Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556294/Gau-11388.inp" -scrdir="/scratch/webmo-13362/556294/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 11389. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 24-Dec-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------- C10H13O2N phenacetin isomer 1 ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 O 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 C 7 B7 6 A6 1 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 C 7 B11 8 A10 9 D9 0 H 12 B12 7 A11 8 D10 0 H 11 B13 12 A12 7 D11 0 N 10 B14 9 A13 8 D12 0 C 15 B15 10 A14 9 D13 0 C 16 B16 15 A15 10 D14 0 H 17 B17 16 A16 15 D15 0 H 17 B18 16 A17 15 D16 0 H 17 B19 16 A18 15 D17 0 O 16 B20 17 A19 18 D18 0 H 15 B21 10 A20 9 D19 0 H 9 B22 10 A21 11 D20 0 H 8 B23 9 A22 10 D21 0 H 1 B24 2 A23 3 D22 0 H 1 B25 2 A24 3 D23 0 Variables: B1 1.54 B2 1.09 B3 1.09 B4 1.09 B5 1.5 B6 1.5 B7 1.4245 B8 1.4245 B9 1.4245 B10 1.4245 B11 1.4245 B12 1.09 B13 1.09 B14 1.52 B15 1.52 B16 1.54 B17 1.09 B18 1.09 B19 1.09 B20 1.275 B21 1.07 B22 1.09 B23 1.09 B24 1.09 B25 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 120. A13 120. A14 120. A15 120. A16 109.47122 A17 109.47122 A18 109.47122 A19 120. A20 120. A21 120. A22 120. A23 109.47122 A24 109.47122 D1 120. D2 -120. D3 180. D4 180. D5 -180. D6 -180. D7 0. D8 0. D9 0. D10 180. D11 -180. D12 -180. D13 0. D14 180. D15 -180. D16 -60. D17 60. D18 0. D19 -180. D20 180. D21 -180. D22 60. D23 -60. 9 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,6) 1.5 estimate D2E/DX2 ! ! R3 R(1,25) 1.09 estimate D2E/DX2 ! ! R4 R(1,26) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.09 estimate D2E/DX2 ! ! R6 R(2,4) 1.09 estimate D2E/DX2 ! ! R7 R(2,5) 1.09 estimate D2E/DX2 ! ! R8 R(6,7) 1.5 estimate D2E/DX2 ! ! R9 R(7,8) 1.4245 estimate D2E/DX2 ! ! R10 R(7,12) 1.4245 estimate D2E/DX2 ! ! R11 R(8,9) 1.4245 estimate D2E/DX2 ! ! R12 R(8,24) 1.09 estimate D2E/DX2 ! ! R13 R(9,10) 1.4245 estimate D2E/DX2 ! ! R14 R(9,23) 1.09 estimate D2E/DX2 ! ! R15 R(10,11) 1.4245 estimate D2E/DX2 ! ! R16 R(10,15) 1.52 estimate D2E/DX2 ! ! R17 R(11,12) 1.4245 estimate D2E/DX2 ! ! R18 R(11,14) 1.09 estimate D2E/DX2 ! ! R19 R(12,13) 1.09 estimate D2E/DX2 ! ! R20 R(15,16) 1.52 estimate D2E/DX2 ! ! R21 R(15,22) 1.07 estimate D2E/DX2 ! ! R22 R(16,17) 1.54 estimate D2E/DX2 ! ! R23 R(16,21) 1.275 estimate D2E/DX2 ! ! R24 R(17,18) 1.09 estimate D2E/DX2 ! ! R25 R(17,19) 1.09 estimate D2E/DX2 ! ! R26 R(17,20) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,25) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,26) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,25) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,26) 109.4712 estimate D2E/DX2 ! ! A6 A(25,1,26) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A13 A(1,6,7) 120.0 estimate D2E/DX2 ! ! A14 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A15 A(6,7,12) 120.0 estimate D2E/DX2 ! ! A16 A(8,7,12) 120.0 estimate D2E/DX2 ! ! A17 A(7,8,9) 120.0 estimate D2E/DX2 ! ! A18 A(7,8,24) 120.0 estimate D2E/DX2 ! ! A19 A(9,8,24) 120.0 estimate D2E/DX2 ! ! A20 A(8,9,10) 120.0 estimate D2E/DX2 ! ! A21 A(8,9,23) 120.0 estimate D2E/DX2 ! ! A22 A(10,9,23) 120.0 estimate D2E/DX2 ! ! A23 A(9,10,11) 120.0 estimate D2E/DX2 ! ! A24 A(9,10,15) 120.0 estimate D2E/DX2 ! ! A25 A(11,10,15) 120.0 estimate D2E/DX2 ! ! A26 A(10,11,12) 120.0 estimate D2E/DX2 ! ! A27 A(10,11,14) 120.0 estimate D2E/DX2 ! ! A28 A(12,11,14) 120.0 estimate D2E/DX2 ! ! A29 A(7,12,11) 120.0 estimate D2E/DX2 ! ! A30 A(7,12,13) 120.0 estimate D2E/DX2 ! ! A31 A(11,12,13) 120.0 estimate D2E/DX2 ! ! A32 A(10,15,16) 120.0 estimate D2E/DX2 ! ! A33 A(10,15,22) 120.0 estimate D2E/DX2 ! ! A34 A(16,15,22) 120.0 estimate D2E/DX2 ! ! A35 A(15,16,17) 120.0 estimate D2E/DX2 ! ! A36 A(15,16,21) 120.0 estimate D2E/DX2 ! ! A37 A(17,16,21) 120.0 estimate D2E/DX2 ! ! A38 A(16,17,18) 109.4712 estimate D2E/DX2 ! ! A39 A(16,17,19) 109.4712 estimate D2E/DX2 ! ! A40 A(16,17,20) 109.4712 estimate D2E/DX2 ! ! A41 A(18,17,19) 109.4712 estimate D2E/DX2 ! ! A42 A(18,17,20) 109.4712 estimate D2E/DX2 ! ! A43 A(19,17,20) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 60.0 estimate D2E/DX2 ! ! D4 D(25,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(25,1,2,4) 180.0 estimate D2E/DX2 ! ! D6 D(25,1,2,5) -60.0 estimate D2E/DX2 ! ! D7 D(26,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(26,1,2,4) 60.0 estimate D2E/DX2 ! ! D9 D(26,1,2,5) -180.0 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D11 D(25,1,6,7) -60.0 estimate D2E/DX2 ! ! D12 D(26,1,6,7) 60.0 estimate D2E/DX2 ! ! D13 D(1,6,7,8) 180.0 estimate D2E/DX2 ! ! D14 D(1,6,7,12) 0.0 estimate D2E/DX2 ! ! D15 D(6,7,8,9) 180.0 estimate D2E/DX2 ! ! D16 D(6,7,8,24) 0.0 estimate D2E/DX2 ! ! D17 D(12,7,8,9) 0.0 estimate D2E/DX2 ! ! D18 D(12,7,8,24) 180.0 estimate D2E/DX2 ! ! D19 D(6,7,12,11) 180.0 estimate D2E/DX2 ! ! D20 D(6,7,12,13) 0.0 estimate D2E/DX2 ! ! D21 D(8,7,12,11) 0.0 estimate D2E/DX2 ! ! D22 D(8,7,12,13) 180.0 estimate D2E/DX2 ! ! D23 D(7,8,9,10) 0.0 estimate D2E/DX2 ! ! D24 D(7,8,9,23) 180.0 estimate D2E/DX2 ! ! D25 D(24,8,9,10) -180.0 estimate D2E/DX2 ! ! D26 D(24,8,9,23) 0.0 estimate D2E/DX2 ! ! D27 D(8,9,10,11) 0.0 estimate D2E/DX2 ! ! D28 D(8,9,10,15) 180.0 estimate D2E/DX2 ! ! D29 D(23,9,10,11) 180.0 estimate D2E/DX2 ! ! D30 D(23,9,10,15) 0.0 estimate D2E/DX2 ! ! D31 D(9,10,11,12) 0.0 estimate D2E/DX2 ! ! D32 D(9,10,11,14) 180.0 estimate D2E/DX2 ! ! D33 D(15,10,11,12) 180.0 estimate D2E/DX2 ! ! D34 D(15,10,11,14) 0.0 estimate D2E/DX2 ! ! D35 D(9,10,15,16) 0.0 estimate D2E/DX2 ! ! D36 D(9,10,15,22) 180.0 estimate D2E/DX2 ! ! D37 D(11,10,15,16) 180.0 estimate D2E/DX2 ! ! D38 D(11,10,15,22) 0.0 estimate D2E/DX2 ! ! D39 D(10,11,12,7) 0.0 estimate D2E/DX2 ! ! D40 D(10,11,12,13) 180.0 estimate D2E/DX2 ! ! D41 D(14,11,12,7) 180.0 estimate D2E/DX2 ! ! D42 D(14,11,12,13) 0.0 estimate D2E/DX2 ! ! D43 D(10,15,16,17) 180.0 estimate D2E/DX2 ! ! D44 D(10,15,16,21) 0.0 estimate D2E/DX2 ! ! D45 D(22,15,16,17) 0.0 estimate D2E/DX2 ! ! D46 D(22,15,16,21) 180.0 estimate D2E/DX2 ! ! D47 D(15,16,17,18) 180.0 estimate D2E/DX2 ! ! D48 D(15,16,17,19) -60.0 estimate D2E/DX2 ! ! D49 D(15,16,17,20) 60.0 estimate D2E/DX2 ! ! D50 D(21,16,17,18) 0.0 estimate D2E/DX2 ! ! D51 D(21,16,17,19) 120.0 estimate D2E/DX2 ! ! D52 D(21,16,17,20) -120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 131 maximum allowed number of steps= 156. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 1 0 1.027662 0.000000 1.903333 4 1 0 -0.513831 0.889981 1.903333 5 1 0 -0.513831 -0.889981 1.903333 6 8 0 -1.414214 0.000000 -0.500000 7 6 0 -1.688308 0.000000 -1.974745 8 6 0 -3.031339 0.000000 -2.449578 9 6 0 -3.291637 0.000000 -3.850094 10 6 0 -2.208904 0.000000 -4.775777 11 6 0 -0.865872 0.000000 -4.300944 12 6 0 -0.605574 0.000000 -2.900428 13 1 0 0.422088 0.000000 -2.537094 14 1 0 -0.037385 0.000000 -5.009258 15 7 0 -2.486652 0.000000 -6.270185 16 6 0 -3.919722 0.000000 -6.776852 17 6 0 -4.201125 0.000000 -8.290923 18 1 0 -5.277876 0.000000 -8.460355 19 1 0 -3.762337 0.889981 -8.742031 20 1 0 -3.762337 -0.889981 -8.742031 21 8 0 -4.888824 0.000000 -5.948319 22 1 0 -1.673367 0.000000 -6.965503 23 1 0 -4.319299 0.000000 -4.213428 24 1 0 -3.859826 -0.000000 -1.741264 25 1 0 0.513831 -0.889981 -0.363333 26 1 0 0.513831 0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 2.163046 1.090000 0.000000 4 H 2.163046 1.090000 1.779963 0.000000 5 H 2.163046 1.090000 1.779963 1.779963 0.000000 6 O 1.500000 2.482257 3.426188 2.716389 2.716389 7 C 2.598076 3.899207 4.734552 4.148609 4.148609 8 C 3.897365 5.010564 5.951750 5.106638 5.106638 9 C 5.065383 6.315694 7.194322 6.450597 6.450597 10 C 5.261872 6.690911 7.421986 6.948083 6.948083 11 C 4.387237 5.904774 6.486796 6.277663 6.277663 12 C 2.962972 4.481531 5.073813 4.886369 4.886369 13 H 2.571965 4.098885 4.481531 4.624436 4.624436 14 H 5.009398 6.549365 6.994158 6.985914 6.985914 15 N 6.745270 8.196489 8.897011 8.455205 8.455205 16 C 7.828789 9.194251 9.991107 9.366844 9.366844 17 C 9.294561 10.690954 11.457010 10.877089 10.877089 18 H 9.971639 11.307656 12.131193 11.440902 11.440902 19 H 9.558784 10.984872 11.707260 11.129986 11.271417 20 H 9.558784 10.984872 11.707260 11.271417 11.129986 21 O 7.699551 8.942903 9.831238 9.032224 9.032224 22 H 7.163686 8.668549 9.271020 8.988484 8.988484 23 H 6.034013 7.194322 8.124331 7.258679 7.258679 24 H 4.234413 5.066058 6.096772 5.027011 5.027011 25 H 1.090000 2.163046 2.488748 3.059760 2.488748 26 H 1.090000 2.163046 2.488748 2.488748 3.059760 6 7 8 9 10 6 O 0.000000 7 C 1.500000 0.000000 8 C 2.532973 1.424500 0.000000 9 C 3.840293 2.467306 1.424500 0.000000 10 C 4.349000 2.849000 2.467306 1.424500 0.000000 11 C 3.840293 2.467306 2.849000 2.467306 1.424500 12 C 2.532973 1.424500 2.467306 2.849000 2.467306 13 H 2.742582 2.184034 3.454536 3.939000 3.454536 14 H 4.714771 3.454536 3.939000 3.454536 2.184034 15 N 5.869000 4.369000 3.859238 2.550459 1.520000 16 C 6.758435 5.295228 4.417524 2.993393 2.632717 17 C 8.274380 6.797673 5.957324 4.533005 4.040446 18 H 8.848454 7.412702 6.416882 5.019925 4.795280 19 H 8.616080 7.133711 6.396983 4.994464 4.351597 20 H 8.616080 7.133711 6.396983 4.994464 4.351597 21 O 6.461973 5.102214 3.961241 2.636959 2.925205 22 H 6.470695 4.990781 4.715683 3.510637 2.254263 23 H 4.714771 3.454536 2.184034 1.090000 2.184034 24 H 2.742582 2.184034 1.090000 2.184034 3.454536 25 H 2.127933 2.870214 4.208648 5.237476 5.260704 26 H 2.127933 2.870214 4.208648 5.237476 5.260704 11 12 13 14 15 11 C 0.000000 12 C 1.424500 0.000000 13 H 2.184034 1.090000 0.000000 14 H 1.090000 2.184034 2.514500 0.000000 15 N 2.550459 3.859238 4.732519 2.754786 0.000000 16 C 3.931427 5.100024 6.068513 4.265785 1.520000 17 C 5.200370 6.479617 7.381101 5.301514 2.650057 18 H 6.063537 7.262452 8.220378 6.274776 3.547926 19 H 5.376322 6.699370 7.536758 5.347983 2.920524 20 H 5.376322 6.699370 7.536758 5.347983 2.920524 21 O 4.347181 5.256983 6.312070 4.941486 2.423639 22 H 2.784228 4.202978 4.899157 2.550163 1.070000 23 H 3.454536 3.939000 5.029000 4.355242 2.754786 24 H 3.939000 3.454536 4.355242 5.029000 4.732519 25 H 4.266195 2.912384 2.350685 4.762407 6.684749 26 H 4.266195 2.912384 2.350685 4.762407 6.684749 16 17 18 19 20 16 C 0.000000 17 C 1.540000 0.000000 18 H 2.163046 1.090000 0.000000 19 H 2.163046 1.090000 1.779963 0.000000 20 H 2.163046 1.090000 1.779963 1.779963 0.000000 21 O 1.275000 2.441460 2.541985 3.140998 3.140998 22 H 2.254263 2.854172 3.902188 2.883039 2.883039 23 H 2.594380 4.079208 4.353764 4.648712 4.648712 24 H 5.035944 6.558546 6.867100 7.057784 7.057784 25 H 7.847399 9.266583 9.994884 9.573738 9.406816 26 H 7.847399 9.266583 9.994884 9.406816 9.573738 21 22 23 24 25 21 O 0.000000 22 H 3.372510 0.000000 23 H 1.825981 3.817705 0.000000 24 H 4.331068 5.663328 2.514500 0.000000 25 H 7.821304 7.011744 6.242951 4.671149 0.000000 26 H 7.821304 7.011744 6.242951 4.671149 1.779963 26 26 H 0.000000 Stoichiometry C10H13NO2 Framework group CS[SG(C10H7NO2),X(H6)] Deg. of freedom 46 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.483289 3.873566 0.000000 2 6 0 -1.201886 5.387638 0.000000 3 1 0 -2.145853 5.932638 0.000000 4 1 0 -0.630314 5.650962 0.889981 5 1 0 -0.630314 5.650962 -0.889981 6 8 0 -0.184251 3.123566 0.000000 7 6 0 -0.184251 1.623566 0.000000 8 6 0 1.049402 0.911316 0.000000 9 6 0 1.049402 -0.513184 0.000000 10 6 0 -0.184251 -1.225434 -0.000000 11 6 0 -1.417904 -0.513184 -0.000000 12 6 0 -1.417904 0.911316 -0.000000 13 1 0 -2.361872 1.456316 -0.000000 14 1 0 -2.361872 -1.058184 -0.000000 15 7 0 -0.184251 -2.745434 -0.000000 16 6 0 1.132108 -3.505434 -0.000000 17 6 0 1.132108 -5.045434 -0.000000 18 1 0 2.159770 -5.408767 -0.000000 19 1 0 0.618277 -5.408767 0.889981 20 1 0 0.618277 -5.408767 -0.889981 21 8 0 2.236290 -2.867934 -0.000000 22 1 0 -1.110898 -3.280434 -0.000000 23 1 0 1.993370 -1.058184 0.000000 24 1 0 1.993370 1.456316 0.000000 25 1 0 -2.054860 3.610242 -0.889981 26 1 0 -2.054860 3.610242 0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1580742 0.2803908 0.2587895 Standard basis: 6-31G(d) (6D, 7F) There are 163 symmetry adapted cartesian basis functions of A' symmetry. There are 58 symmetry adapted cartesian basis functions of A" symmetry. There are 163 symmetry adapted basis functions of A' symmetry. There are 58 symmetry adapted basis functions of A" symmetry. 221 basis functions, 416 primitive gaussians, 221 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 725.9456260451 Hartrees. NAtoms= 26 NActive= 26 NUniq= 23 SFac= 1.28D+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= 221 RedAO= T EigKep= 4.94D-04 NBF= 163 58 NBsUse= 221 1.00D-06 EigRej= -1.00D+00 NBFU= 163 58 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=459311330. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -594.049148106 A.U. after 16 cycles NFock= 16 Conv=0.36D-08 -V/T= 2.0118 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.15610 -19.13088 -14.38245 -10.31699 -10.24693 Alpha occ. eigenvalues -- -10.23902 -10.23878 -10.20764 -10.19979 -10.19460 Alpha occ. eigenvalues -- -10.18952 -10.18162 -10.18010 -1.01316 -0.98956 Alpha occ. eigenvalues -- -0.88810 -0.82402 -0.75967 -0.74814 -0.73382 Alpha occ. eigenvalues -- -0.70630 -0.62540 -0.60193 -0.58376 -0.55924 Alpha occ. eigenvalues -- -0.51798 -0.49167 -0.48085 -0.46725 -0.45025 Alpha occ. eigenvalues -- -0.44483 -0.43750 -0.42472 -0.41639 -0.39891 Alpha occ. eigenvalues -- -0.39582 -0.38336 -0.37999 -0.37263 -0.37247 Alpha occ. eigenvalues -- -0.35072 -0.34862 -0.31054 -0.30747 -0.26676 Alpha occ. eigenvalues -- -0.24941 -0.24109 -0.19942 Alpha virt. eigenvalues -- -0.01455 -0.00136 0.02882 0.05554 0.08049 Alpha virt. eigenvalues -- 0.09991 0.11042 0.11565 0.13685 0.14406 Alpha virt. eigenvalues -- 0.15635 0.15830 0.15922 0.16210 0.16882 Alpha virt. eigenvalues -- 0.17298 0.19276 0.19423 0.20117 0.21212 Alpha virt. eigenvalues -- 0.22616 0.23716 0.27133 0.31241 0.32053 Alpha virt. eigenvalues -- 0.32564 0.34164 0.37221 0.48328 0.50285 Alpha virt. eigenvalues -- 0.52039 0.52303 0.52855 0.53725 0.54666 Alpha virt. eigenvalues -- 0.54905 0.55266 0.56473 0.57299 0.58504 Alpha virt. eigenvalues -- 0.58783 0.59026 0.59606 0.60494 0.61461 Alpha virt. eigenvalues -- 0.62046 0.62397 0.63733 0.65323 0.67317 Alpha virt. eigenvalues -- 0.68707 0.72553 0.73186 0.76971 0.77237 Alpha virt. eigenvalues -- 0.80664 0.81678 0.81826 0.84305 0.85670 Alpha virt. eigenvalues -- 0.86153 0.87492 0.87509 0.88713 0.89042 Alpha virt. eigenvalues -- 0.90269 0.91325 0.92375 0.93795 0.93997 Alpha virt. eigenvalues -- 0.95951 0.97337 0.98362 0.99825 1.02111 Alpha virt. eigenvalues -- 1.02210 1.06555 1.08202 1.10796 1.12140 Alpha virt. eigenvalues -- 1.15734 1.16848 1.20663 1.24347 1.25503 Alpha virt. eigenvalues -- 1.26871 1.32227 1.33365 1.36400 1.37713 Alpha virt. eigenvalues -- 1.38579 1.40757 1.43339 1.44110 1.45998 Alpha virt. eigenvalues -- 1.46154 1.47505 1.50733 1.51818 1.52280 Alpha virt. eigenvalues -- 1.57188 1.62694 1.65208 1.68777 1.73191 Alpha virt. eigenvalues -- 1.74639 1.76711 1.77573 1.79570 1.80383 Alpha virt. eigenvalues -- 1.84096 1.87110 1.87276 1.91444 1.91912 Alpha virt. eigenvalues -- 1.92934 1.93277 1.95850 1.97374 1.98731 Alpha virt. eigenvalues -- 2.00061 2.01203 2.04103 2.06341 2.10810 Alpha virt. eigenvalues -- 2.11769 2.12188 2.12258 2.12993 2.14882 Alpha virt. eigenvalues -- 2.23156 2.24467 2.24823 2.27486 2.28283 Alpha virt. eigenvalues -- 2.31491 2.31727 2.34273 2.35025 2.35448 Alpha virt. eigenvalues -- 2.40007 2.45014 2.46071 2.54451 2.55311 Alpha virt. eigenvalues -- 2.57591 2.60218 2.60977 2.65074 2.68123 Alpha virt. eigenvalues -- 2.71618 2.75274 2.76816 2.84856 2.87979 Alpha virt. eigenvalues -- 2.92256 2.97302 2.99679 3.13931 3.34673 Alpha virt. eigenvalues -- 3.91850 4.03295 4.03981 4.07110 4.11407 Alpha virt. eigenvalues -- 4.13204 4.17357 4.22457 4.33189 4.37530 Alpha virt. eigenvalues -- 4.42278 4.44906 4.72347 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.811545 0.377882 -0.027205 -0.030208 -0.030208 0.217924 2 C 0.377882 5.083024 0.362548 0.374268 0.374268 -0.036973 3 H -0.027205 0.362548 0.567522 -0.027280 -0.027280 0.002385 4 H -0.030208 0.374268 -0.027280 0.545479 -0.028905 0.001968 5 H -0.030208 0.374268 -0.027280 -0.028905 0.545479 0.001968 6 O 0.217924 -0.036973 0.002385 0.001968 0.001968 8.302154 7 C -0.020006 0.002139 -0.000076 0.000035 0.000035 0.231804 8 C 0.001694 -0.000067 0.000001 -0.000007 -0.000007 -0.037835 9 C -0.000064 0.000001 -0.000000 -0.000000 -0.000000 0.002189 10 C -0.000003 -0.000000 -0.000000 0.000000 0.000000 -0.000009 11 C 0.000401 -0.000002 -0.000000 -0.000000 -0.000000 0.003420 12 C -0.006230 0.000316 0.000008 -0.000001 -0.000001 -0.043178 13 H 0.005440 -0.000204 0.000023 0.000010 0.000010 -0.008496 14 H -0.000005 -0.000000 0.000000 0.000000 0.000000 -0.000030 15 N -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 16 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 17 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 19 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 20 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 21 O -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 22 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000001 -0.000000 0.000000 -0.000000 -0.000000 -0.000021 24 H -0.000192 -0.000007 0.000000 0.000003 0.000003 -0.000038 25 H 0.360023 -0.040190 -0.000092 0.005661 -0.006789 -0.034278 26 H 0.360023 -0.040190 -0.000092 -0.006789 0.005661 -0.034278 7 8 9 10 11 12 1 C -0.020006 0.001694 -0.000064 -0.000003 0.000401 -0.006230 2 C 0.002139 -0.000067 0.000001 -0.000000 -0.000002 0.000316 3 H -0.000076 0.000001 -0.000000 -0.000000 -0.000000 0.000008 4 H 0.000035 -0.000007 -0.000000 0.000000 -0.000000 -0.000001 5 H 0.000035 -0.000007 -0.000000 0.000000 -0.000000 -0.000001 6 O 0.231804 -0.037835 0.002189 -0.000009 0.003420 -0.043178 7 C 4.580748 0.510870 -0.013269 -0.030816 -0.009753 0.465858 8 C 0.510870 5.035382 0.463949 -0.024905 -0.036635 -0.051067 9 C -0.013269 0.463949 5.046370 0.546364 -0.049443 -0.039632 10 C -0.030816 -0.024905 0.546364 4.566959 0.516679 -0.014115 11 C -0.009753 -0.036635 -0.049443 0.516679 5.030482 0.476600 12 C 0.465858 -0.051067 -0.039632 -0.014115 0.476600 5.070177 13 H -0.042691 0.004549 0.000385 0.003220 -0.041043 0.354014 14 H 0.002994 0.000353 0.005231 -0.040760 0.345705 -0.035610 15 N 0.000116 0.003876 -0.047308 0.228853 -0.049067 0.003937 16 C -0.000013 0.000346 -0.000130 -0.021640 0.001983 -0.000027 17 C 0.000000 0.000005 -0.000045 0.001990 -0.000102 0.000000 18 H 0.000000 -0.000000 -0.000001 -0.000033 0.000001 -0.000000 19 H 0.000000 -0.000000 0.000002 -0.000014 0.000002 -0.000000 20 H 0.000000 -0.000000 0.000002 -0.000014 0.000002 -0.000000 21 O -0.000022 0.001738 -0.036494 -0.003700 0.000254 -0.000001 22 H -0.000013 -0.000016 0.002945 -0.022431 -0.001880 -0.000036 23 H 0.003044 -0.034193 0.336640 -0.027037 0.004725 0.000072 24 H -0.037408 0.351895 -0.041269 0.003443 0.000126 0.006163 25 H -0.003246 0.000058 -0.000003 -0.000001 -0.000125 0.002540 26 H -0.003246 0.000058 -0.000003 -0.000001 -0.000125 0.002540 13 14 15 16 17 18 1 C 0.005440 -0.000005 -0.000000 -0.000000 -0.000000 0.000000 2 C -0.000204 -0.000000 -0.000000 0.000000 -0.000000 0.000000 3 H 0.000023 0.000000 -0.000000 -0.000000 -0.000000 0.000000 4 H 0.000010 0.000000 0.000000 -0.000000 0.000000 -0.000000 5 H 0.000010 0.000000 0.000000 -0.000000 0.000000 -0.000000 6 O -0.008496 -0.000030 0.000000 0.000000 0.000000 -0.000000 7 C -0.042691 0.002994 0.000116 -0.000013 0.000000 0.000000 8 C 0.004549 0.000353 0.003876 0.000346 0.000005 -0.000000 9 C 0.000385 0.005231 -0.047308 -0.000130 -0.000045 -0.000001 10 C 0.003220 -0.040760 0.228853 -0.021640 0.001990 -0.000033 11 C -0.041043 0.345705 -0.049067 0.001983 -0.000102 0.000001 12 C 0.354014 -0.035610 0.003937 -0.000027 0.000000 -0.000000 13 H 0.589041 -0.004993 -0.000066 0.000000 -0.000000 0.000000 14 H -0.004993 0.605157 -0.006769 0.000068 0.000004 0.000000 15 N -0.000066 -0.006769 7.228135 0.243956 -0.085898 0.003247 16 C 0.000000 0.000068 0.243956 4.414132 0.339975 -0.019247 17 C -0.000000 0.000004 -0.085898 0.339975 5.264610 0.361667 18 H 0.000000 0.000000 0.003247 -0.019247 0.361667 0.491528 19 H 0.000000 -0.000001 0.002931 -0.024108 0.354179 -0.021439 20 H 0.000000 -0.000001 0.002931 -0.024108 0.354179 -0.021439 21 O -0.000000 0.000004 -0.070350 0.514404 -0.065187 0.004651 22 H -0.000002 0.004733 0.286448 -0.014519 0.003001 -0.000151 23 H 0.000006 -0.000131 -0.008292 -0.004935 0.000695 0.000022 24 H -0.000131 0.000012 -0.000062 0.000004 -0.000000 0.000000 25 H 0.002827 0.000002 0.000000 0.000000 0.000000 -0.000000 26 H 0.002827 0.000002 0.000000 0.000000 0.000000 -0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 -0.000000 -0.000000 0.000001 -0.000192 2 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000007 3 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 4 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000003 5 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000003 6 O -0.000000 -0.000000 0.000000 -0.000000 -0.000021 -0.000038 7 C 0.000000 0.000000 -0.000022 -0.000013 0.003044 -0.037408 8 C -0.000000 -0.000000 0.001738 -0.000016 -0.034193 0.351895 9 C 0.000002 0.000002 -0.036494 0.002945 0.336640 -0.041269 10 C -0.000014 -0.000014 -0.003700 -0.022431 -0.027037 0.003443 11 C 0.000002 0.000002 0.000254 -0.001880 0.004725 0.000126 12 C -0.000000 -0.000000 -0.000001 -0.000036 0.000072 0.006163 13 H 0.000000 0.000000 -0.000000 -0.000002 0.000006 -0.000131 14 H -0.000001 -0.000001 0.000004 0.004733 -0.000131 0.000012 15 N 0.002931 0.002931 -0.070350 0.286448 -0.008292 -0.000062 16 C -0.024108 -0.024108 0.514404 -0.014519 -0.004935 0.000004 17 C 0.354179 0.354179 -0.065187 0.003001 0.000695 -0.000000 18 H -0.021439 -0.021439 0.004651 -0.000151 0.000022 0.000000 19 H 0.535382 -0.025727 0.001144 0.000148 -0.000021 -0.000000 20 H -0.025727 0.535382 0.001144 0.000148 -0.000021 -0.000000 21 O 0.001144 0.001144 8.104563 0.002205 0.031822 0.000021 22 H 0.000148 0.000148 0.002205 0.415191 -0.000150 0.000002 23 H -0.000021 -0.000021 0.031822 -0.000150 0.480656 -0.004785 24 H -0.000000 -0.000000 0.000021 0.000002 -0.004785 0.574313 25 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000017 26 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000017 25 26 1 C 0.360023 0.360023 2 C -0.040190 -0.040190 3 H -0.000092 -0.000092 4 H 0.005661 -0.006789 5 H -0.006789 0.005661 6 O -0.034278 -0.034278 7 C -0.003246 -0.003246 8 C 0.000058 0.000058 9 C -0.000003 -0.000003 10 C -0.000001 -0.000001 11 C -0.000125 -0.000125 12 C 0.002540 0.002540 13 H 0.002827 0.002827 14 H 0.000002 0.000002 15 N 0.000000 0.000000 16 C 0.000000 0.000000 17 C 0.000000 0.000000 18 H -0.000000 -0.000000 19 H 0.000000 -0.000000 20 H -0.000000 0.000000 21 O -0.000000 -0.000000 22 H 0.000000 0.000000 23 H -0.000000 -0.000000 24 H 0.000017 0.000017 25 H 0.628827 -0.057052 26 H -0.057052 0.628827 Mulliken charges: 1 1 C -0.020812 2 C -0.456814 3 H 0.149539 4 H 0.165766 5 H 0.165766 6 O -0.568675 7 C 0.362918 8 C -0.190039 9 C -0.176416 10 C 0.317969 11 C -0.192203 12 C -0.192325 13 H 0.135275 14 H 0.124035 15 N -0.736616 16 C 0.593860 17 C -0.529074 18 H 0.201195 19 H 0.177522 20 H 0.177522 21 O -0.486196 22 H 0.324379 23 H 0.221905 24 H 0.147874 25 H 0.141823 26 H 0.141823 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.262834 2 C 0.024258 6 O -0.568675 7 C 0.362918 8 C -0.042165 9 C 0.045489 10 C 0.317969 11 C -0.068168 12 C -0.057051 15 N -0.412237 16 C 0.593860 17 C 0.027165 21 O -0.486196 Electronic spatial extent (au): = 4137.7512 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8896 Y= -1.9702 Z= -0.0000 Tot= 4.3601 Quadrupole moment (field-independent basis, Debye-Ang): XX= -75.0290 YY= -54.1065 ZZ= -79.5771 XY= 0.7312 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4581 YY= 15.4644 ZZ= -10.0063 XY= 0.7312 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.4546 YYY= -68.3078 ZZZ= -0.0000 XYY= -31.8135 XXY= 19.3283 XXZ= -0.0000 XZZ= 3.1369 YZZ= -0.6495 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -792.6302 YYYY= -3905.6528 ZZZZ= -97.3078 XXXY= 582.6784 XXXZ= 0.0000 YYYX= 418.5795 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -847.8975 XXZZ= -152.9781 YYZZ= -764.4994 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 181.6717 N-N= 7.259456260451D+02 E-N=-2.833673807176D+03 KE= 5.870977656819D+02 Symmetry A' KE= 5.630883639105D+02 Symmetry A" KE= 2.400940177141D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027633992 -0.000000000 -0.007244264 2 6 -0.011019753 -0.000000000 -0.018387938 3 1 0.002996915 0.000000000 0.000606063 4 1 -0.001019615 0.001261491 0.003308309 5 1 -0.001019615 -0.001261491 0.003308309 6 8 0.003666664 0.000000000 -0.038760019 7 6 0.025585509 0.000000000 0.032244533 8 6 0.021358669 0.000000000 -0.007261237 9 6 0.015548233 0.000000000 0.021356646 10 6 -0.002435668 0.000000000 -0.030392078 11 6 -0.017346601 -0.000000000 0.011351249 12 6 -0.020173244 -0.000000000 -0.007930492 13 1 -0.004026393 -0.000000000 -0.003344886 14 1 -0.001039014 -0.000000000 0.002076645 15 7 -0.038732443 -0.000000000 0.000165775 16 6 -0.002164578 -0.000000000 0.063163043 17 6 0.014587046 0.000000000 0.018142770 18 1 0.000145218 -0.000000000 0.004102025 19 1 0.002269628 0.001686718 -0.004120777 20 1 0.002269628 -0.001686718 -0.004120777 21 8 0.052952370 0.000000000 -0.064456722 22 1 -0.033037270 -0.000000000 0.029613443 23 1 0.012214944 0.000000000 0.007109355 24 1 0.003239865 0.000000000 -0.001975779 25 1 0.001406747 -0.003020604 -0.004276599 26 1 0.001406747 0.003020604 -0.004276599 ------------------------------------------------------------------- Cartesian Forces: Max 0.064456722 RMS 0.017132315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082134047 RMS 0.018557810 Search for a local minimum. Step number 1 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00234 0.00237 Eigenvalues --- 0.00237 0.00369 0.00369 0.01289 0.01517 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.05007 0.05720 0.05720 Eigenvalues --- 0.05774 0.07243 0.07243 0.10955 0.13589 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22000 0.22065 0.22978 Eigenvalues --- 0.24000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.28519 0.28519 0.30367 0.30367 Eigenvalues --- 0.32377 0.32377 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.37230 Eigenvalues --- 0.38396 0.38761 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.74643 RFO step: Lambda=-9.88576729D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.598 Iteration 1 RMS(Cart)= 0.18880563 RMS(Int)= 0.00871134 Iteration 2 RMS(Cart)= 0.01921390 RMS(Int)= 0.00003213 Iteration 3 RMS(Cart)= 0.00002909 RMS(Int)= 0.00002726 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002726 ClnCor: largest displacement from symmetrization is 1.80D-09 for atom 26. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01117 0.00000 -0.01740 -0.01740 2.89278 R2 2.83459 -0.04188 0.00000 -0.05929 -0.05929 2.77530 R3 2.05980 0.00455 0.00000 0.00610 0.00610 2.06590 R4 2.05980 0.00455 0.00000 0.00610 0.00610 2.06590 R5 2.05980 0.00303 0.00000 0.00405 0.00405 2.06385 R6 2.05980 0.00261 0.00000 0.00350 0.00350 2.06330 R7 2.05980 0.00261 0.00000 0.00350 0.00350 2.06330 R8 2.83459 -0.07032 0.00000 -0.09957 -0.09957 2.73502 R9 2.69191 -0.03274 0.00000 -0.03820 -0.03819 2.65372 R10 2.69191 -0.02888 0.00000 -0.03383 -0.03382 2.65810 R11 2.69191 -0.02592 0.00000 -0.02992 -0.02992 2.66199 R12 2.05980 -0.00375 0.00000 -0.00502 -0.00502 2.05479 R13 2.69191 -0.01590 0.00000 -0.01803 -0.01804 2.67388 R14 2.05980 -0.01389 0.00000 -0.01859 -0.01859 2.04121 R15 2.69191 -0.02316 0.00000 -0.02654 -0.02654 2.66537 R16 2.87238 -0.04146 0.00000 -0.06164 -0.06164 2.81075 R17 2.69191 -0.02811 0.00000 -0.03266 -0.03265 2.65926 R18 2.05980 -0.00214 0.00000 -0.00286 -0.00286 2.05694 R19 2.05980 -0.00491 0.00000 -0.00657 -0.00657 2.05323 R20 2.87238 -0.07029 0.00000 -0.10450 -0.10450 2.76789 R21 2.02201 -0.04435 0.00000 -0.05633 -0.05633 1.96567 R22 2.91018 -0.01729 0.00000 -0.02694 -0.02694 2.88324 R23 2.40940 -0.08213 0.00000 -0.05815 -0.05815 2.35126 R24 2.05980 -0.00078 0.00000 -0.00105 -0.00105 2.05876 R25 2.05980 0.00400 0.00000 0.00535 0.00535 2.06515 R26 2.05980 0.00400 0.00000 0.00535 0.00535 2.06515 A1 1.91063 -0.01429 0.00000 -0.02741 -0.02735 1.88328 A2 1.91063 0.00584 0.00000 0.01304 0.01297 1.92360 A3 1.91063 0.00584 0.00000 0.01304 0.01297 1.92360 A4 1.91063 0.00278 0.00000 0.00256 0.00264 1.91327 A5 1.91063 0.00278 0.00000 0.00256 0.00264 1.91327 A6 1.91063 -0.00295 0.00000 -0.00379 -0.00393 1.90670 A7 1.91063 -0.00190 0.00000 -0.00472 -0.00471 1.90592 A8 1.91063 0.00339 0.00000 0.00801 0.00799 1.91862 A9 1.91063 0.00339 0.00000 0.00801 0.00799 1.91862 A10 1.91063 -0.00102 0.00000 -0.00269 -0.00268 1.90796 A11 1.91063 -0.00102 0.00000 -0.00269 -0.00268 1.90796 A12 1.91063 -0.00285 0.00000 -0.00592 -0.00596 1.90467 A13 2.09440 -0.02209 0.00000 -0.03789 -0.03789 2.05650 A14 2.09440 -0.01675 0.00000 -0.02817 -0.02817 2.06622 A15 2.09440 0.01411 0.00000 0.02478 0.02477 2.11917 A16 2.09440 0.00264 0.00000 0.00339 0.00340 2.09780 A17 2.09440 0.00222 0.00000 0.00374 0.00374 2.09814 A18 2.09440 -0.00173 0.00000 -0.00331 -0.00331 2.09109 A19 2.09440 -0.00049 0.00000 -0.00043 -0.00043 2.09396 A20 2.09440 -0.00069 0.00000 -0.00061 -0.00062 2.09377 A21 2.09440 -0.00236 0.00000 -0.00596 -0.00595 2.08844 A22 2.09440 0.00306 0.00000 0.00657 0.00658 2.10097 A23 2.09440 -0.00736 0.00000 -0.01172 -0.01173 2.08266 A24 2.09440 0.04328 0.00000 0.07379 0.07380 2.16819 A25 2.09440 -0.03592 0.00000 -0.06207 -0.06206 2.03233 A26 2.09440 0.00580 0.00000 0.01105 0.01105 2.10544 A27 2.09440 -0.00197 0.00000 -0.00337 -0.00337 2.09102 A28 2.09440 -0.00383 0.00000 -0.00767 -0.00767 2.08672 A29 2.09440 -0.00260 0.00000 -0.00585 -0.00583 2.08857 A30 2.09440 0.00317 0.00000 0.00724 0.00723 2.10162 A31 2.09440 -0.00056 0.00000 -0.00139 -0.00140 2.09300 A32 2.09440 0.07019 0.00000 0.13172 0.13172 2.22611 A33 2.09440 -0.03614 0.00000 -0.06829 -0.06829 2.02610 A34 2.09440 -0.03404 0.00000 -0.06343 -0.06343 2.03097 A35 2.09440 -0.03600 0.00000 -0.06175 -0.06175 2.03265 A36 2.09440 0.03557 0.00000 0.06101 0.06101 2.15540 A37 2.09440 0.00043 0.00000 0.00074 0.00074 2.09514 A38 1.91063 -0.00699 0.00000 -0.01638 -0.01634 1.89429 A39 1.91063 0.00394 0.00000 0.00921 0.00920 1.91984 A40 1.91063 0.00394 0.00000 0.00921 0.00920 1.91984 A41 1.91063 0.00131 0.00000 0.00281 0.00284 1.91348 A42 1.91063 0.00131 0.00000 0.00281 0.00284 1.91348 A43 1.91063 -0.00350 0.00000 -0.00767 -0.00771 1.90292 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 -0.00033 0.00000 -0.00128 -0.00130 -1.04849 D3 1.04720 0.00033 0.00000 0.00128 0.00130 1.04849 D4 1.04720 0.00177 0.00000 0.00566 0.00573 1.05293 D5 3.14159 0.00143 0.00000 0.00438 0.00443 -3.13716 D6 -1.04720 0.00210 0.00000 0.00695 0.00703 -1.04017 D7 -1.04720 -0.00177 0.00000 -0.00566 -0.00573 -1.05293 D8 1.04720 -0.00210 0.00000 -0.00695 -0.00703 1.04017 D9 -3.14159 -0.00143 0.00000 -0.00438 -0.00443 3.13716 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.04720 0.00011 0.00000 0.00075 0.00079 -1.04641 D12 1.04720 -0.00011 0.00000 -0.00075 -0.00079 1.04641 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D35 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D38 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D47 