 Alpha virt. eigenvalues -- 1.31037 1.34573 1.35059 1.38043 1.38969 Alpha virt. eigenvalues -- 1.39199 1.41400 1.43639 1.44745 1.46168 Alpha virt. eigenvalues -- 1.48029 1.48502 1.49395 1.52730 1.53199 Alpha virt. eigenvalues -- 1.55195 1.57742 1.57875 1.59174 1.59387 Alpha virt. eigenvalues -- 1.62881 1.63686 1.65099 1.68736 1.69203 Alpha virt. eigenvalues -- 1.71140 1.73717 1.75440 1.76354 1.79306 Alpha virt. eigenvalues -- 1.80690 1.82749 1.83764 1.85897 1.89683 Alpha virt. eigenvalues -- 1.92529 1.93605 1.97410 2.00317 2.00320 Alpha virt. eigenvalues -- 2.02895 2.04936 2.06499 2.07261 2.12479 Alpha virt. eigenvalues -- 2.16548 2.19261 2.22992 2.26592 2.27597 Alpha virt. eigenvalues -- 2.31073 2.31599 2.36286 2.36750 2.37363 Alpha virt. eigenvalues -- 2.38488 2.50847 2.51006 2.52786 2.54593 Alpha virt. eigenvalues -- 2.61009 2.63265 2.63828 2.66371 2.66594 Alpha virt. eigenvalues -- 2.67092 2.71541 2.74743 2.75303 2.75535 Alpha virt. eigenvalues -- 2.78678 2.80245 2.80825 2.83358 2.83816 Alpha virt. eigenvalues -- 2.84213 2.84801 2.84833 2.86343 2.89112 Alpha virt. eigenvalues -- 2.90563 2.95466 2.96439 2.99238 3.07601 Alpha virt. eigenvalues -- 3.08473 3.10433 3.11225 3.13842 3.14199 Alpha virt. eigenvalues -- 3.16779 3.18756 3.23400 3.23919 3.28027 Alpha virt. eigenvalues -- 3.29226 3.29549 3.29825 3.30032 3.31857 Alpha virt. eigenvalues -- 3.32235 3.32890 3.34727 3.35951 3.39044 Alpha virt. eigenvalues -- 3.39253 3.40813 3.43656 3.43926 3.47047 Alpha virt. eigenvalues -- 3.47048 3.47866 3.51201 3.53000 3.55160 Alpha virt. eigenvalues -- 3.56349 3.56515 3.57555 3.58378 3.58928 Alpha virt. eigenvalues -- 3.59178 3.60793 3.62142 3.65151 3.66119 Alpha virt. eigenvalues -- 3.66905 3.67074 3.67606 3.71595 3.74740 Alpha virt. eigenvalues -- 3.75718 3.78853 3.79966 3.81096 3.81187 Alpha virt. eigenvalues -- 3.84415 3.88589 3.90872 3.92838 3.93909 Alpha virt. eigenvalues -- 3.95804 3.96651 3.96780 3.99691 4.12261 Alpha virt. eigenvalues -- 4.13484 4.18246 4.20981 4.27412 4.32116 Alpha virt. eigenvalues -- 4.39828 4.43020 4.55427 4.62466 4.62562 Alpha virt. eigenvalues -- 4.78954 4.83308 5.03066 5.06900 5.06954 Alpha virt. eigenvalues -- 5.08343 5.10936 5.15079 5.26579 5.29266 Alpha virt. eigenvalues -- 5.36063 5.40148 5.83231 5.84098 6.06639 Alpha virt. eigenvalues -- 6.26292 6.79684 6.82296 6.91471 6.91797 Alpha virt. eigenvalues -- 7.03771 7.07073 7.25269 7.25628 7.29516 Alpha virt. eigenvalues -- 7.29604 23.69103 23.91123 23.95827 24.00784 Alpha virt. eigenvalues -- 24.01292 24.10011 24.10968 24.11337 24.14918 Alpha virt. eigenvalues -- 24.27948 35.66449 50.01078 50.08120 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.375787 -1.857076 -0.030102 -0.310022 -0.145928 0.009735 2 C -1.857076 6.297097 0.376204 -0.044215 -0.026981 0.020055 3 N -0.030102 0.376204 6.503852 -0.265674 0.019251 0.025859 4 C -0.310022 -0.044215 -0.265674 11.586709 -1.622989 -0.171468 5 C -0.145928 -0.026981 0.019251 -1.622989 12.878307 -1.050841 6 C 0.009735 0.020055 0.025859 -0.171468 -1.050841 8.527559 7 C 0.007649 0.004666 0.001198 -1.131919 0.818302 -0.176432 8 C 0.008224 -0.033165 0.025859 -0.171468 -2.241505 1.062657 9 C 0.218979 -0.067818 0.019251 -1.622989 -3.165231 -2.241505 10 H 0.005600 0.011228 0.000553 -0.110245 -0.006367 0.000405 11 H 0.000170 0.002434 -0.000034 0.019823 -0.006197 0.020985 12 H -0.000021 -0.000006 0.000559 0.000558 0.015459 -0.059167 13 H 0.000119 0.000099 -0.000034 0.019823 -0.066695 0.437491 14 H -0.001449 0.000651 0.000553 -0.110245 0.495330 -0.071850 15 C 1.591594 -1.058716 0.376204 -0.044215 -0.067818 -0.033165 16 C -2.271981 1.591594 -0.030102 -0.310022 0.218979 0.008224 17 H -0.038135 0.002661 0.002439 -0.004383 0.004942 0.000404 18 H -0.038135 0.002661 0.002439 -0.004383 0.004942 0.000404 19 O -0.008319 0.001172 0.068187 -0.426826 0.274655 0.119233 20 O -0.015911 0.413190 0.068187 -0.426826 -0.105207 0.002028 21 H 0.445007 -0.061373 0.002439 -0.004383 -0.002673 -0.000260 22 H 0.445007 -0.061373 0.002439 -0.004383 -0.002673 -0.000260 7 8 9 10 11 12 1 C 0.007649 0.008224 0.218979 0.005600 0.000170 -0.000021 2 C 0.004666 -0.033165 -0.067818 0.011228 0.002434 -0.000006 3 N 0.001198 0.025859 0.019251 0.000553 -0.000034 0.000559 4 C -1.131919 -0.171468 -1.622989 -0.110245 0.019823 0.000558 5 C 0.818302 -2.241505 -3.165231 -0.006367 -0.006197 0.015459 6 C -0.176432 1.062657 -2.241505 0.000405 0.020985 -0.059167 7 C 5.601660 -0.176432 0.818302 0.025345 -0.072177 0.424241 8 C -0.176432 8.527559 -1.050841 -0.071850 0.437491 -0.059167 9 C 0.818302 -1.050841 12.878307 0.495330 -0.066695 0.015459 10 H 0.025345 -0.071850 0.495330 0.517517 -0.005546 -0.000355 11 H -0.072177 0.437491 -0.066695 -0.005546 0.588791 -0.005550 12 H 0.424241 -0.059167 0.015459 -0.000355 -0.005550 0.588091 13 H -0.072177 0.020985 -0.006197 0.000095 -0.000462 -0.005550 14 H 0.025345 0.000405 -0.006367 -0.000355 0.000095 -0.000355 15 C 0.004666 0.020055 -0.026981 0.000651 0.000099 -0.000006 16 C 0.007649 0.009735 -0.145928 -0.001449 0.000119 -0.000021 17 H 0.000045 -0.000260 -0.002673 -0.000005 0.000000 -0.000000 18 H 0.000045 -0.000260 -0.002673 -0.000005 0.000000 -0.000000 19 O 0.004893 0.002028 -0.105207 0.000028 -0.000007 0.000013 20 O 0.004893 0.119233 0.274655 -0.011066 0.000031 0.000013 21 H 0.000045 0.000404 0.004942 0.000003 -0.000000 -0.000000 22 H 0.000045 0.000404 0.004942 0.000003 -0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000119 -0.001449 1.591594 -2.271981 -0.038135 -0.038135 2 C 0.000099 0.000651 -1.058716 1.591594 0.002661 0.002661 3 N -0.000034 0.000553 0.376204 -0.030102 0.002439 0.002439 4 C 0.019823 -0.110245 -0.044215 -0.310022 -0.004383 -0.004383 5 C -0.066695 0.495330 -0.067818 0.218979 0.004942 0.004942 6 C 0.437491 -0.071850 -0.033165 0.008224 0.000404 0.000404 7 C -0.072177 0.025345 0.004666 0.007649 0.000045 0.000045 8 C 0.020985 0.000405 0.020055 0.009735 -0.000260 -0.000260 9 C -0.006197 -0.006367 -0.026981 -0.145928 -0.002673 -0.002673 10 H 0.000095 -0.000355 0.000651 -0.001449 -0.000005 -0.000005 11 H -0.000462 0.000095 0.000099 0.000119 0.000000 0.000000 12 H -0.005550 -0.000355 -0.000006 -0.000021 -0.000000 -0.000000 13 H 0.588791 -0.005546 0.002434 0.000170 -0.000000 -0.000000 14 H -0.005546 0.517517 0.011228 0.005600 0.000003 0.000003 15 C 0.002434 0.011228 6.297097 -1.857076 -0.061373 -0.061373 16 C 0.000170 0.005600 -1.857076 8.375787 0.445007 0.445007 17 H -0.000000 0.000003 -0.061373 0.445007 0.549858 -0.034260 18 H -0.000000 0.000003 -0.061373 0.445007 -0.034260 0.549858 19 O 0.000031 -0.011066 0.413190 -0.015911 0.001335 0.001335 20 O -0.000007 0.000028 0.001172 -0.008319 -0.000025 -0.000025 21 H 0.000000 -0.000005 0.002661 -0.038135 -0.010874 0.004108 22 H 0.000000 -0.000005 0.002661 -0.038135 0.004108 -0.010874 19 20 21 22 1 C -0.008319 -0.015911 0.445007 0.445007 2 C 0.001172 0.413190 -0.061373 -0.061373 3 N 0.068187 0.068187 0.002439 0.002439 4 C -0.426826 -0.426826 -0.004383 -0.004383 5 C 0.274655 -0.105207 -0.002673 -0.002673 6 C 0.119233 0.002028 -0.000260 -0.000260 7 C 0.004893 0.004893 0.000045 0.000045 8 C 0.002028 0.119233 0.000404 0.000404 9 C -0.105207 0.274655 0.004942 0.004942 10 H 0.000028 -0.011066 0.000003 0.000003 11 H -0.000007 0.000031 -0.000000 -0.000000 12 H 0.000013 0.000013 -0.000000 -0.000000 13 H 0.000031 -0.000007 0.000000 0.000000 14 H -0.011066 0.000028 -0.000005 -0.000005 15 C 0.413190 0.001172 0.002661 0.002661 16 C -0.015911 -0.008319 -0.038135 -0.038135 17 H 0.001335 -0.000025 -0.010874 0.004108 18 H 0.001335 -0.000025 0.004108 -0.010874 19 O 8.125075 0.000837 -0.000025 -0.000025 20 O 0.000837 8.125075 0.001335 0.001335 21 H -0.000025 0.001335 0.549858 -0.034260 22 H -0.000025 0.001335 -0.034260 0.549858 Mulliken charges: 1 1 C -0.390791 2 C 0.487010 3 N -0.169530 4 C 1.159739 5 C -0.219061 6 C -0.430092 7 C -0.119852 8 C -0.430092 9 C -0.219061 10 H 0.150483 11 H 0.086629 12 H 0.085806 13 H 0.086629 14 H 0.150483 15 C 0.487010 16 C -0.390791 17 H 0.141184 18 H 0.141184 19 O -0.444628 20 O -0.444628 21 H 0.141184 22 H 0.141184 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.108422 2 C 0.487010 3 N -0.169530 4 C 1.159739 5 C -0.068578 6 C -0.343463 7 C -0.034046 8 C -0.343463 9 C -0.068578 15 C 0.487010 16 C -0.108422 19 O -0.444628 20 O -0.444628 Electronic spatial extent (au): = 2387.2418 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 1.6811 Tot= 1.6811 Quadrupole moment (field-independent basis, Debye-Ang): XX= -76.2740 YY= -86.1544 ZZ= -58.9359 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4859 YY= -12.3663 ZZ= 14.8522 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 26.8073 XYY= 0.0000 XXY= -0.0000 XXZ= 20.0847 XZZ= 0.0000 YZZ= -0.0000 YYZ= -20.6522 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.5191 YYYY= -929.4079 ZZZZ= -2060.0463 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -158.4454 XXZZ= -409.2650 YYZZ= -504.6053 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 7.533776581443D+02 E-N=-2.886859983163D+03 KE= 5.895422598657D+02 Symmetry A1 KE= 3.421777739294D+02 Symmetry A2 KE= 8.192186620255D+00 Symmetry B1 KE= 1.328445047967D+01 Symmetry B2 KE= 2.258878488364D+02 B after Tr= 0.004384 0.000000 0.015843 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 N,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 C,4,B8,5,A7,6,D6,0 H,9,B9,4,A8,5,D7,0 H,8,B10,9,A9,4,D8,0 H,7,B11,6,A10,5,D9,0 H,6,B12,7,A11,8,D10,0 H,5,B13,6,A12,7,D11,0 C,3,B14,4,A13,5,D12,0 C,1,B15,2,A14,3,D13,0 H,16,B16,1,A15,2,D14,0 H,16,B17,1,A16,2,D15,0 O,15,B18,16,A17,1,D16,0 O,2,B19,3,A18,4,D17,0 H,1,B20,2,A19,3,D18,0 H,1,B21,2,A20,3,D19,0 Variables: B1=1.51593241 B2=1.41715524 B3=1.44565788 B4=1.40155625 B5=1.38955694 B6=1.38826469 B7=1.38826469 B8=1.40155625 B9=1.07518459 B10=1.08354378 B11=1.08327104 B12=1.08354378 B13=1.07518459 B14=1.41715524 B15=1.5192592 B16=1.09087096 B17=1.09087096 B18=1.20527942 B19=1.20527942 B20=1.09087096 B21=1.09087096 A1=109.34098128 A2=124.79989762 A3=120.59226463 A4=120.10932475 A5=121.09715523 A6=118.7715693 A7=118.81547073 A8=120.28018163 A9=118.66813137 A10=120.61421535 A11=120.2347134 A12=119.61049362 A13=124.79989762 A14=105.45891634 A15=113.92004938 A16=113.92004938 A17=124.1366032 A18=126.52241551 A19=108.10992025 A20=108.10992025 D1=180. D2=180. D3=180. D4=0. D5=0. D6=0. D7=180. D8=180. D9=180. D10=180. D11=180. D12=0. D13=0. D14=118.39047419 D15=-118.39047419 D16=180. D17=0. D18=122.21184054 D19=-122.21184054 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C10H9N1O2\BESSELMAN\10- Mar-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C10H9O2 N N-Phenylsuccinimide C2v planar\\0,1\C,-0.0026388947,-0.0000000051,-0 .0288306736\C,-0.0023732709,-0.0000000112,1.4871017097\N,1.3348860544, -0.0000000039,1.9562141525\C,1.720466457,-0.0000000069,3.3495032276\C, 3.0734820127,0.0000000009,3.715165409\C,3.4327982104,-0.000000002,5.05 74620786\C,2.4698791671,-0.0000000125,6.0574949585\C,1.1298337012,-0.0 000000202,5.694787095\C,0.7479414855,-0.0000000175,4.3587381382\H,-0.2 96836894,-0.0000000236,4.1048483051\H,0.3585882884,-0.0000000285,6.455 8702937\H,2.7588051238,-0.0000000147,7.1015246247\H,4.4855942685,0.000 0000042,5.3137579671\H,3.8390874374,0.0000000091,2.9602679037\C,2.2407 118137,0.0000000066,0.8663477933\C,1.4615853076,0.0000000064,-0.434041 7439\H,1.7614091296,-0.8772453659,-1.0089727717\H,1.7614091177,0.87724 53875,-1.0089727647\O,3.4441016491,0.0000000145,0.933811685\O,-0.99986 69302,-0.0000000207,2.1636406016\H,-0.5553824061,-0.8772453842,-0.3678 212483\H,-0.5553824181,0.8772453691,-0.3678212413\\Version=ES64L-G16Re vC.01\State=1-A1\HF=-591.8888256\RMSD=9.282e-09\RMSF=3.883e-05\Dipole= -0.1764003,0.,-0.6374198\Quadrupole=-7.7544758,-1.8481849,9.6026607,0. ,5.2018184,0.