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D48 -1.04720 -0.00027 0.00000 -0.00094 -0.00098 -1.04817 D49 1.04720 0.00027 0.00000 0.00094 0.00098 1.04817 D50 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D51 2.09440 -0.00027 0.00000 -0.00094 -0.00098 2.09342 D52 -2.09440 0.00027 0.00000 0.00094 0.00098 -2.09342 Item Value Threshold Converged? Maximum Force 0.082134 0.000450 NO RMS Force 0.018558 0.000300 NO Maximum Displacement 0.650473 0.001800 NO RMS Displacement 0.189203 0.001200 NO Predicted change in Energy=-4.591636D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012029 -0.000000 -0.117006 2 6 0 0.080988 -0.000000 1.412234 3 1 0 1.127510 0.000000 1.724600 4 1 0 -0.413808 0.889610 1.807088 5 1 0 -0.413808 -0.889610 1.807088 6 8 0 -1.404394 -0.000000 -0.505082 7 6 0 -1.717819 -0.000000 -1.918049 8 6 0 -3.068525 -0.000000 -2.302270 9 6 0 -3.417308 -0.000000 -3.667075 10 6 0 -2.404630 -0.000000 -4.655297 11 6 0 -1.051372 0.000000 -4.257715 12 6 0 -0.704735 0.000000 -2.893856 13 1 0 0.341456 0.000000 -2.600580 14 1 0 -0.266018 0.000000 -5.011384 15 7 0 -2.664740 0.000000 -6.119760 16 6 0 -3.964237 -0.000000 -6.795528 17 6 0 -3.937251 0.000000 -8.321034 18 1 0 -4.963902 -0.000000 -8.685563 19 1 0 -3.418122 0.889853 -8.685653 20 1 0 -3.418122 -0.889853 -8.685653 21 8 0 -5.052161 -0.000000 -6.191762 22 1 0 -1.824906 0.000000 -6.733497 23 1 0 -4.459069 -0.000000 -3.952528 24 1 0 -3.846590 -0.000000 -1.542708 25 1 0 0.502343 -0.891373 -0.517244 26 1 0 0.502343 0.891373 -0.517244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530794 0.000000 3 H 2.153093 1.092145 0.000000 4 H 2.162148 1.091852 1.781536 0.000000 5 H 2.162148 1.091852 1.781536 1.779221 0.000000 6 O 1.468624 2.425378 3.373724 2.668108 2.668108 7 C 2.497225 3.785035 4.622206 4.045800 4.045800 8 C 3.776929 4.870008 5.815702 4.972500 4.972500 9 C 4.935923 6.167451 7.051633 6.307050 6.307050 10 C 5.141627 6.556922 7.292400 6.820352 6.820352 11 C 4.275078 5.781916 6.366758 6.162770 6.162770 12 C 2.867864 4.377188 4.968627 4.793216 4.793216 13 H 2.505327 4.021258 4.396028 4.559536 4.559536 14 H 4.902270 6.432984 6.878619 6.877850 6.877850 15 N 6.572530 8.016854 8.712929 8.288125 8.288125 16 C 7.772603 9.150476 9.925647 9.348902 9.348902 17 C 9.105102 10.530088 11.250181 10.760340 10.760340 18 H 9.908586 11.287889 12.061376 11.471290 11.471290 19 H 9.272512 10.723942 11.394208 10.914372 11.058481 20 H 9.272512 10.723942 11.394208 11.058481 10.914372 21 O 7.908772 9.174419 10.042764 9.289097 9.289097 22 H 6.866753 8.365726 8.958581 8.701966 8.701966 23 H 5.890836 7.028001 7.964901 7.094274 7.094274 24 H 4.113583 4.915033 5.951216 4.878169 4.878169 25 H 1.093227 2.166789 2.492237 3.068185 2.498371 26 H 1.093227 2.166789 2.492237 2.498371 3.068185 6 7 8 9 10 6 O 0.000000 7 C 1.447312 0.000000 8 C 2.449330 1.404291 0.000000 9 C 3.748336 2.438720 1.408667 0.000000 10 C 4.269046 2.822098 2.444891 1.414955 0.000000 11 C 3.769201 2.432733 2.809390 2.438546 1.410454 12 C 2.489129 1.406605 2.436693 2.820623 2.447921 13 H 2.727472 2.169439 3.423005 3.907137 3.429702 14 H 4.647866 3.417082 3.897864 3.426046 2.168054 15 N 5.754397 4.307091 3.838785 2.565545 1.487383 16 C 6.791356 5.369935 4.581666 3.175901 2.648200 17 C 8.216111 6.776732 6.081135 4.682913 3.973230 18 H 8.921344 7.505752 6.658745 5.251398 4.774193 19 H 8.471640 7.034439 6.454582 5.096858 4.250032 20 H 8.471640 7.034439 6.454582 5.096858 4.250032 21 O 6.756074 5.420559 4.366114 3.007788 3.061069 22 H 6.242595 4.816639 4.602430 3.455241 2.157544 23 H 4.606075 3.413731 2.158000 1.080162 2.171314 24 H 2.653487 2.161608 1.087346 2.167307 3.430373 25 H 2.104837 2.772349 4.090472 5.106823 5.135029 26 H 2.104837 2.772349 4.090472 5.106823 5.135029 11 12 13 14 15 11 C 0.000000 12 C 1.407220 0.000000 13 H 2.164732 1.086521 0.000000 14 H 1.088484 2.162499 2.486163 0.000000 15 N 2.463771 3.774662 4.628374 2.642416 0.000000 16 C 3.863325 5.084034 6.011372 4.106092 1.464703 17 C 4.983860 6.316916 7.143594 4.942847 2.542615 18 H 5.908785 7.189185 8.073032 5.964034 3.445213 19 H 5.099018 6.457493 7.207939 4.922179 2.818373 20 H 5.099018 6.457493 7.207939 4.922179 2.818373 21 O 4.443743 5.456766 6.479791 4.929549 2.388506 22 H 2.593811 3.999704 4.666276 2.322887 1.040190 23 H 3.421336 3.900745 4.987265 4.324680 2.813629 24 H 3.896731 3.420066 4.319586 4.985200 4.727174 25 H 4.147251 2.810670 2.271721 4.645667 6.497164 26 H 4.147251 2.810670 2.271721 4.645667 6.497164 16 17 18 19 20 16 C 0.000000 17 C 1.525745 0.000000 18 H 2.138122 1.089447 0.000000 19 H 2.159317 1.092831 1.783613 0.000000 20 H 2.159317 1.092831 1.783613 1.779705 0.000000 21 O 1.244231 2.403502 2.495363 3.111497 3.111497 22 H 2.140230 2.642399 3.696465 2.672281 2.672281 23 H 2.885742 4.399561 4.759882 4.927259 4.927259 24 H 5.254138 6.778932 7.229715 7.210901 7.210901 25 H 7.756399 9.022399 9.868932 9.233943 9.060516 26 H 7.756399 9.022399 9.868932 9.060516 9.233943 21 22 23 24 25 21 O 0.000000 22 H 3.272407 0.000000 23 H 2.316446 3.830483 0.000000 24 H 4.802822 5.570593 2.486436 0.000000 25 H 7.990445 6.697196 6.100109 4.556243 0.000000 26 H 7.990445 6.697196 6.100109 4.556243 1.782746 26 26 H 0.000000 Stoichiometry C10H13NO2 Framework group CS[SG(C10H7NO2),X(H6)] Deg. of freedom 46 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.594453 3.747929 -0.000000 2 6 0 -1.397614 5.266015 -0.000000 3 1 0 -2.374252 5.754848 -0.000000 4 1 0 -0.841929 5.569243 0.889610 5 1 0 -0.841929 5.569243 -0.889610 6 8 0 -0.266607 3.120489 0.000000 7 6 0 -0.202541 1.674596 -0.000000 8 6 0 1.061248 1.062329 0.000000 9 6 0 1.168475 -0.342250 0.000000 10 6 0 -0.000000 -1.140225 -0.000000 11 6 0 -1.263990 -0.514357 -0.000000 12 6 0 -1.369267 0.888919 -0.000000 13 1 0 -2.348886 1.358893 -0.000000 14 1 0 -2.167966 -1.120678 -0.000000 15 7 0 0.002640 -2.627605 -0.000000 16 6 0 1.165518 -3.518150 0.000000 17 6 0 0.874829 -5.015948 0.000000 18 1 0 1.822866 -5.552716 0.000000 19 1 0 0.300413 -5.285184 0.889853 20 1 0 0.300413 -5.285184 -0.889853 21 8 0 2.341543 -3.111853 0.000000 22 1 0 -0.930767 -3.086675 -0.000000 23 1 0 2.145085 -0.803753 0.000000 24 1 0 1.959066 1.675716 0.000000 25 1 0 -2.146656 3.438622 -0.891373 26 1 0 -2.146656 3.438622 0.891373 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2563286 0.2818423 0.2606739 Standard basis: 6-31G(d) (6D, 7F) There are 163 symmetry adapted cartesian basis functions of A' symmetry. There are 58 symmetry adapted cartesian basis functions of A" symmetry. There are 163 symmetry adapted basis functions of A' symmetry. There are 58 symmetry adapted basis functions of A" symmetry. 