\PG=C02V [C2(H1C1C1N1),SGV(C8H4O2),X(H4)]\\@ The archive entry for this job was punched. WOE UNTO THEM THAT CALL EVIL GOOD, AND GOOD EVIL Job cpu time: 0 days 0 hours 22 minutes 7.7 seconds. Elapsed time: 0 days 0 hours 22 minutes 12.6 seconds. File lengths (MBytes): RWF= 104 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 10 09:09:45 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/122275/Gau-1320833.chk" --------------------------------------- C10H9O2N N-Phenylsuccinimide C2v planar --------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0026388947,-0.0000000051,-0.0288306736 C,0,-0.0023732709,-0.0000000112,1.4871017097 N,0,1.3348860544,-0.0000000039,1.9562141525 C,0,1.720466457,-0.0000000069,3.3495032276 C,0,3.0734820127,0.0000000009,3.715165409 C,0,3.4327982104,-0.000000002,5.0574620786 C,0,2.4698791671,-0.0000000125,6.0574949585 C,0,1.1298337012,-0.0000000202,5.694787095 C,0,0.7479414855,-0.0000000175,4.3587381382 H,0,-0.296836894,-0.0000000236,4.1048483051 H,0,0.3585882884,-0.0000000285,6.4558702937 H,0,2.7588051238,-0.0000000147,7.1015246247 H,0,4.4855942685,0.0000000042,5.3137579671 H,0,3.8390874374,0.0000000091,2.9602679037 C,0,2.2407118137,0.0000000066,0.8663477933 C,0,1.4615853076,0.0000000064,-0.4340417439 H,0,1.7614091296,-0.8772453659,-1.0089727717 H,0,1.7614091177,0.8772453875,-1.0089727647 O,0,3.4441016491,0.0000000145,0.933811685 O,0,-0.9998669302,-0.0000000207,2.1636406016 H,0,-0.5553824061,-0.8772453842,-0.3678212483 H,0,-0.5553824181,0.8772453691,-0.3678212413 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5159 calculate D2E/DX2 analytically ! ! R2 R(1,16) 1.5193 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.0909 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.0909 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4172 calculate D2E/DX2 analytically ! ! R6 R(2,20) 1.2053 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4457 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.4172 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4016 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.4016 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3896 calculate D2E/DX2 analytically ! ! R12 R(5,14) 1.0752 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3883 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0835 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3883 calculate D2E/DX2 analytically ! ! R16 R(7,12) 1.0833 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.3896 calculate D2E/DX2 analytically ! ! R18 R(8,11) 1.0835 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.0752 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.5159 calculate D2E/DX2 analytically ! ! R21 R(15,19) 1.2053 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.0909 calculate D2E/DX2 analytically ! ! R23 R(16,18) 1.0909 calculate D2E/DX2 analytically ! ! A1 A(2,1,16) 105.4589 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 108.1099 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 108.1099 calculate D2E/DX2 analytically ! ! A4 A(16,1,21) 113.92 calculate D2E/DX2 analytically ! ! A5 A(16,1,22) 113.92 calculate D2E/DX2 analytically ! ! A6 A(21,1,22) 107.0603 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.341 calculate D2E/DX2 analytically ! ! A8 A(1,2,20) 124.1366 calculate D2E/DX2 analytically ! ! A9 A(3,2,20) 126.5224 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 124.7999 calculate D2E/DX2 analytically ! ! A11 A(2,3,15) 110.4002 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 124.7999 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.5923 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 120.5923 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 118.8155 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.1093 calculate D2E/DX2 analytically ! ! A17 A(4,5,14) 120.2802 calculate D2E/DX2 analytically ! ! A18 A(6,5,14) 119.6105 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 121.0972 calculate D2E/DX2 analytically ! ! A20 A(5,6,13) 118.6681 calculate D2E/DX2 analytically ! ! A21 A(7,6,13) 120.2347 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 118.7716 calculate D2E/DX2 analytically ! ! A23 A(6,7,12) 120.6142 calculate D2E/DX2 analytically ! ! A24 A(8,7,12) 120.6142 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 121.0972 calculate D2E/DX2 analytically ! ! A26 A(7,8,11) 120.2347 calculate D2E/DX2 analytically ! ! A27 A(9,8,11) 118.6681 calculate D2E/DX2 analytically ! ! A28 A(4,9,8) 120.1093 calculate D2E/DX2 analytically ! ! A29 A(4,9,10) 120.2802 calculate D2E/DX2 analytically ! ! A30 A(8,9,10) 119.6105 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 109.341 calculate D2E/DX2 analytically ! ! A32 A(3,15,19) 126.5224 calculate D2E/DX2 analytically ! ! A33 A(16,15,19) 124.1366 calculate D2E/DX2 analytically ! ! A34 A(1,16,15) 105.4589 calculate D2E/DX2 analytically ! ! A35 A(1,16,17) 113.92 calculate D2E/DX2 analytically ! ! A36 A(1,16,18) 113.92 calculate D2E/DX2 analytically ! ! A37 A(15,16,17) 108.1099 calculate D2E/DX2 analytically ! ! A38 A(15,16,18) 108.1099 calculate D2E/DX2 analytically ! ! A39 A(17,16,18) 107.0603 calculate D2E/DX2 analytically ! ! D1 D(16,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(16,1,2,20) 180.0 calculate D2E/DX2 analytically ! ! D3 D(21,1,2,3) 122.2118 calculate D2E/DX2 analytically ! ! D4 D(21,1,2,20) -57.7882 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,3) -122.2118 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,20) 57.7882 calculate D2E/DX2 analytically ! ! D7 D(2,1,16,15) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,16,17) 118.3905 calculate D2E/DX2 analytically ! ! D9 D(2,1,16,18) -118.3905 calculate D2E/DX2 analytically ! ! D10 D(21,1,16,15) -118.3905 calculate D2E/DX2 analytically ! ! D11 D(21,1,16,17) 0.0 calculate D2E/DX2 analytically ! ! D12 D(21,1,16,18) 123.2191 calculate D2E/DX2 analytically ! ! D13 D(22,1,16,15) 118.3905 calculate D2E/DX2 analytically ! ! D14 D(22,1,16,17) -123.2191 calculate D2E/DX2 analytically ! ! D15 D(22,1,16,18) 0.0 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,15) 0.0 calculate D2E/DX2 analytically ! ! D18 D(20,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D19 D(20,2,3,15) 180.0 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,9) 0.0 calculate D2E/DX2 analytically ! ! D22 D(15,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(15,3,4,9) 180.0 calculate D2E/DX2 analytically ! ! D24 D(2,3,15,16) 0.0 calculate D2E/DX2 analytically ! ! D25 D(2,3,15,19) 180.0 calculate D2E/DX2 analytically ! ! D26 D(4,3,15,16) 180.0 calculate D2E/DX2 analytically ! ! D27 D(4,3,15,19) 0.0 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,14) 0.0 calculate D2E/DX2 analytically ! ! D30 D(9,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D31 D(9,4,5,14) 180.0 calculate D2E/DX2 analytically ! ! D32 D(3,4,9,8) 180.0 calculate D2E/DX2 analytically ! ! D33 D(3,4,9,10) 0.0 calculate D2E/DX2 analytically ! ! D34 D(5,4,9,8) 0.0 calculate D2E/DX2 analytically ! ! D35 D(5,4,9,10) 180.0 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,13) 180.0 calculate D2E/DX2 analytically ! ! D38 D(14,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D39 D(14,5,6,13) 0.0 calculate D2E/DX2 analytically ! ! D40 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D41 D(5,6,7,12) 180.0 calculate D2E/DX2 analytically ! ! D42 D(13,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D43 D(13,6,7,12) 0.0 calculate D2E/DX2 analytically ! ! D44 D(6,7,8,9) 0.0 calculate D2E/DX2 analytically ! ! D45 D(6,7,8,11) 180.0 calculate D2E/DX2 analytically ! ! D46 D(12,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D47 D(12,7,8,11) 0.0 calculate D2E/DX2 analytically ! ! D48 D(7,8,9,4) 0.0 calculate D2E/DX2 analytically ! ! D49 D(7,8,9,10) 180.0 calculate D2E/DX2 analytically ! ! D50 D(11,8,9,4) 180.0 calculate D2E/DX2 analytically ! ! D51 D(11,8,9,10) 0.0 calculate D2E/DX2 analytically ! ! D52 D(3,15,16,1) 0.0 calculate D2E/DX2 analytically ! ! D53 D(3,15,16,17) -122.2118 calculate D2E/DX2 analytically ! ! D54 D(3,15,16,18) 122.2118 calculate D2E/DX2 analytically ! ! D55 D(19,15,16,1) 180.0 calculate D2E/DX2 analytically ! ! D56 D(19,15,16,17) 57.7882 calculate D2E/DX2 analytically ! ! D57 D(19,15,16,18) -57.7882 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 -0.002639 -0.000000 -0.028831 2 6 0 -0.002373 -0.000000 1.487102 3 7 0 1.334886 -0.000000 1.956214 4 6 0 1.720466 -0.000000 3.349503 5 6 0 3.073482 0.000000 3.715165 6 6 0 3.432798 -0.000000 5.057462 7 6 0 2.469879 -0.000000 6.057495 8 6 0 1.129834 -0.000000 5.694787 9 6 0 0.747941 -0.000000 4.358738 10 1 0 -0.296837 -0.000000 4.104848 11 1 0 0.358588 -0.000000 6.455870 12 1 0 2.758805 -0.000000 7.101525 13 1 0 4.485594 0.000000 5.313758 14 1 0 3.839087 0.000000 2.960268 15 6 0 2.240712 0.000000 0.866348 16 6 0 1.461585 0.000000 -0.434042 17 1 0 1.761409 -0.877245 -1.008973 18 1 0 1.761409 0.877245 -1.008973 19 8 0 3.444102 0.000000 0.933812 20 8 0 -0.999867 -0.000000 2.163641 21 1 0 -0.555382 -0.877245 -0.367821 22 1 0 -0.555382 0.877245 -0.367821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515932 0.000000 3 N 2.393611 1.417155 0.000000 4 C 3.792391 2.537068 1.445658 0.000000 5 C 4.845619 3.798046 2.473181 1.401556 0.000000 6 C 6.137801 4.954581 3.744192 2.418513 1.389557 7 C 6.569376 5.196203 4.255433 2.809776 2.418852 8 C 5.834577 4.357351 3.744192 2.418513 2.774287 9 C 4.451307 2.968041 2.473181 1.401556 2.412949 10 H 4.144135 2.634256 2.697990 2.154080 3.392772 11 H 6.494754 4.981863 4.604353 3.391788 3.857734 12 H 7.646407 6.256665 5.338704 3.893047 3.400948 13 H 6.977642 5.897894 4.604353 3.391788 2.132970 14 H 4.867604 4.114248 2.697990 2.154080 1.075185 15 C 2.415361 2.327395 1.417155 2.537068 2.968041 16 C 1.519259 2.415361 2.393611 3.792391 4.451307 17 H 2.200478 3.179760 3.121508 4.446071 4.980821 18 H 2.200478 3.179760 3.121508 4.446071 4.980821 19 O 3.578645 3.490604 2.343949 2.967572 2.805938 20 O 2.408608 1.205279 2.343949 2.967572 4.358830 21 H 1.090871 2.125116 3.121508 4.446071 5.532540 22 H 1.090871 2.125116 3.121508 4.446071 5.532540 6 7 8 9 10 6 C 0.000000 7 C 1.388265 0.000000 8 C 2.389525 1.388265 0.000000 9 C 2.774287 2.418852 1.389557 0.000000 10 H 3.849370 3.386377 2.136187 1.075185 0.000000 11 H 3.377323 2.148547 1.083544 2.132970 2.440673 12 H 2.152315 1.083271 2.152315 3.400948 4.279838 13 H 1.083544 2.148547 3.377323 3.857734 4.932860 14 H 2.136187 3.386377 3.849370 3.392772 4.291379 15 C 4.357351 5.196203 4.954581 3.798046 4.114248 16 C 5.834577 6.569376 6.137801 4.845619 4.867604 17 H 6.353325 7.155869 6.790349 5.532540 5.581855 18 H 6.353325 7.155869 6.790349 5.532540 5.581855 19 O 4.123666 5.215481 5.293649 4.358830 4.904090 20 O 5.293649 5.215481 4.123666 2.805938 2.064592 21 H 6.790349 7.155869 6.353325 4.980821 4.565214 22 H 6.790349 7.155869 6.353325 4.980821 4.565214 11 12 13 14 15 11 H 0.000000 12 H 2.485540 0.000000 13 H 4.282126 2.485540 0.000000 14 H 4.932860 4.279838 2.440673 0.000000 15 C 5.897894 6.256665 4.981863 2.634256 0.000000 16 C 6.977642 7.646407 6.494754 4.144135 1.515932 17 H 7.646002 8.218548 6.940293 4.565214 2.125116 18 H 7.646002 8.218548 6.940293 4.565214 2.125116 19 O 6.325624 6.205668 4.502070 2.064592 1.205279 20 O 4.502070 6.205668 6.325624 4.904090 3.490604 21 H 6.940293 8.218548 7.646002 5.581855 3.179760 22 H 6.940293 8.218548 7.646002 5.581855 3.179760 16 17 18 19 20 16 C 0.000000 17 H 1.090871 0.000000 18 H 1.090871 1.754491 0.000000 19 O 2.408608 2.715773 2.715773 0.000000 20 O 3.578645 4.296473 4.296473 4.611002 0.000000 21 H 2.200478 2.403872 2.976044 4.296473 2.715773 22 H 2.200478 2.976044 2.403872 4.296473 2.715773 21 22 21 H 0.000000 22 H 1.754491 0.000000 Stoichiometry C10H9NO2 Framework group C2V[C2(HCCN),SGV(C8H4O2),X(H4)] Deg. of freedom 20 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.759630 2.973929 2 6 0 0.000000 1.163697 1.512840 3 7 0 0.000000 0.000000 0.704053 4 6 0 -0.000000 -0.000000 -0.741605 5 6 0 -0.000000 -1.206475 -1.454892 6 6 0 -0.000000 -1.194762 -2.844400 7 6 0 -0.000000 -0.000000 -3.551381 8 6 0 0.000000 1.194762 -2.844400 9 6 0 0.000000 1.206475 -1.454892 10 1 0 0.000000 2.145690 -0.931540 11 1 0 0.000000 2.141063 -3.372209 12 1 0 -0.000000 -0.000000 -4.634652 13 1 0 -0.000000 -2.141063 -3.372209 14 1 0 -0.000000 -2.145690 -0.931540 15 6 0 -0.000000 -1.163697 1.512840 16 6 0 -0.000000 -0.759630 2.973929 17 1 0 0.877245 -1.201936 3.448065 18 1 0 -0.877245 -1.201936 3.448065 19 8 0 -0.000000 -2.305501 1.126857 20 8 0 0.000000 2.305501 1.126857 21 1 0 0.877245 1.201936 3.448065 22 1 0 -0.877245 1.201936 3.448065 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6144992 0.6200788 0.4504894 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 170 symmetry adapted cartesian basis functions of A1 symmetry. There are 54 symmetry adapted cartesian basis functions of A2 symmetry. There are 67 symmetry adapted cartesian basis functions of B1 symmetry. There are 140 symmetry adapted cartesian basis functions of B2 symmetry. There are 154 symmetry adapted basis functions of A1 symmetry. There are 54 symmetry adapted basis functions of A2 symmetry. There are 67 symmetry adapted basis functions of B1 symmetry. There are 130 symmetry adapted basis functions of B2 symmetry. 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.3776581443 Hartrees. NAtoms= 22 NActive= 22 NUniq= 12 SFac= 3.36D+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= 405 RedAO= T EigKep= 1.11D-06 NBF= 154 54 67 130 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 154 54 67 130 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122275/Gau-1320833.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (B1) Virtual (A2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B1) (B2) (B1) (A1) (B2) (A1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (B2) (A1) (B2) (A1) (A1) (B1) (A2) (A1) (B1) (B2) (B2) (A2) (B1) (B2) (B1) (A1) (B2) (A2) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (A2) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (B2) (B1) (B1) (A1) (A2) (B2) (A2) (A1) (A1) (B1) (A2) (A1) (B1) (B2) (B2) (A2) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (B1) (A1) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B2) (A2) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A2) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (B2) (A2) (B1) (B2) (A1) (B1) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (A1) (A2) (B1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (B2) (B1) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -591.888825629 A.U. after 1 cycles NFock= 1 Conv=0.44D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 405 NBasis= 405 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 405 NOA= 46 NOB= 46 NVA= 359 NVB= 359 **** Warning!!: The largest alpha MO coefficient is 0.21716510D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. 39 vectors produced by pass 0 Test12= 4.23D-14 2.56D-09 XBig12= 1.76D+02 8.92D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 4.23D-14 2.56D-09 XBig12= 6.24D+01 2.02D+00. 39 vectors produced by pass 2 Test12= 4.23D-14 2.56D-09 XBig12= 2.24D+00 2.14D-01. 39 vectors produced by pass 3 Test12= 4.23D-14 2.56D-09 XBig12= 3.47D-02 2.63D-02. 39 vectors produced by pass 4 Test12= 4.23D-14 2.56D-09 XBig12= 3.34D-04 2.18D-03. 39 vectors produced by pass 5 Test12= 4.23D-14 2.56D-09 XBig12= 1.39D-06 1.35D-04. 30 vectors produced by pass 6 Test12= 4.23D-14 2.56D-09 XBig12= 3.60D-09 5.56D-06. 8 vectors produced by pass 7 Test12= 4.23D-14 2.56D-09 XBig12= 6.90D-12 2.97D-07. 2 vectors produced by pass 8 Test12= 4.23D-14 2.56D-09 XBig12= 1.65D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 274 with 39 vectors. Isotropic polarizability for W= 0.000000 128.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (B1) Virtual (A2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B1) (B2) (B1) (A1) (B2) (A1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (B2) (A1) (B2) (A1) (A1) (B1) (A2) (A1) (B1) (B2) (B2) (A2) (B1) (B2) (B1) (A1) (B2) (A2) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (A2) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (B2) (B1) (B1) (A1) (A2) (B2) (A2) (A1) (A1) (B1) (A2) (A1) (B1) (B2) (B2) (A2) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (B1) (A1) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B2) (A2) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A2) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (B2) (A2) (B1) (B2) (A1) (B1) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (A1) (A2) (B1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (B2) (B1) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.12867 -19.12866 -14.39636 -10.30844 -10.30841 Alpha occ. eigenvalues -- -10.23469 -10.20687 -10.20662 -10.17872 -10.17861 Alpha occ. eigenvalues -- -10.17732 -10.17638 -10.17637 -1.09008 -1.07351 Alpha occ. eigenvalues -- -0.97852 -0.87116 -0.82923 -0.75642 -0.75426 Alpha occ. eigenvalues -- -0.71006 -0.64775 -0.64761 -0.60070 -0.57427 Alpha occ. eigenvalues -- -0.52373 -0.51136 -0.50941 -0.48481 -0.46896 Alpha occ. eigenvalues -- -0.45460 -0.44576 -0.44069 -0.44054 -0.43334 Alpha occ. eigenvalues -- -0.42905 -0.42329 -0.38084 -0.37702 -0.36627 Alpha occ. eigenvalues -- -0.35826 -0.32914 -0.29704 -0.27576 -0.26232 Alpha occ. eigenvalues -- -0.24910 Alpha virt. eigenvalues -- -0.03915 -0.03880 -0.01847 -0.00717 0.00837 Alpha virt. eigenvalues -- 0.01629 0.02338 0.02492 0.03248 0.03400 Alpha virt. eigenvalues -- 0.04447 0.05658 0.05747 0.06109 0.06777 Alpha virt. eigenvalues -- 0.07387 0.08629 0.08645 0.09072 0.09193 Alpha virt. eigenvalues -- 0.10896 0.10907 0.12931 0.12961 0.13077 Alpha virt. eigenvalues -- 0.13560 0.13870 0.13991 0.14303 0.15175 Alpha virt. eigenvalues -- 0.16009 0.16444 0.16455 0.17176 0.17784 Alpha virt. eigenvalues -- 0.18279 0.18591 0.19103 0.19395 0.20340 Alpha virt. eigenvalues -- 0.20557 0.20705 0.21269 0.21314 0.22294 Alpha virt. eigenvalues -- 0.22999 0.23618 0.23902 0.24137 0.24644 Alpha virt. eigenvalues -- 0.25071 0.25527 0.25733 0.25913 0.27750 Alpha virt. eigenvalues -- 0.27864 0.28392 0.28439 0.28960 0.29130 Alpha virt. eigenvalues -- 0.29832 0.30631 0.30863 0.30945 0.31665 Alpha virt. eigenvalues -- 0.32925 0.33072 0.33102 0.35539 0.36191 Alpha virt. eigenvalues -- 0.37118 0.37869 0.39331 0.39362 0.41507 Alpha virt. eigenvalues -- 0.43319 0.46973 0.47568 0.48057 0.48353 Alpha virt. eigenvalues -- 0.49467 0.50367 0.50610 0.52160 0.52163 Alpha virt. eigenvalues -- 0.52617 0.52879 0.53014 0.53915 0.54150 Alpha virt. eigenvalues -- 0.54189 0.54978 0.56050 0.57570 0.57619 Alpha virt. eigenvalues -- 0.58647 0.60661 0.62057 0.63258 0.63595 Alpha virt. eigenvalues -- 0.64092 0.64241 0.64615 0.64778 0.66309 Alpha virt. eigenvalues -- 0.67567 0.68231 0.68732 0.69613 0.70991 Alpha virt. eigenvalues -- 0.71305 0.72027 0.73116 0.74018 0.74866 Alpha virt. eigenvalues -- 0.76414 0.76885 0.77809 0.78052 0.79401 Alpha virt. eigenvalues -- 0.80094 0.81559 0.81918 0.83489 0.84135 Alpha virt. eigenvalues -- 0.85346 0.85437 0.85598 0.85629 0.87814 Alpha virt. eigenvalues -- 0.89058 0.90111 0.90115 0.93418 0.95684 Alpha virt. eigenvalues -- 0.96152 0.96833 1.00627 1.01266 1.03753 Alpha virt. eigenvalues -- 1.05255 1.06050 1.06113 1.10812 1.11480 Alpha virt. eigenvalues -- 1.12052 1.12372 1.12620 1.15072 1.15473 Alpha virt. eigenvalues -- 1.15993 1.16387 1.18861 1.19419 1.20466 Alpha virt. eigenvalues -- 1.20659 1.22384 1.23176 1.24876 1.25903 Alpha virt. eigenvalues -- 1.27016 1.27430 1.27974 1.30014 1.30556 Alpha virt. eigenvalues -- 1.31037 1.34573 1.35059 1.38043 1.38969 Alpha virt. eigenvalues -- 1.39199 1.41400 1.43639 1.44745 1.46168 Alpha virt. eigenvalues -- 1.48029 1.48502 1.49395 1.52730 1.53199 Alpha virt. eigenvalues -- 1.55195 1.57742 1.57875 1.59174 1.59387 Alpha virt. eigenvalues -- 1.62881 1.63686 1.65099 1.68736 1.69203 Alpha virt. eigenvalues -- 1.71140 1.73717 1.75440 1.76354 1.79306 Alpha virt. eigenvalues -- 1.80690 1.82749 1.83764 1.85897 1.89683 Alpha virt. eigenvalues -- 1.92529 1.93605 1.97410 2.00317 2.00320 Alpha virt. eigenvalues -- 2.02895 2.04936 2.06499 2.07261 2.12479 Alpha virt. eigenvalues -- 2.16548 2.19261 2.22992 2.26592 2.27597 Alpha virt. eigenvalues -- 2.31073 2.31599 2.36286 2.36750 2.37363 Alpha virt. eigenvalues -- 2.38488 2.50847 2.51006 2.52786 2.54593 Alpha virt. eigenvalues -- 2.61009 2.63265 2.63828 2.66371 2.66594 Alpha virt. eigenvalues -- 2.67092 2.71541 2.74743 2.75303 2.75535 Alpha virt. eigenvalues -- 2.78678 2.80245 2.80825 2.83358 2.83816 Alpha virt. eigenvalues -- 2.84213 2.84801 2.84833 2.86343 2.89112 Alpha virt. eigenvalues -- 2.90563 2.95466 2.96439 2.99238 3.07601 Alpha virt. eigenvalues -- 3.08473 3.10433 3.11225 3.13842 3.14199 Alpha virt. eigenvalues -- 3.16779 3.18756 3.23400 3.23919 3.28027 Alpha virt. eigenvalues -- 3.29226 3.29549 3.29825 3.30032 3.31857 Alpha virt. eigenvalues -- 3.32235 3.32890 3.34727 3.35951 3.39044 Alpha virt. eigenvalues -- 3.39253 3.40813 3.43656 3.43926 3.47047 Alpha virt. eigenvalues -- 3.47048 3.47866 3.51200 3.53000 3.55160 Alpha virt. eigenvalues -- 3.56349 3.56515 3.57555 3.58378 3.58928 Alpha virt. eigenvalues -- 3.59178 3.60793 3.62142 3.65151 3.66119 Alpha virt. eigenvalues -- 3.66905 3.67074 3.67606 3.71595 3.74740 Alpha virt. eigenvalues -- 3.75718 3.78853 3.79966 3.81096 3.81187 Alpha virt. eigenvalues -- 3.84415 3.88589 3.90872 3.92838 3.93909 Alpha virt. eigenvalues -- 3.95804 3.96651 3.96780 3.99691 4.12261 Alpha virt. eigenvalues -- 4.13484 4.18246 4.20981 4.27412 4.32116 Alpha virt. eigenvalues -- 4.39828 4.43020 4.55427 4.62466 4.62562 Alpha virt. eigenvalues -- 4.78954 4.83308 5.03066 5.06900 5.06954 Alpha virt. eigenvalues -- 5.08343 5.10936 5.15078 5.26579 5.29266 Alpha virt. eigenvalues -- 5.36063 5.40148 5.83231 5.84098 6.06639 Alpha virt. eigenvalues -- 6.26292 6.79684 6.82296 6.91471 6.91797 Alpha virt. eigenvalues -- 7.03771 7.07073 7.25269 7.25628 7.29516 Alpha virt. eigenvalues -- 7.29604 23.69103 23.91123 23.95827 24.00784 Alpha virt. eigenvalues -- 24.01292 24.10011 24.10968 24.11337 24.14918 Alpha virt. eigenvalues -- 24.27948 35.66448 50.01078 50.08120 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.375787 -1.857076 -0.030102 -0.310022 -0.145928 0.009735 2 C -1.857076 6.297097 0.376204 -0.044215 -0.026981 0.020055 3 N -0.030102 0.376204 6.503853 -0.265674 0.019251 0.025859 4 C -0.310022 -0.044215 -0.265674 11.586709 -1.622989 -0.171468 5 C -0.145928 -0.026981 0.019251 -1.622989 12.878308 -1.050841 6 C 0.009735 0.020055 0.025859 -0.171468 -1.050841 8.527559 7 C 0.007649 0.004666 0.001198 -1.131919 0.818302 -0.176431 8 C 0.008224 -0.033165 0.025859 -0.171468 -2.241505 1.062657 9 C 0.218979 -0.067818 0.019251 -1.622989 -3.165231 -2.241505 10 H 0.005600 0.011228 0.000553 -0.110245 -0.006367 0.000405 11 H 0.000170 0.002434 -0.000034 0.019823 -0.006197 0.020985 12 H -0.000021 -0.000006 0.000559 0.000558 0.015459 -0.059167 13 H 0.000119 0.000099 -0.000034 0.019823 -0.066695 0.437491 14 H -0.001449 0.000651 0.000553 -0.110245 0.495330 -0.071850 15 C 1.591594 -1.058716 0.376204 -0.044215 -0.067818 -0.033165 16 C -2.271981 1.591594 -0.030102 -0.310022 0.218979 0.008224 17 H -0.038135 0.002661 0.002439 -0.004383 0.004942 0.000404 18 H -0.038135 0.002661 0.002439 -0.004383 0.004942 0.000404 19 O -0.008319 0.001172 0.068187 -0.426826 0.274655 0.119233 20 O -0.015911 0.413190 0.068187 -0.426826 -0.105207 0.002028 21 H 0.445007 -0.061373 0.002439 -0.004383 -0.002673 -0.000260 22 H 0.445007 -0.061373 0.002439 -0.004383 -0.002673 -0.000260 7 8 9 10 11 12 1 C 0.007649 0.008224 0.218979 0.005600 0.000170 -0.000021 2 C 0.004666 -0.033165 -0.067818 0.011228 0.002434 -0.000006 3 N 0.001198 0.025859 0.019251 0.000553 -0.000034 0.000559 4 C -1.131919 -0.171468 -1.622989 -0.110245 0.019823 0.000558 5 C 0.818302 -2.241505 -3.165231 -0.006367 -0.006197 0.015459 6 C -0.176431 1.062657 -2.241505 0.000405 0.020985 -0.059167 7 C 5.601660 -0.176431 0.818302 0.025345 -0.072177 0.424241 8 C -0.176431 8.527559 -1.050841 -0.071850 0.437491 -0.059167 9 C 0.818302 -1.050841 12.878308 0.495330 -0.066695 0.015459 10 H 0.025345 -0.071850 0.495330 0.517517 -0.005546 -0.000355 11 H -0.072177 0.437491 -0.066695 -0.005546 0.588791 -0.005550 12 H 0.424241 -0.059167 0.015459 -0.000355 -0.005550 0.588091 13 H -0.072177 0.020985 -0.006197 0.000095 -0.000462 -0.005550 14 H 0.025345 0.000405 -0.006367 -0.000355 0.000095 -0.000355 15 C 0.004666 0.020055 -0.026981 0.000651 0.000099 -0.000006 16 C 0.007649 0.009735 -0.145928 -0.001449 0.000119 -0.000021 17 H 0.000045 -0.000260 -0.002673 -0.000005 0.000000 -0.000000 18 H 0.000045 -0.000260 -0.002673 -0.000005 0.000000 -0.000000 19 O 0.004893 0.002028 -0.105207 0.000028 -0.000007 0.000013 20 O 0.004893 0.119233 0.274655 -0.011066 0.000031 0.000013 21 H 0.000045 0.000404 0.004942 0.000003 -0.000000 -0.000000 22 H 0.000045 0.000404 0.004942 0.000003 -0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000119 -0.001449 1.591594 -2.271981 -0.038135 -0.038135 2 C 0.000099 0.000651 -1.058716 1.591594 0.002661 0.002661 3 N -0.000034 0.000553 0.376204 -0.030102 0.002439 0.002439 4 C 0.019823 -0.110245 -0.044215 -0.310022 -0.004383 -0.004383 5 C -0.066695 0.495330 -0.067818 0.218979 0.004942 0.004942 6 C 0.437491 -0.071850 -0.033165 0.008224 0.000404 0.000404 7 C -0.072177 0.025345 0.004666 0.007649 0.000045 0.000045 8 C 0.020985 0.000405 0.020055 0.009735 -0.000260 -0.000260 9 C -0.006197 -0.006367 -0.026981 -0.145928 -0.002673 -0.002673 10 H 0.000095 -0.000355 0.000651 -0.001449 -0.000005 -0.000005 11 H -0.000462 0.000095 0.000099 0.000119 0.000000 0.000000 12 H -0.005550 -0.000355 -0.000006 -0.000021 -0.000000 -0.000000 13 H 0.588791 -0.005546 0.002434 0.000170 -0.000000 -0.000000 14 H -0.005546 0.517517 0.011228 0.005600 0.000003 0.000003 15 C 0.002434 0.011228 6.297097 -1.857076 -0.061373 -0.061373 16 C 0.000170 0.005600 -1.857076 8.375787 0.445007 0.445007 17 H -0.000000 0.000003 -0.061373 0.445007 0.549858 -0.034260 18 H -0.000000 0.000003 -0.061373 0.445007 -0.034260 0.549858 19 O 0.000031 -0.011066 0.413190 -0.015911 0.001335 0.001335 20 O -0.000007 0.000028 0.001172 -0.008319 -0.000025 -0.000025 21 H 0.000000 -0.000005 0.002661 -0.038135 -0.010874 0.004108 22 H 0.000000 -0.000005 0.002661 -0.038135 0.004108 -0.010874 19 20 21 22 1 C -0.008319 -0.015911 0.445007 0.445007 2 C 0.001172 0.413190 -0.061373 -0.061373 3 N 0.068187 0.068187 0.002439 0.002439 4 C -0.426826 -0.426826 -0.004383 -0.004383 5 C 0.274655 -0.105207 -0.002673 -0.002673 6 C 0.119233 0.002028 -0.000260 -0.000260 7 C 0.004893 0.004893 0.000045 0.000045 8 C 0.002028 0.119233 0.000404 0.000404 9 C -0.105207 0.274655 0.004942 0.004942 10 H 0.000028 -0.011066 0.000003 0.000003 11 H -0.000007 0.000031 -0.000000 -0.000000 12 H 0.000013 0.000013 -0.000000 -0.000000 13 H 0.000031 -0.000007 0.000000 0.000000 14 H -0.011066 0.000028 -0.000005 -0.000005 15 C 0.413190 0.001172 0.002661 0.002661 16 C -0.015911 -0.008319 -0.038135 -0.038135 17 H 0.001335 -0.000025 -0.010874 0.004108 18 H 0.001335 -0.000025 0.004108 -0.010874 19 O 8.125075 0.000837 -0.000025 -0.000025 20 O 0.000837 8.125075 0.001335 0.001335 21 H -0.000025 0.001335 0.549858 -0.034260 22 H -0.000025 0.001335 -0.034260 0.549858 Mulliken charges: 1 1 C -0.390791 2 C 0.487010 3 N -0.169531 4 C 1.159739 5 C -0.219062 6 C -0.430092 7 C -0.119851 8 C -0.430092 9 C -0.219062 10 H 0.150483 11 H 0.086629 12 H 0.085806 13 H 0.086629 14 H 0.150483 15 C 0.487010 16 C -0.390791 17 H 0.141184 18 H 0.141184 19 O -0.444628 20 O -0.444628 21 H 0.141184 22 H 0.141184 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.108422 2 C 0.487010 3 N -0.169531 4 C 1.159739 5 C -0.068578 6 C -0.343463 7 C -0.034046 8 C -0.343463 9 C -0.068578 15 C 0.487010 16 C -0.108422 19 O -0.444628 20 O -0.444628 APT charges: 1 1 C -0.042711 2 C 1.078990 3 N -0.974899 4 C 0.365800 5 C -0.139350 6 C -0.006107 7 C -0.058636 8 C -0.006107 9 C -0.139350 10 H 0.133689 11 H 0.028582 12 H 0.033937 13 H 0.028582 14 H 0.133689 15 C 1.078990 16 C -0.042711 17 H 0.015794 18 H 0.015794 19 O -0.767781 20 O -0.767781 21 H 0.015794 22 H 0.015794 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011123 2 C 1.078990 3 N -0.974899 4 C 0.365800 5 C -0.005661 6 C 0.022475 7 C -0.024699 8 C 0.022475 9 C -0.005661 15 C 1.078990 16 C -0.011123 19 O -0.767781 20 O -0.767781 Electronic spatial extent (au): = 2387.2417 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.6811 Tot= 1.6811 Quadrupole moment (field-independent basis, Debye-Ang): XX= -76.2740 YY= -86.1544 ZZ= -58.9359 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4859 YY= -12.3663 ZZ= 14.8522 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 26.8072 XYY= -0.0000 XXY= 0.0000 XXZ= 20.0847 XZZ= 0.0000 YZZ= -0.0000 YYZ= -20.6522 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.5191 YYYY= -929.4078 ZZZZ= -2060.0457 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -158.4454 XXZZ= -409.2650 YYZZ= -504.6053 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 7.533776581443D+02 E-N=-2.886859991725D+03 KE= 5.895422621689D+02 Symmetry A1 KE= 3.421777748460D+02 Symmetry A2 KE= 8.192186805973D+00 Symmetry B1 KE= 1.328445098494D+01 Symmetry B2 KE= 2.258878495321D+02 Exact polarizability: 74.149 0.000 138.226 0.000 -0.000 172.994 Approx polarizability: 119.739 0.000 242.964 0.000 -0.000 234.745 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 --- -68.6463 -0.0012 -0.0005 -0.0002 1.4583 3.4149 Low frequencies --- 5.7947 57.8632 58.9758 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 88.8168429 16.4673570 13.9504941 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 A2 A2 B1 Frequencies -- -68.6463 57.8603 58.9757 Red. masses -- 4.7313 1.7749 4.6756 Frc consts -- 0.0131 0.0035 0.0096 IR Inten -- 0.0000 0.0000 10.4258 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 -0.00 0.17 -0.00 -0.00 -0.25 -0.00 0.00 2 6 0.09 -0.00 0.00 0.01 -0.00 0.00 0.05 -0.00 0.00 3 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.06 0.00 -0.00 4 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.06 0.00 -0.00 5 6 0.24 0.00 -0.00 0.02 -0.00 -0.00 0.02 0.00 0.00 6 6 0.23 0.00 -0.00 0.02 -0.00 0.00 -0.08 -0.00 0.00 7 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.14 -0.00 -0.00 8 6 -0.23 -0.00 -0.00 -0.02 0.00 0.00 -0.08 -0.00 -0.00 9 6 -0.24 -0.00 -0.00 -0.02 0.00 -0.00 0.02 0.00 -0.00 10 1 -0.42 -0.00 -0.00 -0.04 -0.00 0.00 0.06 0.00 -0.00 11 1 -0.41 -0.00 0.00 -0.03 -0.00 -0.00 -0.12 -0.00 -0.00 12 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.22 -0.00 -0.00 13 1 0.41 0.00 0.00 0.03 0.00 -0.00 -0.12 -0.00 0.00 14 1 0.42 0.00 -0.00 0.04 0.00 -0.00 0.06 0.00 0.00 15 6 -0.09 0.00 0.00 -0.01 0.00 0.00 0.05 -0.00 0.00 16 6 -0.02 0.00 0.00 -0.17 0.00 0.00 -0.25 -0.00 0.00 17 1 -0.02 -0.02 -0.04 -0.38 -0.23 0.18 -0.35 -0.00 0.19 18 1 -0.02 0.02 0.04 -0.38 0.23 -0.18 -0.35 0.00 -0.19 19 8 -0.19 0.00 0.00 0.06 0.00 -0.00 0.25 -0.00 -0.00 20 8 0.19 -0.00 0.00 -0.06 -0.00 -0.00 0.25 -0.00 0.00 21 1 0.02 -0.02 0.04 0.38 -0.23 -0.18 -0.35 0.00 0.19 22 1 0.02 0.02 -0.04 0.38 0.23 0.18 -0.35 -0.00 -0.19 4 5 6 B1 B2 B1 Frequencies -- 134.0949 215.0970 299.7358 Red. masses -- 6.0334 5.7827 5.1737 Frc consts -- 0.0639 0.1576 0.2739 IR Inten -- 1.5721 2.1675 0.6905 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.00 0.00 -0.00 0.12 -0.09 -0.05 -0.00 0.00 2 6 0.00 -0.00 0.00 -0.00 -0.07 -0.12 0.14 0.00 -0.00 3 7 0.26 0.00 0.00 0.00 -0.14 0.00 0.40 0.00 -0.00 4 6 0.27 0.00 0.00 0.00 -0.13 0.00 -0.01 -0.00 0.00 5 6 0.23 0.00 0.00 0.00 -0.06 -0.11 -0.20 -0.00 -0.00 6 6 -0.06 -0.00 0.00 -0.00 0.13 -0.13 -0.06 -0.00 -0.00 7 6 -0.27 -0.00 0.00 -0.00 0.21 0.00 0.21 0.00 0.00 8 6 -0.06 -0.00 -0.00 -0.00 0.13 0.13 -0.06 -0.00 0.00 9 6 0.23 0.00 -0.00 0.00 -0.06 0.11 -0.20 -0.00 0.00 10 1 0.33 0.00 -0.00 0.00 -0.11 0.20 -0.29 -0.00 0.00 11 1 -0.15 -0.00 -0.00 -0.00 0.20 0.25 -0.08 0.00 0.00 12 1 -0.55 -0.00 0.00 -0.00 0.32 0.00 0.50 0.00 0.00 13 1 -0.15 -0.00 0.00 -0.00 0.20 -0.25 -0.08 0.00 -0.00 14 1 0.33 0.00 0.00 0.00 -0.11 -0.20 -0.29 -0.00 -0.00 15 6 0.00 -0.00 -0.00 -0.00 -0.07 0.12 0.14 0.00 0.00 16 6 -0.04 -0.00 -0.00 -0.00 0.12 0.09 -0.05 -0.00 -0.00 17 1 -0.05 0.00 0.03 -0.00 0.18 0.14 -0.16 -0.02 0.18 18 1 -0.05 -0.00 -0.03 0.00 0.18 0.14 -0.16 0.02 -0.18 19 8 -0.20 0.00 -0.00 -0.00 -0.10 0.23 -0.09 0.00 -0.00 20 8 -0.20 0.00 0.00 -0.00 -0.10 -0.23 -0.09 0.00 0.00 21 1 -0.05 -0.00 0.03 0.00 0.18 -0.14 -0.16 0.02 0.18 22 1 -0.05 0.00 -0.03 -0.00 0.18 -0.14 -0.16 -0.02 -0.18 7 8 9 B2 A1 A2 Frequencies -- 325.6552 335.6214 408.9340 Red. masses -- 6.1368 8.3115 2.9909 Frc consts -- 0.3835 0.5516 0.2947 IR Inten -- 0.0348 8.6834 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.01 -0.00 -0.01 0.17 -0.00 0.00 0.00 2 6 0.00 -0.11 -0.02 -0.00 -0.01 0.15 -0.01 -0.00 0.00 3 7 0.00 -0.05 0.00 0.00 0.00 0.02 0.00 -0.00 0.00 4 6 -0.00 0.27 -0.00 0.00 -0.00 -0.12 0.00 -0.00 -0.00 5 6 -0.00 0.25 0.13 0.00 0.03 -0.22 -0.21 0.00 -0.00 6 6 -0.00 0.03 0.15 -0.00 0.02 -0.26 0.22 0.00 -0.00 7 6 0.00 -0.06 -0.00 0.00 0.00 -0.31 0.00 0.00 -0.00 8 6 -0.00 0.03 -0.15 0.00 -0.02 -0.26 -0.22 -0.00 -0.00 9 6 -0.00 0.25 -0.13 -0.00 -0.03 -0.22 0.21 -0.00 -0.00 10 1 -0.00 0.32 -0.27 -0.00 -0.01 -0.23 0.44 0.00 -0.00 11 1 -0.00 -0.04 -0.29 0.00 -0.00 -0.22 -0.46 0.00 -0.00 12 1 0.00 -0.20 -0.00 0.00 0.00 -0.31 0.00 0.00 -0.00 13 1 -0.00 -0.04 0.29 -0.00 0.00 -0.22 0.46 -0.00 -0.00 14 1 -0.00 0.32 0.27 0.00 0.01 -0.23 -0.44 -0.00 -0.00 15 6 0.00 -0.11 0.02 0.00 0.01 0.15 0.01 -0.00 0.00 16 6 -0.00 -0.05 0.01 0.00 0.01 0.17 0.00 -0.00 0.00 17 1 -0.00 -0.04 0.01 0.00 -0.00 0.15 -0.00 -0.00 0.01 18 1 0.00 -0.04 0.01 -0.00 -0.00 0.15 -0.00 0.00 -0.01 19 8 -0.00 -0.16 0.18 0.00 -0.03 0.29 -0.01 -0.00 0.00 20 8 -0.00 -0.16 -0.18 -0.00 0.03 0.29 0.01 -0.00 0.00 21 1 0.00 -0.04 -0.01 0.00 0.00 0.15 0.00 -0.00 -0.01 22 1 -0.00 -0.04 -0.01 -0.00 0.00 0.15 0.00 0.00 0.01 10 11 12 A1 B1 A2 Frequencies -- 461.5493 511.4732 569.3339 Red. masses -- 9.1916 2.8958 3.1865 Frc consts -- 1.1537 0.4463 0.6086 IR Inten -- 11.4778 10.6205 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.28 -0.00 0.00 -0.00 0.07 0.00 0.00 2 6 0.00 0.07 -0.13 -0.11 0.00 0.00 0.28 0.00 0.00 3 7 0.00 0.00 -0.20 -0.04 0.00 0.00 -0.00 0.00 0.00 4 6 -0.00 0.00 -0.10 0.29 -0.00 0.00 -0.00 -0.00 0.00 5 6 -0.00 -0.06 0.04 0.01 -0.00 0.00 -0.01 -0.00 -0.00 6 6 0.00 -0.05 0.07 -0.12 0.00 0.00 0.01 -0.00 -0.00 7 6 -0.00 -0.00 0.15 0.17 0.00 -0.00 -0.00 0.00 0.00 8 6 -0.00 0.05 0.07 -0.12 -0.00 -0.00 -0.01 0.00 -0.00 9 6 0.00 0.06 0.04 0.01 -0.00 0.00 0.01 0.00 -0.00 10 1 0.00 0.01 0.16 -0.27 -0.00 0.00 -0.00 0.00 -0.00 11 1 -0.00 0.02 0.00 -0.44 0.00 -0.00 -0.03 -0.00 -0.00 12 1 -0.00 -0.00 0.15 0.24 0.00 -0.00 -0.00 0.00 0.00 13 1 0.00 -0.02 0.00 -0.44 0.00 0.00 0.03 0.00 -0.00 14 1 0.00 -0.01 0.16 -0.27 -0.00 -0.00 0.00 -0.00 -0.00 15 6 -0.00 -0.07 -0.13 -0.11 -0.00 -0.00 -0.28 -0.00 0.00 16 6 -0.00 0.03 -0.28 -0.00 0.00 -0.00 -0.07 -0.00 0.00 17 1 -0.01 0.03 -0.27 0.13 0.05 -0.19 0.17 0.01 -0.42 18 1 0.01 0.03 -0.27 0.13 -0.05 0.19 0.17 -0.01 0.42 19 8 0.00 -0.24 0.31 0.04 -0.00 0.00 0.11 -0.00 -0.00 20 8 -0.00 0.24 0.31 0.04 0.00 0.00 -0.11 0.00 -0.00 21 1 -0.01 -0.03 -0.27 0.13 -0.05 -0.19 -0.17 0.01 0.42 22 1 0.01 -0.03 -0.27 0.13 0.05 0.19 -0.17 -0.01 -0.42 13 14 15 B2 B1 A1 Frequencies -- 589.9924 605.3133 614.2042 Red. masses -- 4.2204 2.2769 10.6639 Frc consts -- 0.8656 0.4915 2.3702 IR Inten -- 5.2250 0.5047 22.7311 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.16 0.16 -0.04 -0.00 0.00 0.00 -0.08 -0.00 2 6 0.00 0.13 0.07 -0.15 0.00 -0.00 0.00 -0.35 -0.03 3 7 -0.00 0.10 -0.00 0.20 0.00 -0.00 0.00 -0.00 -0.21 4 6 0.00 -0.05 -0.00 -0.08 -0.00 -0.00 0.00 0.00 -0.23 5 6 0.00 -0.08 0.02 -0.03 -0.00 0.00 -0.00 -0.14 -0.02 6 6 0.00 0.04 0.01 0.03 0.00 -0.00 -0.00 -0.13 0.02 7 6 -0.00 0.05 0.00 -0.05 0.00 -0.00 0.00 -0.00 0.21 8 6 0.00 0.04 -0.01 0.03 0.00 0.00 -0.00 0.13 0.02 9 6 0.00 -0.08 -0.02 -0.03 0.00 0.00 0.00 0.14 -0.02 10 1 -0.00 -0.10 0.01 0.13 0.00 0.00 0.00 0.04 0.18 11 1 -0.00 0.07 0.05 0.22 0.00 0.00 -0.00 0.04 -0.15 12 1 -0.00 0.02 0.00 0.03 0.00 -0.00 0.00 -0.00 0.21 13 1 -0.00 0.07 -0.05 0.22 0.00 -0.00 -0.00 -0.04 -0.15 14 1 -0.00 -0.10 -0.01 0.13 -0.00 0.00 -0.00 -0.04 0.18 15 6 0.00 0.13 -0.07 -0.15 0.00 0.00 -0.00 0.35 -0.03 16 6 0.00 -0.16 -0.16 -0.04 -0.00 -0.00 -0.00 0.08 -0.00 17 1 -0.00 -0.30 -0.29 0.23 0.15 -0.34 0.01 -0.04 -0.14 18 1 0.00 -0.30 -0.29 0.23 -0.15 0.34 -0.01 -0.04 -0.14 19 8 -0.00 0.04 0.20 0.05 0.00 0.00 0.00 0.36 0.13 20 8 0.00 0.04 -0.20 0.05 0.00 -0.00 -0.00 -0.36 0.13 21 1 0.00 -0.30 0.29 0.23 -0.15 -0.34 0.01 0.04 -0.14 22 1 -0.00 -0.30 0.29 0.23 0.15 0.34 -0.01 0.04 -0.14 16 17 18 B2 B2 A1 Frequencies -- 636.7292 671.9916 703.6482 Red. masses -- 6.2398 6.5523 6.3148 Frc consts -- 1.4905 1.7433 1.8421 IR Inten -- 3.2537 56.6560 0.0756 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.07 -0.00 0.27 0.27 0.00 0.05 0.19 2 6 -0.00 -0.03 -0.05 -0.00 -0.03 0.25 -0.00 0.12 0.02 3 7 0.00 -0.01 0.00 0.00 -0.07 0.00 -0.00 0.00 -0.04 4 6 0.00 -0.13 -0.00 -0.00 -0.02 -0.00 -0.00 0.00 -0.24 5 6 -0.00 -0.19 0.23 0.00 -0.05 0.02 0.00 -0.21 -0.07 6 6 0.00 0.23 0.26 -0.00 0.03 0.03 -0.00 -0.21 -0.05 7 6 -0.00 0.12 0.00 0.00 0.02 0.00 0.00 -0.00 0.26 8 6 0.00 0.23 -0.26 -0.00 0.03 -0.03 -0.00 0.21 -0.05 9 6 -0.00 -0.19 -0.23 0.00 -0.05 -0.02 0.00 0.21 -0.07 10 1 -0.00 -0.27 -0.08 0.00 -0.06 -0.00 0.00 0.10 0.12 11 1 0.00 0.30 -0.14 0.00 0.04 0.00 0.00 0.06 -0.32 12 1 -0.00 -0.32 0.00 0.00 -0.03 0.00 0.00 -0.00 0.26 13 1 0.00 0.30 0.14 0.00 0.04 -0.00 0.00 -0.06 -0.32 14 1 -0.00 -0.27 0.08 0.00 -0.06 0.00 0.00 -0.10 0.12 15 6 -0.00 -0.03 0.05 -0.00 -0.03 -0.25 0.00 -0.12 0.02 16 6 -0.00 -0.01 0.07 -0.00 0.27 -0.27 0.00 -0.05 0.19 17 1 0.00 0.04 0.11 -0.03 0.21 -0.28 0.00 -0.01 0.23 18 1 -0.00 0.04 0.11 0.03 0.21 -0.28 -0.00 -0.01 0.23 19 8 -0.00 0.01 -0.06 0.00 -0.16 -0.04 -0.00 -0.12 -0.09 20 8 -0.00 0.01 0.06 0.00 -0.16 0.04 0.00 0.12 -0.09 21 1 -0.00 0.04 -0.11 0.03 0.21 0.28 0.00 0.01 0.23 22 1 0.00 0.04 -0.11 -0.03 0.21 0.28 -0.00 0.01 0.23 19 20 21 B1 B1 B1 Frequencies -- 704.6184 775.1136 831.5525 Red. masses -- 2.0395 1.6981 1.5727 Frc consts -- 0.5966 0.6011 0.6407 IR Inten -- 31.6092 46.6258 10.7892 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.08 0.00 0.00 2 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.12 -0.00 -0.00 3 7 -0.00 0.00 0.00 -0.04 -0.00 -0.00 -0.07 -0.00 -0.00 4 6 -0.12 -0.00 0.00 0.19 -0.00 -0.00 0.01 -0.00 -0.00 5 6 0.10 0.00 0.00 -0.08 -0.00 -0.00 0.00 0.00 0.00 6 6 -0.16 0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 7 6 0.10 0.00 -0.00 -0.12 -0.00 0.00 -0.01 0.00 -0.00 8 6 -0.16 -0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 9 6 0.10 -0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 10 1 0.50 -0.00 -0.00 0.08 0.00 0.00 -0.01 0.00 -0.00 11 1 0.11 -0.00 0.00 0.55 -0.00 -0.00 0.03 -0.00 0.00 12 1 0.61 -0.00 -0.00 0.56 0.00 0.00 0.05 0.00 -0.00 13 1 0.11 0.00 0.00 0.55 -0.00 -0.00 0.03 -0.00 -0.00 14 1 0.50 0.00 -0.00 0.08 0.00 0.00 -0.01 0.00 0.00 15 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.12 -0.00 0.00 16 6 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.08 0.00 0.00 17 1 -0.01 -0.01 0.01 -0.03 -0.04 0.03 0.20 0.43 -0.10 18 1 -0.01 0.01 -0.01 -0.03 0.04 -0.03 0.20 -0.43 0.10 19 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.00 -0.00 20 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 0.00 -0.00 21 1 -0.01 0.01 0.01 -0.03 0.04 0.03 0.20 -0.43 -0.10 22 1 -0.01 -0.01 -0.01 -0.03 -0.04 -0.03 0.20 0.43 0.10 22 23 24 A2 A1 B1 Frequencies -- 856.8068 920.1577 944.0772 Red. masses -- 1.2443 7.1683 1.4150 Frc consts -- 0.5382 3.5759 0.7431 IR Inten -- 0.0000 4.7096 6.0660 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.03 -0.27 -0.00 0.00 -0.00 2 6 0.00 0.00 -0.00 -0.00 0.02 0.18 -0.00 0.00 0.00 3 7 -0.00 -0.00 -0.00 -0.00 0.00 0.38 0.02 -0.00 0.00 4 6 0.00 0.00 -0.00 0.00 0.00 0.17 -0.07 0.00 0.00 5 6 0.07 -0.00 0.00 -0.00 -0.13 -0.03 0.10 0.00 -0.00 6 6 0.08 -0.00 0.00 0.00 -0.18 -0.14 0.01 -0.00 0.00 7 6 -0.00 0.00 -0.00 0.00 -0.00 0.04 -0.11 -0.00 0.00 8 6 -0.08 0.00 0.00 -0.00 0.18 -0.14 0.01 0.00 -0.00 9 6 -0.07 0.00 0.00 0.00 0.13 -0.03 0.10 0.00 0.00 10 1 0.48 0.00 0.00 -0.00 0.16 -0.06 -0.53 0.00 0.00 11 1 0.51 0.00 0.00 0.00 0.09 -0.32 -0.07 0.00 -0.00 12 1 0.00 -0.00 -0.00 -0.00 0.00 0.04 0.63 -0.00 0.00 13 1 -0.51 -0.00 0.00 -0.00 -0.09 -0.32 -0.07 -0.00 0.00 14 1 -0.48 -0.00 0.00 0.00 -0.16 -0.06 -0.53 -0.00 -0.00 15 6 -0.00 -0.00 -0.00 0.00 -0.02 0.18 -0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.00 0.03 -0.27 -0.00 0.00 -0.00 17 1 0.00 -0.00 -0.00 -0.01 0.12 -0.18 -0.00 -0.00 -0.00 18 1 0.00 0.00 0.00 0.01 0.12 -0.18 -0.00 0.00 0.00 19 8 0.00 -0.00 -0.00 -0.00 0.05 -0.00 0.00 -0.00 0.00 20 8 -0.00 0.00 -0.00 0.00 -0.05 -0.00 0.00 -0.00 -0.00 21 1 -0.00 -0.00 0.00 -0.01 -0.12 -0.18 -0.00 0.00 -0.00 22 1 -0.00 0.00 -0.00 0.01 -0.12 -0.18 -0.00 -0.00 0.00 25 26 27 A2 B1 A1 Frequencies -- 993.9496 1002.6809 1021.4099 Red. masses -- 1.3487 1.2832 5.9462 Frc consts -- 0.7850 0.7601 3.6551 IR Inten -- 0.0000 0.9090 0.4087 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 -0.03 -0.02 2 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.02 3 7 0.00 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.02 4 6 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 5 6 0.09 -0.00 0.00 0.05 0.00 -0.00 0.00 0.35 -0.17 6 6 -0.09 -0.00 -0.00 -0.08 -0.00 0.00 -0.00 -0.09 -0.04 7 6 0.00 -0.00 -0.00 0.08 0.00 0.00 -0.00 -0.00 0.34 8 6 0.09 0.00 -0.00 -0.08 -0.00 -0.00 0.00 0.09 -0.04 9 6 -0.09 0.00 0.00 0.05 -0.00 0.00 -0.00 -0.35 -0.17 10 1 0.51 0.00 0.00 -0.35 -0.00 0.00 0.00 -0.43 -0.07 11 1 -0.47 0.00 -0.00 0.50 -0.00 -0.00 -0.00 0.10 0.01 12 1 -0.00 -0.00 -0.00 -0.48 0.00 0.00 0.00 -0.00 0.36 13 1 0.47 -0.00 -0.00 0.50 0.00 -0.00 0.00 -0.10 0.01 14 1 -0.51 -0.00 0.00 -0.35 -0.00 -0.00 -0.00 0.43 -0.07 15 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.02 16 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.03 -0.02 17 1 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.07 0.02 18 1 -0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 0.07 0.02 19 8 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 20 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 21 1 0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.07 0.02 22 1 0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.07 0.02 28 29 30 B2 A2 A1 Frequencies -- 1023.7341 1026.7095 1036.9517 Red. masses -- 5.3458 2.2978 2.0265 Frc consts -- 3.3009 1.4271 1.2839 IR Inten -- 5.5842 0.0000 5.3044 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.04 -0.15 0.19 -0.00 0.00 0.00 0.21 0.01 2 6 0.00 -0.01 0.19 -0.15 -0.00 -0.00 -0.00 -0.02 -0.02 3 7 0.00 0.40 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.03 4 6 0.00 0.09 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 5 6 0.00 -0.08 0.03 0.01 -0.00 0.00 -0.00 0.02 -0.00 6 6 0.00 -0.05 -0.05 -0.00 0.00 0.00 0.00 -0.04 -0.01 7 6 -0.00 0.06 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 8 6 0.00 -0.05 0.05 0.00 -0.00 0.00 -0.00 0.04 -0.01 9 6 -0.00 -0.08 -0.03 -0.01 0.00 0.00 0.00 -0.02 -0.00 10 1 0.00 -0.09 -0.03 0.02 0.00 0.00 -0.00 -0.04 0.03 11 1 -0.00 0.02 0.17 -0.02 -0.00 0.00 0.00 0.05 0.01 12 1 0.00 0.29 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 13 1 -0.00 0.02 -0.17 0.02 0.00 0.00 -0.00 -0.05 0.01 14 1 0.00 -0.09 0.03 -0.02 -0.00 0.00 0.00 0.04 0.03 15 6 -0.00 -0.01 -0.19 0.15 0.00 -0.00 0.00 0.02 -0.02 16 6 0.00 -0.04 0.15 -0.19 0.00 0.00 -0.00 -0.21 0.01 17 1 0.02 0.17 0.30 0.13 0.17 -0.42 0.00 -0.43 -0.20 18 1 -0.02 0.17 0.30 0.13 -0.17 0.42 -0.00 -0.43 -0.20 19 8 -0.00 -0.13 0.03 -0.03 -0.00 -0.00 -0.00 0.01 0.02 20 8 -0.00 -0.13 -0.03 0.03 0.00 -0.00 0.00 -0.01 0.02 21 1 -0.02 0.17 -0.30 -0.13 0.17 0.42 0.00 0.43 -0.20 22 1 0.02 0.17 -0.30 -0.13 -0.17 -0.42 -0.00 0.43 -0.20 31 32 33 A1 B2 B2 Frequencies -- 1060.5885 1119.9598 1141.7886 Red. masses -- 2.2584 1.8805 3.9214 Frc consts -- 1.4968 1.3897 3.0121 IR Inten -- 10.0381 12.9066 234.4526 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.02 -0.00 0.02 0.05 -0.00 0.05 0.11 2 6 -0.00 0.00 0.02 0.00 -0.04 -0.09 0.00 -0.13 -0.20 3 7 -0.00 -0.00 0.03 -0.00 0.02 -0.00 -0.00 0.30 0.00 4 6 0.00 -0.00 -0.01 -0.00 0.06 -0.00 -0.00 0.04 -0.00 5 6 0.00 -0.05 -0.07 0.00 -0.04 0.11 0.00 -0.01 -0.07 6 6 -0.00 0.18 0.02 -0.00 -0.06 -0.04 0.00 0.02 0.02 7 6 -0.00 -0.00 0.17 -0.00 0.09 0.00 -0.00 -0.04 -0.00 8 6 0.00 -0.18 0.02 -0.00 -0.06 0.04 0.00 0.02 -0.02 9 6 -0.00 0.05 -0.07 0.00 -0.04 -0.11 -0.00 -0.01 0.07 10 1 0.00 0.20 -0.34 -0.00 0.11 -0.40 -0.00 -0.21 0.44 11 1 -0.00 -0.39 -0.33 0.00 0.02 0.20 0.00 -0.03 -0.11 12 1 0.00 -0.00 0.18 0.00 0.67 0.00 0.00 -0.32 -0.00 13 1 0.00 0.39 -0.33 0.00 0.02 -0.20 0.00 -0.03 0.11 14 1 -0.00 -0.20 -0.34 -0.00 0.11 0.40 -0.00 -0.21 -0.44 15 6 0.00 -0.00 0.02 -0.00 -0.04 0.09 0.00 -0.13 0.20 16 6 -0.00 -0.03 -0.02 0.00 0.02 -0.05 -0.00 0.05 -0.11 17 1 -0.00 -0.05 -0.04 -0.02 -0.06 -0.09 -0.04 -0.11 -0.16 18 1 0.00 -0.05 -0.04 0.02 -0.06 -0.09 0.04 -0.11 -0.16 19 8 -0.00 0.01 0.01 0.00 0.00 -0.02 -0.00 -0.04 -0.02 20 8 0.00 -0.01 0.01 0.00 0.00 0.02 -0.00 -0.04 0.02 21 1 -0.00 0.05 -0.04 0.02 -0.06 0.09 0.04 -0.11 0.16 22 1 0.00 0.05 -0.04 -0.02 -0.06 0.09 -0.04 -0.11 0.16 34 35 36 A1 B1 B2 Frequencies -- 1167.5408 1171.8635 1189.4821 Red. masses -- 4.2702 1.2409 1.1235 Frc consts -- 3.4296 1.0040 0.9365 IR Inten -- 12.5855 1.0408 0.9422 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.06 0.10 0.05 0.00 0.00 0.00 -0.00 -0.00 2 6 -0.00 -0.04 -0.17 -0.08 -0.00 -0.00 -0.00 0.00 0.01 3 7 0.00 0.00 -0.08 0.02 0.00 -0.00 0.00 -0.01 0.00 4 6 -0.00 0.00 0.40 0.00 0.00 -0.00 -0.00 -0.01 -0.00 5 6 0.00 -0.02 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 6 6 -0.00 -0.09 -0.09 -0.00 0.00 -0.00 0.00 -0.02 0.05 7 6 -0.00 0.00 0.05 -0.00 -0.00 0.00 -0.00 0.06 -0.00 8 6 0.00 0.09 -0.09 -0.00 0.00 0.00 0.00 -0.02 -0.05 9 6 -0.00 0.02 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.02 10 1 0.00 0.29 -0.46 0.00 -0.00 0.00 0.00 -0.10 0.19 11 1 -0.00 0.02 -0.23 -0.00 0.00 0.00 -0.00 -0.24 -0.45 12 1 0.00 0.00 0.05 0.00 -0.00 0.00 0.00 0.61 0.00 13 1 0.00 -0.02 -0.23 -0.00 0.00 -0.00 -0.00 -0.24 0.45 14 1 -0.00 -0.29 -0.46 0.00 -0.00 -0.00 0.00 -0.10 -0.19 15 6 -0.00 0.04 -0.17 -0.08 -0.00 0.00 -0.00 0.00 -0.01 16 6 0.00 0.06 0.10 0.05 0.00 -0.00 0.00 -0.00 0.00 17 1 0.01 -0.05 -0.02 -0.00 0.31 0.38 0.00 0.01 0.01 18 1 -0.01 -0.05 -0.02 -0.00 -0.31 -0.38 -0.00 0.01 0.01 19 8 -0.00 -0.02 0.02 0.01 -0.00 -0.00 0.00 0.00 0.00 20 8 0.00 0.02 0.02 0.01 -0.00 0.00 0.00 0.00 -0.00 21 1 0.01 0.05 -0.02 -0.00 -0.31 0.38 -0.00 0.01 -0.01 22 1 -0.01 0.05 -0.02 -0.00 0.31 -0.38 0.00 0.01 -0.01 37 38 39 A1 A2 A1 Frequencies -- 1223.1878 1256.2522 1287.8886 Red. masses -- 1.1978 1.1143 2.0534 Frc consts -- 1.0559 1.0361 2.0067 IR Inten -- 0.0306 0.0000 66.0425 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.06 -0.00 0.00 0.00 0.16 -0.07 2 6 -0.00 0.01 0.03 0.04 -0.00 -0.00 0.00 0.01 0.03 3 7 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.12 4 6 0.00 -0.00 -0.02 0.00 0.00 -0.00 0.00 0.00 0.08 5 6 0.00 -0.03 -0.06 0.00 -0.00 -0.00 -0.00 0.01 0.02 6 6 -0.00 -0.02 0.05 0.00 -0.00 0.00 0.00 -0.01 -0.01 7 6 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 8 6 0.00 0.02 0.05 -0.00 0.00 0.00 -0.00 0.01 -0.01 9 6 -0.00 0.03 -0.06 -0.00 -0.00 -0.00 0.00 -0.01 0.02 10 1 0.00 0.22 -0.42 0.00 -0.00 -0.00 -0.00 0.01 -0.02 11 1 -0.00 0.24 0.46 0.00 0.00 0.00 0.00 -0.03 -0.10 12 1 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 1 0.00 -0.24 0.46 -0.00 -0.00 0.00 -0.00 0.03 -0.10 14 1 -0.00 -0.22 -0.42 -0.00 -0.00 -0.00 0.00 -0.01 -0.02 15 6 0.00 -0.01 0.03 -0.04 0.00 -0.00 0.00 -0.01 0.03 16 6 -0.00 -0.01 -0.01 -0.06 0.00 0.00 -0.00 -0.16 -0.07 17 1 -0.00 0.01 0.01 0.02 0.43 0.25 -0.02 0.28 0.38 18 1 0.00 0.01 0.01 0.02 -0.43 -0.25 0.02 0.28 0.38 19 8 -0.00 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.04 0.02 20 8 0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.04 0.02 21 1 -0.00 -0.01 0.01 -0.02 0.43 -0.25 -0.02 -0.28 0.38 22 1 0.00 -0.01 0.01 -0.02 -0.43 0.25 0.02 -0.28 0.38 40 41 42 B2 B2 A1 Frequencies -- 1319.5837 1326.5062 1347.8884 Red. masses -- 3.0958 2.2565 5.0188 Frc consts -- 3.1761 2.3394 5.3723 IR Inten -- 7.3802 0.2151 367.3753 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.06 -0.12 0.00 -0.08 0.13 0.00 0.08 0.02 2 6 0.00 0.01 0.02 -0.00 -0.01 -0.02 0.00 -0.12 -0.27 3 7 0.00 -0.06 0.00 -0.00 -0.04 0.00 -0.00 -0.00 0.36 4 6 0.00 0.21 -0.00 -0.00 0.14 -0.00 -0.00 -0.00 -0.12 5 6 -0.00 -0.09 -0.12 -0.00 -0.05 -0.08 -0.00 -0.02 -0.03 6 6 0.00 -0.07 0.12 0.00 -0.05 0.08 0.00 0.03 0.01 7 6 -0.00 0.13 0.00 -0.00 0.09 0.00 -0.00 -0.00 0.02 8 6 0.00 -0.07 -0.12 0.00 -0.05 -0.08 -0.00 -0.03 0.01 9 6 -0.00 -0.09 0.12 -0.00 -0.05 0.08 0.00 0.02 -0.03 10 1 0.00 -0.02 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 0.02 11 1 -0.00 0.10 0.19 0.00 0.07 0.14 0.00 0.06 0.17 12 1 0.00 -0.18 -0.00 0.00 -0.10 0.00 0.00 0.00 0.02 13 1 -0.00 0.10 -0.19 0.00 0.07 -0.14 -0.00 -0.06 0.17 14 1 0.00 -0.02 0.01 -0.00 -0.01 0.01 0.00 0.01 0.02 15 6 0.00 0.01 -0.02 -0.00 -0.01 0.02 -0.00 0.12 -0.27 16 6 0.00 0.06 0.12 0.00 -0.08 -0.13 -0.00 -0.08 0.02 17 1 0.04 -0.30 -0.29 -0.04 0.33 0.31 0.02 0.26 0.28 18 1 -0.04 -0.30 -0.29 0.04 0.33 0.31 -0.02 0.26 0.28 19 8 -0.00 -0.01 -0.00 0.00 0.03 0.01 0.00 -0.03 0.04 20 8 -0.00 -0.01 0.00 0.00 0.03 -0.01 -0.00 0.03 0.04 21 1 -0.04 -0.30 0.29 0.04 0.33 -0.31 0.02 -0.26 0.28 22 1 0.04 -0.30 0.29 -0.04 0.33 -0.31 -0.02 -0.26 0.28 43 44 45 B2 B2 A1 Frequencies -- 1375.6981 1460.8124 1481.1169 Red. masses -- 1.3521 1.0703 1.1024 Frc consts -- 1.5076 1.3457 1.4248 IR Inten -- 0.1485 0.2167 13.1842 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.01 0.00 -0.04 -0.02 0.00 0.05 0.04 2 6 0.00 -0.00 0.01 -0.00 -0.01 -0.01 -0.00 0.00 0.01 3 7 0.00 -0.05 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.01 4 6 0.00 0.08 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.00 0.03 0.08 0.00 -0.00 0.00 -0.00 0.00 0.00 6 6 -0.00 -0.02 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 7 6 -0.00 -0.08 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 8 6 -0.00 -0.02 -0.01 -0.00 0.00 0.01 0.00 0.00 0.00 9 6 0.00 0.03 -0.08 0.00 -0.00 -0.00 0.00 -0.00 0.00 10 1 -0.00 -0.29 0.48 -0.00 0.00 -0.01 -0.00 0.00 -0.01 11 1 0.00 0.16 0.31 0.00 -0.01 -0.02 0.00 -0.00 -0.01 12 1 -0.00 0.31 0.00 -0.00 -0.03 -0.00 -0.00 -0.00 -0.00 13 1 -0.00 0.16 -0.31 0.00 -0.01 0.02 -0.00 0.00 -0.01 14 1 -0.00 -0.29 -0.48 -0.00 0.00 0.01 0.00 -0.00 -0.01 15 6 -0.00 -0.00 -0.01 -0.00 -0.01 0.01 0.00 -0.00 0.01 16 6 0.00 -0.00 0.01 0.00 -0.04 0.02 -0.00 -0.05 0.04 17 1 0.01 0.01 -0.01 0.31 0.29 -0.27 0.32 0.27 -0.28 18 1 -0.01 0.01 -0.01 -0.31 0.29 -0.27 -0.32 0.27 -0.28 19 8 0.00 0.02 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 20 8 -0.00 0.02 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 21 1 -0.01 0.01 0.01 -0.31 0.29 0.27 0.32 -0.27 -0.28 22 1 0.01 0.01 0.01 0.31 0.29 0.27 -0.32 -0.27 -0.28 46 47 48 B2 A1 B2 Frequencies -- 1491.3705 1531.2397 1618.9950 Red. masses -- 2.3034 2.0310 5.4869 Frc consts -- 3.0184 2.8058 8.4736 IR Inten -- 5.4141 92.1239 3.5264 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 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.01 3 7 -0.00 0.06 -0.00 -0.00 0.00 -0.03 -0.00 0.04 0.00 4 6 0.00 -0.16 0.00 0.00 0.00 0.13 -0.00 -0.29 0.00 5 6 -0.00 0.06 -0.10 0.00 -0.09 -0.09 0.00 0.18 0.09 6 6 0.00 0.01 0.15 0.00 0.10 -0.09 -0.00 -0.21 0.08 7 6 0.00 -0.13 -0.00 -0.00 -0.00 0.09 0.00 0.38 0.00 8 6 -0.00 0.01 -0.15 -0.00 -0.10 -0.09 0.00 -0.21 -0.08 9 6 -0.00 0.06 0.10 -0.00 0.09 -0.09 -0.00 0.18 -0.09 10 1 0.00 0.21 -0.14 0.00 -0.20 0.46 -0.00 -0.02 0.30 11 1 -0.00 0.28 0.31 -0.00 0.17 0.41 0.00 -0.05 0.26 12 1 -0.00 0.63 -0.00 0.00 0.00 0.11 -0.00 -0.52 0.00 13 1 -0.00 0.28 -0.31 0.00 -0.17 0.41 0.00 -0.05 -0.26 14 1 0.00 0.21 0.14 -0.00 0.20 0.46 -0.00 -0.02 -0.30 15 6 0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.01 16 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 17 1 0.02 0.02 -0.02 0.01 0.00 -0.01 0.00 -0.00 -0.00 18 1 -0.02 0.02 -0.02 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 19 8 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 20 8 -0.00 -0.02 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 21 1 -0.02 0.02 0.02 0.01 -0.00 -0.01 -0.00 -0.00 0.00 22 1 0.02 0.02 0.02 -0.01 -0.00 -0.01 0.00 -0.00 0.00 49 50 51 A1 B2 A1 Frequencies -- 1638.1145 1758.3628 1823.3151 Red. masses -- 5.2064 12.0735 12.6058 Frc consts -- 8.2315 21.9939 24.6912 IR Inten -- 16.3798 644.6287 0.5556 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 -0.05 0.03 0.00 -0.03 0.03 2 6 -0.00 0.00 -0.02 0.00 0.50 -0.25 0.00 0.55 -0.22 3 7 0.00 -0.00 0.00 0.00 -0.04 0.00 -0.00 0.00 0.07 4 6 -0.00 0.00 0.16 -0.00 0.07 0.00 0.00 0.00 -0.04 5 6 0.00 -0.06 -0.27 0.00 -0.01 0.02 -0.00 -0.01 0.01 6 6 0.00 -0.08 0.28 -0.00 -0.00 -0.01 -0.00 0.01 -0.01 7 6 0.00 0.00 -0.15 0.00 0.00 -0.00 -0.00 -0.00 0.00 8 6 -0.00 0.08 0.28 -0.00 -0.00 0.01 0.00 -0.01 -0.01 9 6 -0.00 0.06 -0.27 0.00 -0.01 -0.02 0.00 0.01 0.01 10 1 0.00 -0.25 0.28 0.00 -0.11 0.15 -0.00 -0.04 0.08 11 1 -0.00 -0.25 -0.30 -0.00 -0.01 -0.00 -0.00 0.01 0.03 12 1 0.00 -0.00 -0.17 0.00 -0.03 0.00 0.00 0.00 0.01 13 1 0.00 0.25 -0.30 -0.00 -0.01 0.00 0.00 -0.01 0.03 14 1 -0.00 0.25 0.28 0.00 -0.11 -0.15 0.00 0.04 0.08 15 6 0.00 -0.00 -0.02 0.00 0.50 0.25 -0.00 -0.55 -0.22 16 6 0.00 -0.00 0.00 0.00 -0.05 -0.03 -0.00 0.03 0.03 17 1 0.00 0.00 0.00 0.00 0.05 0.05 0.02 -0.05 -0.05 18 1 -0.00 0.00 0.00 -0.00 0.05 0.05 -0.02 -0.05 -0.05 19 8 -0.00 0.00 0.00 -0.00 -0.34 -0.13 0.00 0.34 0.12 20 8 0.00 -0.00 0.00 -0.00 -0.34 0.13 -0.00 -0.34 0.12 21 1 0.00 -0.00 0.00 -0.00 0.05 -0.05 0.02 0.05 -0.05 22 1 -0.00 -0.00 0.00 0.00 0.05 -0.05 -0.02 0.05 -0.05 52 53 54 B2 A1 A2 Frequencies -- 3065.3966 3071.2352 3094.8566 Red. masses -- 1.0595 1.0617 1.1054 Frc consts -- 5.8660 5.9004 6.2382 IR Inten -- 11.2656 3.0040 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.03 0.04 -0.00 -0.03 -0.04 0.07 0.00 -0.00 2 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 7 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 7 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 8 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 9 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 10 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 11 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 13 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -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 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 16 6 -0.00 0.03 -0.04 0.00 0.03 -0.04 -0.07 -0.00 -0.00 17 1 0.41 -0.19 0.21 0.41 -0.19 0.21 0.40 -0.20 0.22 18 1 -0.41 -0.19 0.21 -0.41 -0.19 0.21 0.40 0.20 -0.22 19 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 20 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 21 1 -0.41 -0.19 -0.21 0.41 0.19 0.21 -0.40 -0.20 -0.22 22 1 0.41 -0.19 -0.21 -0.41 0.19 0.21 -0.40 0.20 0.22 55 56 57 B1 A1 B2 Frequencies -- 3111.0397 3163.9532 3173.7191 Red. masses -- 1.1031 1.0861 1.0908 Frc consts -- 6.2903 6.4056 6.4733 IR Inten -- 3.8661 0.0161 16.0026 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 3 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 4 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 5 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 6 6 0.00 -0.00 -0.00 -0.00 0.04 0.02 0.00 -0.05 -0.03 7 6 0.00 0.00 0.00 -0.00 -0.00 -0.05 0.00 0.00 0.00 8 6 0.00 -0.00 -0.00 0.00 -0.04 0.02 0.00 -0.05 0.03 9 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 10 1 -0.00 -0.00 0.00 0.00 -0.03 -0.02 0.00 -0.04 -0.02 11 1 -0.00 0.00 -0.00 -0.00 0.47 -0.26 0.00 0.61 -0.34 12 1 -0.00 0.00 -0.00 0.00 0.00 0.64 -0.00 -0.01 -0.00 13 1 -0.00 0.00 0.00 0.00 -0.47 -0.26 0.00 0.61 0.34 14 1 -0.00 -0.00 0.00 -0.00 0.03 -0.02 0.00 -0.04 0.02 15 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 16 6 -0.07 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 17 1 0.40 -0.20 0.22 0.00 -0.00 0.00 -0.00 0.00 -0.00 18 1 0.40 0.20 -0.22 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.40 0.20 0.22 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.40 -0.20 -0.22 -0.00 0.00 0.00 -0.00 0.00 0.00 58 59 60 A1 A1 B2 Frequencies -- 3187.1165 3268.9753 3269.4110 Red. masses -- 1.0965 1.0917 1.0905 Frc consts -- 6.5623 6.8732 6.8675 IR Inten -- 18.7352 23.3696 5.4925 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 5 6 -0.00 0.00 0.00 0.00 0.05 -0.03 0.00 -0.05 0.03 6 6 0.00 -0.04 -0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 7 6 -0.00 0.00 -0.07 -0.00 -0.00 0.00 0.00 0.00 -0.00 8 6 -0.00 0.04 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 6 0.00 -0.00 0.00 -0.00 -0.05 -0.03 0.00 -0.05 -0.03 10 1 -0.00 0.03 0.01 -0.00 0.61 0.34 -0.00 0.62 0.34 11 1 0.00 -0.40 0.22 0.00 0.04 -0.02 -0.00 0.03 -0.02 12 1 0.00 0.00 0.76 -0.00 -0.00 0.00 0.00 -0.00 0.00 13 1 -0.00 0.40 0.22 -0.00 -0.04 -0.02 -0.00 0.03 0.02 14 1 0.00 -0.03 0.01 0.00 -0.61 0.34 -0.00 0.62 -0.34 15 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 17 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 18 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 19 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 20 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 1 -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 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 175.06333 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1117.833413 2910.503094 4006.179299 X 0.000000 0.000000 1.000000 Y 0.000000 1.000000 -0.000000 Z 1.000000 -0.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07748 0.02976 0.02162 Rotational constants (GHZ): 1.61450 0.62008 0.45049 1 imaginary frequencies ignored. Zero-point vibrational energy 451801.0 (Joules/Mol) 107.98303 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 83.25 84.85 192.93 309.48 431.25 (Kelvin) 468.55 482.88 588.36 664.07 735.90 819.14 848.87 870.91 883.70 916.11 966.85 1012.39 1013.79 1115.22 1196.42 1232.75 1323.90 1358.32 1430.07 1442.63 1469.58 1472.93 1477.21 1491.94 1525.95 1611.37 1642.78 1679.83 1686.05 1711.40 1759.89 1807.47 1852.98 1898.59 1908.55 1939.31 1979.32 2101.78 2131.00 2145.75 2203.11 2329.37 2356.88 2529.89 2623.34 4410.42 4418.82 4452.81 4476.09 4552.22 4566.27 4585.55 4703.33 4703.95 Zero-point correction= 0.172082 (Hartree/Particle) Thermal correction to Energy= 0.181613 Thermal correction to Enthalpy= 0.182557 Thermal correction to Gibbs Free Energy= 0.136842 Sum of electronic and zero-point Energies= -591.716744 Sum of electronic and thermal Energies= -591.707212 Sum of electronic and thermal Enthalpies= -591.706268 Sum of electronic and thermal Free Energies= -591.751984 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 113.964 38.114 96.217 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.387 Rotational 0.889 2.981 29.567 Vibrational 112.187 32.153 25.262 Vibration 1 0.596 1.974 4.529 Vibration 2 0.596 1.974 4.491 Vibration 3 0.613 1.919 2.886 Vibration 4 0.645 1.818 2.000 Vibration 5 0.692 1.674 1.418 Vibration 6 0.710 1.624 1.282 Vibration 7 0.717 1.604 1.233 Vibration 8 0.773 1.451 0.930 Vibration 9 0.819 1.335 0.762 Vibration 10 0.867 1.225 0.630 Vibration 11 0.925 1.098 0.506 Vibration 12 0.947 1.053 0.467 Vibration 13 0.964 1.021 0.441 Vibration 14 0.974 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.114093D-62 -62.942740 -144.931016 Total V=0 0.161948D+17 16.209376 37.323468 Vib (Bot) 0.193937D-76 -76.712340 -176.636692 Vib (Bot) 1 0.356986D+01 0.552651 1.272526 Vib (Bot) 2 0.350190D+01 0.544303 1.253304 Vib (Bot) 3 0.151872D+01 0.181478 0.417869 Vib (Bot) 4 0.921473D+00 -0.035518 -0.081782 Vib (Bot) 5 0.634575D+00 -0.197517 -0.454800 Vib (Bot) 6 0.575280D+00 -0.240121 -0.552899 Vib (Bot) 7 0.554781D+00 -0.255879 -0.589182 Vib (Bot) 8 0.432987D+00 -0.363526 -0.837049 Vib (Bot) 9 0.368042D+00 -0.434102 -0.999557 Vib (Bot) 10 0.318046D+00 -0.497510 -1.145560 Vib (Bot) 11 0.270503D+00 -0.567828 -1.307473 Vib (Bot) 12 0.255688D+00 -0.592289 -1.363796 Vib (Bot) 13 0.245332D+00 -0.610245 -1.405142 Vib (Bot) 14 0.239552D+00 -0.620599 -1.428983 Vib (V=0) 0.275281D+03 2.439776 5.617792 Vib (V=0) 1 0.410470D+01 0.613282 1.412134 Vib (V=0) 2 0.403741D+01 0.606103 1.395604 Vib (V=0) 3 0.209891D+01 0.321994 0.741418 Vib (V=0) 4 0.154839D+01 0.189879 0.437213 Vib (V=0) 5 0.130789D+01 0.116571 0.268415 Vib (V=0) 6 0.126220D+01 0.101128 0.232855 Vib (V=0) 7 0.124685D+01 0.095813 0.220619 Vib (V=0) 8 0.116142D+01 0.064990 0.149644 Vib (V=0) 9 0.112085D+01 0.049548 0.114088 Vib (V=0) 10 0.109258D+01 0.038454 0.088543 Vib (V=0) 11 0.106848D+01 0.028767 0.066239 Vib (V=0) 12 0.106158D+01 0.025954 0.059762 Vib (V=0) 13 0.105695D+01 0.024052 0.055383 Vib (V=0) 14 0.105442D+01 0.023015 0.052994 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.910430D+08 7.959247 18.326843 Rotational 0.646180D+06 5.810353 13.378833 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027675 0.000000000 0.000002843 2 6 -0.000070855 -0.000000000 -0.000060150 3 7 0.000037521 -0.000000000 0.000135581 4 6 -0.000050338 0.000000000 -0.000181895 5 6 -0.000002851 -0.000000000 0.000092499 6 6 0.000043239 0.000000000 -0.000014067 7 6 -0.000008555 0.000000000 -0.000030913 8 6 -0.000044319 -0.000000000 0.000010164 9 6 0.000049999 0.000000000 0.000077873 10 1 -0.000020117 -0.000000000 0.000003569 11 1 0.000004793 0.000000000 -0.000005269 12 1 0.000001646 -0.000000000 0.000005949 13 1 -0.000006820 -0.000000000 -0.000002055 14 1 0.000019090 0.000000000 -0.000007281 15 6 0.000029850 0.000000000 -0.000088019 16 6 -0.000022276 -0.000000000 0.000016667 17 1 0.000000760 -0.000007649 -0.000003453 18 1 0.000000760 0.000007649 -0.000003453 19 8 0.000002706 -0.000000000 0.000029694 20 8 0.000012945 -0.000000000 0.000026860 21 1 -0.000002427 -0.000007649 -0.000002571 22 1 -0.000002427 0.000007649 -0.000002571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181895 RMS 0.000038840 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000057697 RMS 0.000015735 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 --- -0.00967 0.00030 0.00350 0.00985 0.01590 Eigenvalues --- 0.01743 0.01858 0.01923 0.02319 0.02393 Eigenvalues --- 0.02471 0.02709 0.02756 0.02830 0.03107 Eigenvalues --- 0.03594 0.04002 0.04453 0.04621 0.06870 Eigenvalues --- 0.07046 0.08986 0.09210 0.10915 0.11647 Eigenvalues --- 0.11690 0.12380 0.12833 0.16331 0.17730 Eigenvalues --- 0.18246 0.19565 0.20026 0.21964 0.22299 Eigenvalues --- 0.23001 0.23031 0.27214 0.27450 0.30159 Eigenvalues --- 0.30570 0.32902 0.33249 0.33523 0.34216 Eigenvalues --- 0.34322 0.35206 0.35402 0.35738 0.36131 Eigenvalues --- 0.36938 0.38640 0.40416 0.45456 0.46162 Eigenvalues --- 0.49854 0.54016 0.83082 0.84774 0.93234 Eigenvalue 1 is -9.67D-03 should be greater than 0.000000 Eigenvector: D20 D22 D21 D23 D55 1 0.49824 0.49824 0.49824 0.49824 -0.02538 D2 D56 D57 D4 D6 1 -0.02538 -0.02327 -0.02327 -0.02327 -0.02327 Angle between quadratic step and forces= 17.35 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007087 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.88D-09 for atom 21. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86470 0.00000 0.00000 -0.00004 -0.00004 2.86466 R2 2.87098 -0.00000 0.00000 -0.00004 -0.00004 2.87095 R3 2.06145 0.00001 0.00000 0.00003 0.00003 2.06147 R4 2.06145 0.00001 0.00000 0.00003 0.00003 2.06147 R5 2.67804 0.00005 0.00000 0.00021 0.00021 2.67824 R6 2.27765 0.00000 0.00000 -0.00002 -0.00002 2.27763 R7 2.73190 -0.00005 0.00000 -0.00034 -0.00034 2.73156 R8 2.67804 0.00005 0.00000 0.00021 0.00021 2.67824 R9 2.64856 0.00005 0.00000 0.00015 0.00015 2.64871 R10 2.64856 0.00005 0.00000 0.00015 0.00015 2.64871 R11 2.62588 -0.00002 0.00000 -0.00006 -0.00006 2.62583 R12 2.03180 0.00002 0.00000 0.00006 0.00006 2.03186 R13 2.62344 0.00000 0.00000 0.00001 0.00001 2.62345 R14 2.04760 -0.00001 0.00000 -0.00003 -0.00003 2.04757 R15 2.62344 0.00000 0.00000 0.00001 0.00001 2.62345 R16 2.04709 0.00001 0.00000 0.00002 0.00002 2.04711 R17 2.62588 -0.00002 0.00000 -0.00006 -0.00006 2.62583 R18 2.04760 -0.00001 0.00000 -0.00003 -0.00003 2.04757 R19 2.03180 0.00002 0.00000 0.00006 0.00006 2.03186 R20 2.86470 0.00000 0.00000 -0.00004 -0.00004 2.86466 R21 2.27765 0.00000 0.00000 -0.00002 -0.00002 2.27763 R22 2.06145 0.00001 0.00000 0.00003 0.00003 2.06147 R23 2.06145 0.00001 0.00000 0.00003 0.00003 2.06147 A1 1.84061 0.00001 0.00000 0.00006 0.00006 1.84066 A2 1.88687 -0.00000 0.00000 0.00000 0.00000 1.88688 A3 1.88687 -0.00000 0.00000 0.00000 0.00000 1.88688 A4 1.98828 -0.00000 0.00000 -0.00003 -0.00003 1.98825 A5 1.98828 -0.00000 0.00000 -0.00003 -0.00003 1.98825 A6 1.86855 0.00000 0.00000 -0.00000 -0.00000 1.86855 A7 1.90836 -0.00000 0.00000 -0.00003 -0.00003 1.90833 A8 2.16659 0.00004 0.00000 0.00018 0.00018 2.16677 A9 2.20823 -0.00003 0.00000 -0.00015 -0.00015 2.20808 A10 2.17817 0.00001 0.00000 0.00003 0.00003 2.17820 A11 1.92685 -0.00002 0.00000 -0.00006 -0.00006 1.92679 A12 2.17817 0.00001 0.00000 0.00003 0.00003 2.17820 A13 2.10473 0.00003 0.00000 0.00016 0.00016 2.10489 A14 2.10473 0.00003 0.00000 0.00016 0.00016 2.10489 A15 2.07372 -0.00006 0.00000 -0.00032 -0.00032 2.07340 A16 2.09630 0.00003 0.00000 0.00020 0.00020 2.09651 A17 2.09929 -0.00001 0.00000 -0.00004 -0.00004 2.09925 A18 2.08760 -0.00002 0.00000 -0.00017 -0.00017 2.08743 A19 2.11354 -0.00001 0.00000 -0.00006 -0.00006 2.11348 A20 2.07115 0.00001 0.00000 0.00002 0.00002 2.07117 A21 2.09849 0.00001 0.00000 0.00004 0.00004 2.09854 A22 2.07295 0.00002 0.00000 0.00004 0.00004 2.07299 A23 2.10512 -0.00001 0.00000 -0.00002 -0.00002 2.10510 A24 2.10512 -0.00001 0.00000 -0.00002 -0.00002 2.10510 A25 2.11354 -0.00001 0.00000 -0.00006 -0.00006 2.11348 A26 2.09849 0.00001 0.00000 0.00004 0.00004 2.09854 A27 2.07115 0.00001 0.00000 0.00002 0.00002 2.07117 A28 2.09630 0.00003 0.00000 0.00020 0.00020 2.09651 A29 2.09929 -0.00001 0.00000 -0.00004 -0.00004 2.09925 A30 2.08760 -0.00002 0.00000 -0.00017 -0.00017 2.08743 A31 1.90836 -0.00000 0.00000 -0.00003 -0.00003 1.90833 A32 2.20823 -0.00003 0.00000 -0.00015 -0.00015 2.20808 A33 2.16659 0.00004 0.00000 0.00018 0.00018 2.16677 A34 1.84061 0.00001 0.00000 0.00006 0.00006 1.84066 A35 1.98828 -0.00000 0.00000 -0.00003 -0.00003 1.98825 A36 1.98828 -0.00000 0.00000 -0.00003 -0.00003 1.98825 A37 1.88687 -0.00000 0.00000 0.00000 0.00000 1.88688 A38 1.88687 -0.00000 0.00000 0.00000 0.00000 1.88688 A39 1.86855 0.00000 0.00000 -0.00000 -0.00000 1.86855 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 2.13300 0.00000 0.00000 -0.00000 -0.00000 2.13300 D4 -1.00859 0.00000 0.00000 -0.00000 -0.00000 -1.00859 D5 -2.13300 -0.00000 0.00000 0.00000 0.00000 -2.13300 D6 1.00859 -0.00000 0.00000 0.00000 0.00000 1.00859 D7 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.06630 0.00000 0.00000 0.00002 0.00002 2.06633 D9 -2.06630 -0.00000 0.00000 -0.00002 -0.00002 -2.06633 D10 -2.06630 -0.00000 0.00000 -0.00002 -0.00002 -2.06633 D11 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.15058 -0.00000 0.00000 -0.00005 -0.00005 2.15053 D13 2.06630 0.00000 0.00000 0.00002 0.00002 2.06633 D14 -2.15058 0.00000 0.00000 0.00005 0.00005 -2.15053 D15 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D18 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D22 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D34 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D35 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D36 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D37 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D41 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D42 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D43 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D44 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D45 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D46 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D47 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D50 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D51 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D52 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D53 -2.13300 -0.00000 0.00000 0.00000 0.00000 -2.13300 D54 2.13300 0.00000 0.00000 -0.00000 -0.00000 2.13300 D55 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D56 1.00859 -0.00000 0.00000 0.00000 0.00000 1.00859 D57 -1.00859 0.00000 0.00000 -0.00000 -0.00000 -1.00859 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000329 0.001800 YES RMS Displacement 0.000071 0.001200 YES Predicted change in Energy=-6.946530D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5159 -DE/DX = 0.0 ! ! R2 R(1,16) 1.5193 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0909 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0909 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4172 -DE/DX = 0.0 ! ! R6 R(2,20) 1.2053 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4457 -DE/DX = -0.0001 ! ! R8 R(3,15) 1.4172 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4016 -DE/DX = 0.0001 ! ! R10 R(4,9) 1.4016 -DE/DX = 0.0001 ! ! R11 R(5,6) 1.3896 -DE/DX = 0.0 ! ! R12 R(5,14) 1.0752 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3883 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0835 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3883 -DE/DX = 0.0 ! ! R16 R(7,12) 1.0833 -DE/DX = 0.0 ! ! R17 R(8,9) 1.3896 -DE/DX = 0.0 ! ! R18 R(8,11) 1.0835 -DE/DX = 0.0 ! ! R19 R(9,10) 1.0752 -DE/DX = 0.0 ! ! R20 R(15,16) 1.5159 -DE/DX = 0.0 ! ! R21 R(15,19) 1.2053 -DE/DX = 0.0 ! ! R22 R(16,17) 1.0909 -DE/DX = 0.0 ! ! R23 R(16,18) 1.0909 -DE/DX = 0.0 ! ! A1 A(2,1,16) 105.4589 -DE/DX = 0.0 ! ! A2 A(2,1,21) 108.1099 -DE/DX = 0.0 ! ! A3 A(2,1,22) 108.1099 -DE/DX = 0.0 ! ! A4 A(16,1,21) 113.92 -DE/DX = 0.0 ! ! A5 A(16,1,22) 113.92 -DE/DX = 0.0 ! ! A6 A(21,1,22) 107.0603 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.341 -DE/DX = 0.0 ! ! A8 A(1,2,20) 124.1366 -DE/DX = 0.0 ! ! A9 A(3,2,20) 126.5224 -DE/DX = 0.0 ! ! A10 A(2,3,4) 124.7999 -DE/DX = 0.0 ! ! A11 A(2,3,15) 110.4002 -DE/DX = 0.0 ! ! A12 A(4,3,15) 124.7999 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.5923 -DE/DX = 0.0 ! ! A14 A(3,4,9) 120.5923 -DE/DX = 0.0 ! ! A15 A(5,4,9) 118.8155 -DE/DX = -0.0001 ! ! A16 A(4,5,6) 120.1093 -DE/DX = 0.0 ! ! A17 A(4,5,14) 120.2802 -DE/DX = 0.0 ! ! A18 A(6,5,14) 119.6105 -DE/DX = 0.0 ! ! A19 A(5,6,7) 121.0972 -DE/DX = 0.0 ! ! A20 A(5,6,13) 118.6681 -DE/DX = 0.0 ! ! A21 A(7,6,13) 120.2347 -DE/DX = 0.0 ! ! A22 A(6,7,8) 118.7716 -DE/DX = 0.0 ! ! A23 A(6,7,12) 120.6142 -DE/DX = 0.0 ! ! A24 A(8,7,12) 120.6142 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.0972 -DE/DX = 0.0 ! ! A26 A(7,8,11) 120.2347 -DE/DX = 0.0 ! ! A27 A(9,8,11) 118.6681 -DE/DX = 0.0 ! ! A28 A(4,9,8) 120.1093 -DE/DX = 0.0 ! ! A29 A(4,9,10) 120.2802 -DE/DX = 0.0 ! ! A30 A(8,9,10) 119.6105 -DE/DX = 0.0 ! ! A31 A(3,15,16) 109.341 -DE/DX = 0.0 ! ! A32 A(3,15,19) 126.5224 -DE/DX = 0.0 ! ! A33 A(16,15,19) 124.1366 -DE/DX = 0.0 ! ! A34 A(1,16,15) 105.4589 -DE/DX = 0.0 ! ! A35 A(1,16,17) 113.92 -DE/DX = 0.0 ! ! A36 A(1,16,18) 113.92 -DE/DX = 0.0 ! ! A37 A(15,16,17) 108.1099 -DE/DX = 0.0 ! ! A38 A(15,16,18) 108.1099 -DE/DX = 0.0 ! ! A39 A(17,16,18) 107.0603 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(16,1,2,20) 180.0 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) 122.2118 -DE/DX = 0.0 ! ! D4 D(21,1,2,20) -57.7882 -DE/DX = 0.0 ! ! D5 D(22,1,2,3) -122.2118 -DE/DX = 0.0 ! ! D6 D(22,1,2,20) 57.7882 -DE/DX = 0.0 ! ! D7 D(2,1,16,15) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,16,17) 118.3905 -DE/DX = 0.0 ! ! D9 D(2,1,16,18) -118.3905 -DE/DX = 0.0 ! ! D10 D(21,1,16,15) -118.3905 -DE/DX = 0.0 ! ! D11 D(21,1,16,17) 0.0 -DE/DX = 0.0 ! ! D12 D(21,1,16,18) 123.2191 -DE/DX = 0.0 ! ! D13 D(22,1,16,15) 118.3905 -DE/DX = 0.0 ! ! D14 D(22,1,16,17) -123.2191 -DE/DX = 0.0 ! ! D15 D(22,1,16,18) 0.0 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D17 D(1,2,3,15) 0.0 -DE/DX = 0.0 ! ! D18 D(20,2,3,4) 0.0 -DE/DX = 0.0 ! ! D19 D(20,2,3,15) 180.0 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D21 D(2,3,4,9) 0.0 -DE/DX = 0.0 ! ! D22 D(15,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(15,3,4,9) 180.0 -DE/DX = 0.0 ! ! D24 D(2,3,15,16) 0.0 -DE/DX = 0.0 ! ! D25 D(2,3,15,19) 180.0 -DE/DX = 0.0 ! ! D26 D(4,3,15,16) 180.0 -DE/DX = 0.0 ! ! D27 D(4,3,15,19) 0.0 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D29 D(3,4,5,14) 0.0 -DE/DX = 0.0 ! ! D30 D(9,4,5,6) 0.0 -DE/DX = 0.0 ! ! D31 D(9,4,5,14) 180.0 -DE/DX = 0.0 ! ! D32 D(3,4,9,8) 180.0 -DE/DX = 0.0 ! ! D33 D(3,4,9,10) 0.0 -DE/DX = 0.0 ! ! D34 D(5,4,9,8) 0.0 -DE/DX = 0.0 ! ! D35 D(5,4,9,10) 180.0 -DE/DX = 0.0 ! ! D36 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D37 D(4,5,6,13) 180.0 -DE/DX = 0.0 ! ! D38 D(14,5,6,7) 180.0 -DE/DX = 0.0 ! ! D39 D(14,5,6,13) 0.0 -DE/DX = 0.0 ! ! D40 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D41 D(5,6,7,12) 180.0 -DE/DX = 0.0 ! ! D42 D(13,6,7,8) 180.0 -DE/DX = 0.0 ! ! D43 D(13,6,7,12) 0.0 -DE/DX = 0.0 ! ! D44 D(6,7,8,9) 0.0 -DE/DX = 0.0 ! ! D45 D(6,7,8,11) 180.0 -DE/DX = 0.0 ! ! D46 D(12,7,8,9) 180.0 -DE/DX = 0.0 ! ! D47 D(12,7,8,11) 0.0 -DE/DX = 0.0 ! ! D48 D(7,8,9,4) 0.0 -DE/DX = 0.0 ! ! D49 D(7,8,9,10) 180.0 -DE/DX = 0.0 ! ! D50 D(11,8,9,4) 180.0 -DE/DX = 0.0 ! ! D51 D(11,8,9,10) 0.0 -DE/DX = 0.0 ! ! D52 D(3,15,16,1) 0.0 -DE/DX = 0.0 ! ! D53 D(3,15,16,17) -122.2118 -DE/DX = 0.0 ! ! D54 D(3,15,16,18) 122.2118 -DE/DX = 0.0 ! ! D55 D(19,15,16,1) 180.0 -DE/DX = 0.0 ! ! D56 D(19,15,16,17) 57.7882 -DE/DX = 0.0 ! ! D57 D(19,15,16,18) -57.7882 -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 0.661378D+00 0.168105D+01 0.560740D+01 x -0.176400D+00 -0.448365D+00 -0.149558D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.637420D+00 -0.162016D+01 -0.540427D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.128456D+03 0.190353D+02 0.211796D+02 aniso 0.868473D+02 0.128694D+02 0.143192D+02 xx 0.140699D+03 0.208494D+02 0.231981D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.741493D+02 0.109878D+02 0.122256D+02 zx 0.893738D+01 0.132438D+01 0.147357D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.170521D+03 0.252686D+02 0.281151D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00972511 0.00000001 0.05383853 6 -0.75385228 0.00000002 -2.70721904 7 1.44521701 -0.00000000 -4.23560618 6 1.44521701 -0.00000000 -6.96750364 6 3.72512373 -0.00000002 -8.31542129 6 3.70299072 -0.00000002 -10.94121005 6 1.44521701 -0.00000000 -12.27720989 6 -0.81255669 0.00000002 -10.94121005 6 -0.83468970 0.00000002 -8.31542129 1 -2.60954856 0.00000003 -7.32642926 1 -2.60080521 0.00000003 -11.93862523 1 1.44521701 -0.00000000 -14.32429548 1 5.49123924 -0.00000003 -11.93862523 1 5.49998259 -0.00000003 -7.32642926 6 3.64428630 -0.00000002 -2.70721904 6 2.88070892 -0.00000001 0.05383853 1 3.71654643 1.65775349 0.94982635 1 3.71654641 -1.65775352 0.94982635 8 5.80198212 -0.00000003 -3.43662234 8 -2.91154809 0.00000003 -3.43662234 1 -0.82611238 1.65775352 0.94982635 1 -0.82611241 -1.65775349 0.94982635 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.661378D+00 0.168105D+01 0.560740D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.661378D+00 0.168105D+01 0.560740D+01 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 0.128456D+03 0.190353D+02 0.211796D+02 aniso 0.868473D+02 0.128694D+02 0.143192D+02 xx 0.138226D+03 0.204829D+02 0.227903D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.741493D+02 0.109878D+02 0.122256D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.172994D+03 0.256351D+02 0.285229D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C10H9N1O2\BESSELMAN\10- Mar-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\C10H9O2N N-Phenylsuccinimide C2v planar\\0,1\C,-0.002 6388947,-0.0000000051,-0.0288306736\C,-0.0023732709,-0.0000000112,1.48 71017097\N,1.3348860544,-0.0000000039,1.9562141525\C,1.720466457,-0.00 00000069,3.3495032276\C,3.0734820127,0.0000000009,3.715165409\C,3.4327 982104,-0.000000002,5.0574620786\C,2.4698791671,-0.0000000125,6.057494 9585\C,1.1298337012,-0.0000000202,5.694787095\C,0.7479414855,-0.000000 0175,4.3587381382\H,-0.296836894,-0.0000000236,4.1048483051\H,0.358588 2884,-0.0000000285,6.4558702937\H,2.7588051238,-0.0000000147,7.1015246 247\H,4.4855942685,0.0000000042,5.3137579671\H,3.8390874374,0.00000000 91,2.9602679037\C,2.2407118137,0.0000000066,0.8663477933\C,1.461585307 6,0.0000000064,-0.4340417439\H,1.7614091296,-0.8772453659,-1.008972771 7\H,1.7614091177,0.8772453875,-1.0089727647\O,3.4441016491,0.000000014 5,0.933811685\O,-0.9998669302,-0.0000000207,2.1636406016\H,-0.55538240 61,-0.8772453842,-0.3678212483\H,-0.5553824181,0.8772453691,-0.3678212 413\\Version=ES64L-G16RevC.01\State=1-A1\HF=-591.8888256\RMSD=4.379e-0 9\RMSF=3.884e-05\ZeroPoint=0.1720819\Thermal=0.1816132\ETot=-591.70721 24\HTot=-591.7062682\GTot=-591.751984\Dipole=-0.1764002,0.,-0.6374196\ DipoleDeriv=0.0639182,0.,-0.0982115,0.,0.1118887,0.,-0.0073636,0.,-0.3 039408,2.0506249,0.,0.3308295,0.,0.2108718,0.,-0.0463195,0.,0.9754727, -1.4615826,0.,0.0183578,0.,-0.0627876,0.,0.0183578,0.,-1.4003273,0.117 4126,0.,0.2455579,0.,0.0432099,0.,0.245558,0.,0.9367768,-0.1152645,0., -0.02521,0.,-0.1123456,0.,-0.0704097,0.,-0.1904397,0.1468639,0.,0.0397 22,0.,-0.1382839,0.,0.043654,0.,-0.0269009,-0.0533273,0.,0.0191752,0., -0.1332347,0.,0.0191752,0.,0.0106555,0.0641707,0.,-0.0943092,0.,-0.138 2839,0.,-0.0982411,0.,0.0557924,-0.0929691,0.,-0.0332125,0.,-0.1123456 ,0.,0.0119871,0.,-0.2127352,0.072548,0.,0.0406208,0.,0.1385851,0.,0.02 28462,0.,0.1899328,-0.0144824,0.,0.0870333,0.,0.1320087,0.,0.0692319,0 .,-0.0317808,0.0625594,0.,-0.048104,0.,0.1372016,0.,-0.048104,0.,-0.09 79514,-0.0879618,0.,-0.0533592,0.,0.1320087,0.,-0.0355577,0.,0.0416987 ,0.0755871,0.,0.0279165,0.,0.1385851,0.,0.0456911,0.,0.1868937,1.64099 49,0.,-0.7297347,0.,0.2108718,0.,-0.3525856,0.,1.3851027,0.013245,0.,- 0.0919054,0.,0.1118887,0.,-0.1827533,0.,-0.2532675,0.0200342,0.0211589 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HO! SUCH BUGS AND GOBLINS IN MY LIFE! -- HAMLET, ACT 5, SCENE 2 Job cpu time: 0 days 0 hours 50 minutes 30.2 seconds. Elapsed time: 0 days 0 hours 50 minutes 40.8 seconds. File lengths (MBytes): RWF= 210 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 10 10:00:26 2024.