221 basis functions, 416 primitive gaussians, 221 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 732.3119957927 Hartrees. NAtoms= 26 NActive= 26 NUniq= 23 SFac= 1.28D+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= 221 RedAO= T EigKep= 4.49D-04 NBF= 163 58 NBsUse= 221 1.00D-06 EigRej= -1.00D+00 NBFU= 163 58 Initial guess from the checkpoint file: "/scratch/webmo-13362/556294/Gau-11389.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999980 0.000000 -0.000000 -0.006293 Ang= -0.72 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=459311330. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -594.087617838 A.U. after 14 cycles NFock= 14 Conv=0.85D-08 -V/T= 2.0109 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 -0.021790630 -0.000000000 0.000433683 2 6 -0.004907685 0.000000000 -0.011316623 3 1 0.001573254 0.000000000 0.001549712 4 1 -0.000304786 0.000625131 0.001982135 5 1 -0.000304786 -0.000625131 0.001982135 6 8 0.002392373 0.000000000 -0.032559839 7 6 0.020097060 0.000000000 0.032855561 8 6 0.005705436 0.000000000 -0.007351385 9 6 0.009496799 0.000000000 0.003435784 10 6 -0.001177055 0.000000000 -0.029978463 11 6 -0.007973527 -0.000000000 0.007622281 12 6 -0.008966514 -0.000000000 -0.005846983 13 1 -0.002250619 -0.000000000 -0.002551328 14 1 -0.000074807 -0.000000000 0.000901550 15 7 -0.028024764 -0.000000000 -0.000165493 16 6 0.000962109 -0.000000000 0.038417034 17 6 0.008961849 0.000000000 0.009904672 18 1 -0.000232403 -0.000000000 0.001396801 19 1 0.001587414 0.000712575 -0.003078702 20 1 0.001587414 -0.000712575 -0.003078702 21 8 0.038061462 0.000000000 -0.011711406 22 1 -0.018432116 -0.000000000 0.015208593 23 1 -0.000308248 0.000000000 -0.002308474 24 1 0.001752084 0.000000000 -0.000716514 25 1 0.001285343 -0.001744121 -0.002513016 26 1 0.001285343 0.001744121 -0.002513016 ------------------------------------------------------------------- Cartesian Forces: Max 0.038417034 RMS 0.010850382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059878236 RMS 0.010235970 Search for a local minimum. Step number 2 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.85D-02 DEPred=-4.59D-02 R= 8.38D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0102D-01 Trust test= 8.38D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.530 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.76536. Iteration 1 RMS(Cart)= 0.28758792 RMS(Int)= 0.02170465 Iteration 2 RMS(Cart)= 0.06926737 RMS(Int)= 0.00075570 Iteration 3 RMS(Cart)= 0.00188393 RMS(Int)= 0.00013191 Iteration 4 RMS(Cart)= 0.00000293 RMS(Int)= 0.00013190 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013190 ClnCor: largest displacement from symmetrization is 4.97D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89278 -0.00597 -0.03071 0.00000 -0.03071 2.86207 R2 2.77530 -0.02509 -0.10467 0.00000 -0.10467 2.67062 R3 2.06590 0.00292 0.01077 0.00000 0.01077 2.07666 R4 2.06590 0.00292 0.01077 0.00000 0.01077 2.07666 R5 2.06385 0.00195 0.00716 0.00000 0.00716 2.07101 R6 2.06330 0.00136 0.00618 0.00000 0.00618 2.06948 R7 2.06330 0.00136 0.00618 0.00000 0.00618 2.06948 R8 2.73502 -0.04643 -0.17577 0.00000 -0.17577 2.55925 R9 2.65372 -0.01041 -0.06742 0.00000 -0.06739 2.58633 R10 2.65810 -0.00840 -0.05970 0.00000 -0.05965 2.59845 R11 2.66199 -0.01456 -0.05282 0.00000 -0.05285 2.60915 R12 2.05479 -0.00175 -0.00885 0.00000 -0.00885 2.04593 R13 2.67388 -0.01495 -0.03184 0.00000 -0.03189 2.64198 R14 2.04121 0.00091 -0.03282 0.00000 -0.03282 2.00839 R15 2.66537 -0.01150 -0.04686 0.00000 -0.04688 2.61849 R16 2.81075 -0.04695 -0.10881 0.00000 -0.10881 2.70194 R17 2.65926 -0.01228 -0.05765 0.00000 -0.05762 2.60164 R18 2.05694 -0.00068 -0.00506 0.00000 -0.00506 2.05188 R19 2.05323 -0.00286 -0.01161 0.00000 -0.01161 2.04162 R20 2.76789 -0.05988 -0.18447 0.00000 -0.18447 2.58342 R21 1.96567 -0.02386 -0.09945 0.00000 -0.09945 1.86622 R22 2.88324 -0.00493 -0.04756 0.00000 -0.04756 2.83568 R23 2.35126 -0.03896 -0.10265 0.00000 -0.10265 2.24861 R24 2.05876 -0.00025 -0.00185 0.00000 -0.00185 2.05691 R25 2.06515 0.00236 0.00945 0.00000 0.00945 2.07460 R26 2.06515 0.00236 0.00945 0.00000 0.00945 2.07460 A1 1.88328 -0.00582 -0.04829 0.00000 -0.04800 1.83528 A2 1.92360 0.00257 0.02289 0.00000 0.02253 1.94613 A3 1.92360 0.00257 0.02289 0.00000 0.02253 1.94613 A4 1.91327 0.00118 0.00466 0.00000 0.00504 1.91831 A5 1.91327 0.00118 0.00466 0.00000 0.00504 1.91831 A6 1.90670 -0.00170 -0.00694 0.00000 -0.00763 1.89907 A7 1.90592 0.00079 -0.00832 0.00000 -0.00826 1.89766 A8 1.91862 0.00177 0.01411 0.00000 0.01402 1.93264 A9 1.91862 0.00177 0.01411 0.00000 0.01402 1.93264 A10 1.90796 -0.00134 -0.00473 0.00000 -0.00467 1.90329 A11 1.90796 -0.00134 -0.00473 0.00000 -0.00467 1.90329 A12 1.90467 -0.00169 -0.01052 0.00000 -0.01073 1.89394 A13 2.05650 -0.00402 -0.06689 0.00000 -0.06689 1.98961 A14 2.06622 -0.01294 -0.04974 0.00000 -0.04977 2.01645 A15 2.11917 0.01306 0.04373 0.00000 0.04369 2.16286 A16 2.09780 -0.00011 0.00600 0.00000 0.00608 2.10388 A17 2.09814 0.00121 0.00660 0.00000 0.00660 2.10474 A18 2.09109 -0.00133 -0.00584 0.00000 -0.00584 2.08525 A19 2.09396 0.00013 -0.00077 0.00000 -0.00076 2.09320 A20 2.09377 -0.00169 -0.00110 0.00000 -0.00118 2.09260 A21 2.08844 0.00303 -0.01051 0.00000 -0.01047 2.07797 A22 2.10097 -0.00135 0.01161 0.00000 0.01165 2.11262 A23 2.08266 0.00325 -0.02072 0.00000 -0.02079 2.06187 A24 2.16819 -0.00792 0.13028 0.00000 0.13032 2.29851 A25 2.03233 0.00467 -0.10956 0.00000 -0.10952 1.92281 A26 2.10544 -0.00082 0.01950 0.00000 0.01950 2.12494 A27 2.09102 0.00103 -0.00595 0.00000 -0.00595 2.08507 A28 2.08672 -0.00020 -0.01355 0.00000 -0.01355 2.07317 A29 2.08857 -0.00183 -0.01029 0.00000 -0.01021 2.07835 A30 2.10162 0.00281 0.01276 0.00000 0.01272 2.11434 A31 2.09300 -0.00098 -0.00247 0.00000 -0.00251 2.09049 A32 2.22611 -0.00219 0.23253 0.00000 0.23253 2.45865 A33 2.02610 -0.00028 -0.12056 0.00000 -0.12056 1.90555 A34 2.03097 0.00248 -0.11198 0.00000 -0.11198 1.91899 A35 2.03265 -0.01212 -0.10901 0.00000 -0.10901 1.92363 A36 2.15540 -0.00361 0.10770 0.00000 0.10770 2.26311 A37 2.09514 0.01574 0.00131 0.00000 0.00131 2.09644 A38 1.89429 -0.00311 -0.02885 0.00000 -0.02869 1.86560 A39 1.91984 0.00335 0.01625 0.00000 0.01620 1.93604 A40 1.91984 0.00335 0.01625 0.00000 0.01620 1.93604 A41 1.91348 -0.00024 0.00502 0.00000 0.00518 1.91865 A42 1.91348 -0.00024 0.00502 0.00000 0.00518 1.91865 A43 1.90292 -0.00309 -0.01362 0.00000 -0.01384 1.88908 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04849 -0.00007 -0.00229 0.00000 -0.00236 -1.05085 D3 1.04849 0.00007 0.00229 0.00000 0.00236 1.05085 D4 1.05293 0.00060 0.01012 0.00000 0.01042 1.06335 D5 -3.13716 0.00053 0.00783 0.00000 0.00807 -3.12909 D6 -1.04017 0.00068 0.01240 0.00000 0.01278 -1.02739 D7 -1.05293 -0.00060 -0.01012 0.00000 -0.01042 -1.06335 D8 1.04017 -0.00068 -0.01240 0.00000 -0.01278 1.02739 D9 3.13716 -0.00053 -0.00783 0.00000 -0.00807 3.12909 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.04641 0.00031 0.00140 0.00000 0.00156 -1.04484 D12 1.04641 -0.00031 -0.00140 0.00000 -0.00156 1.04484 D13 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D14 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D23 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D24 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D31 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D38 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D39 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D40 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D47 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D48 -1.04817 -0.00021 -0.00172 0.00000 -0.00188 -1.05005 D49 1.04817 0.00021 0.00172 0.00000 0.00188 1.05005 D50 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D51 2.09342 -0.00021 -0.00172 0.00000 -0.00188 2.09154 D52 -2.09342 0.00021 0.00172 0.00000 0.00188 -2.09154 Item Value Threshold Converged? Maximum Force 0.059878 0.000450 NO RMS Force 0.010236 0.000300 NO Maximum Displacement 1.247568 0.001800 NO RMS Displacement 0.337240 0.001200 NO Predicted change in Energy=-1.980405D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005154 0.000000 -0.372334 2 6 0 0.183787 -0.000000 1.130376 3 1 0 1.257482 0.000000 1.350021 4 1 0 -0.272733 0.888853 1.578504 5 1 0 -0.272733 -0.888853 1.578504 6 8 0 -1.404677 -0.000000 -0.568709 7 6 0 -1.778177 -0.000000 -1.870485 8 6 0 -3.127935 -0.000000 -2.096962 9 6 0 -3.624256 -0.000000 -3.385372 10 6 0 -2.743746 -0.000000 -4.471339 11 6 0 -1.383096 0.000000 -4.209340 12 6 0 -0.893064 0.000000 -2.922775 13 1 0 0.174233 0.000000 -2.755159 14 1 0 -0.679870 0.000000 -5.036657 15 7 0 -2.974063 -0.000000 -5.882470 16 6 0 -3.996361 -0.000000 -6.790120 17 6 0 -3.449219 0.000000 -8.187393 18 1 0 -4.303718 0.000000 -8.861632 19 1 0 -2.831195 0.889492 -8.366499 20 1 0 -2.831195 -0.889492 -8.366499 21 8 0 -5.172477 -0.000000 -6.609450 22 1 0 -2.105761 0.000000 -6.352930 23 1 0 -4.676731 -0.000000 -3.533126 24 1 0 -3.809290 -0.000000 -1.255589 25 1 0 0.437549 -0.893585 -0.834019 26 1 0 0.437549 0.893585 -0.834019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514542 0.000000 3 H 2.135593 1.095931 0.000000 4 H 2.160423 1.095120 1.784326 0.000000 5 H 2.160423 1.095120 1.784326 1.777706 0.000000 6 O 1.413233 2.325964 3.281557 2.584933 2.584933 7 C 2.321220 3.585313 4.425707 3.866774 3.866774 8 C 3.567366 4.624199 5.577955 4.738279 4.738279 9 C 4.709171 5.907044 6.801126 6.054984 6.054984 10 C 4.929678 6.320575 7.063856 6.595193 6.595193 11 C 4.076928 5.564862 6.154604 5.960042 5.960042 12 C 2.700580 4.193763 4.783476 4.629944 4.629944 13 H 2.389568 3.885547 4.245696 4.446400 4.446400 14 H 4.712871 6.227215 6.674054 6.687015 6.687015 15 N 6.259074 7.691035 8.379433 7.984571 7.984571 16 C 7.557625 8.955885 9.688382 9.202680 9.202680 17 C 8.540300 10.000977 10.635568 10.307903 10.307903 18 H 9.515557 10.953443 11.627760 11.226546 11.226546 19 H 8.525513 10.003597 10.579189 10.268827 10.421676 20 H 8.525513 10.003597 10.579189 10.421676 10.268827 21 O 8.099558 9.412464 10.232183 9.583326 9.583326 22 H 6.338775 7.825720 8.405169 8.188876 8.188876 23 H 5.640411 6.735940 7.685051 6.805440 6.805440 24 H 3.905328 4.651612 5.697489 4.618374 4.618374 25 H 1.098924 2.172956 2.498163 3.082507 2.514913 26 H 1.098924 2.172956 2.498163 2.514913 3.082507 6 7 8 9 10 6 O 0.000000 7 C 1.354297 0.000000 8 C 2.303297 1.368627 0.000000 9 C 3.586101 2.388073 1.380701 0.000000 10 C 4.125970 2.774305 2.405259 1.398078 0.000000 11 C 3.640695 2.371989 2.739818 2.387827 1.385645 12 C 2.409020 1.375042 2.382565 2.770091 2.413104 13 H 2.696946 2.143490 3.367126 3.850413 3.385244 14 H 4.526357 3.351258 3.825550 3.375818 2.139899 15 N 5.540670 4.186427 3.788634 2.580358 1.429802 16 C 6.739642 5.396587 4.772828 3.425021 2.635486 17 C 7.888250 6.534196 6.098899 4.805210 3.782426 18 H 8.785044 7.433337 6.866092 5.518250 4.659204 19 H 7.976947 6.640651 6.339270 5.121696 3.996388 20 H 7.976947 6.640651 6.339270 5.121696 3.996388 21 O 7.119471 5.829157 4.954059 3.576544 3.235777 22 H 5.826554 4.494400 4.376997 3.333500 1.986809 23 H 4.415213 3.341555 2.112187 1.062796 2.148644 24 H 2.500793 2.122150 1.082660 2.137806 3.387689 25 H 2.064626 2.604265 3.886669 4.879155 4.914187 26 H 2.064626 2.604265 3.886669 4.879155 4.914187 11 12 13 14 15 11 C 0.000000 12 C 1.376728 0.000000 13 H 2.130708 1.080379 0.000000 14 H 1.085809 2.124606 2.436129 0.000000 15 N 2.308796 3.618058 4.437548 2.445142 0.000000 16 C 3.672815 4.958508 5.802995 3.751498 1.367085 17 C 4.482607 5.852361 6.529821 4.194810 2.353390 18 H 5.493072 6.848545 7.572387 5.269032 3.262420 19 H 4.491120 5.846510 6.427358 4.062910 2.642349 20 H 4.491120 5.846510 6.427358 4.062910 2.642349 21 O 4.485525 5.648446 6.591120 4.759958 2.315497 22 H 2.262128 3.638213 4.259381 1.940551 0.987563 23 H 3.362334 3.832578 4.912950 4.270305 2.901464 24 H 3.822442 3.359149 4.256426 4.908131 4.701663 25 H 3.937771 2.632856 2.135090 4.439514 6.158283 26 H 3.937771 2.632856 2.135090 4.439514 6.158283 16 17 18 19 20 16 C 0.000000 17 C 1.500579 0.000000 18 H 2.094190 1.088470 0.000000 19 H 2.152622 1.097829 1.790161 0.000000 20 H 2.152622 1.097829 1.790161 1.778984 0.000000 21 O 1.189912 2.336562 2.413931 3.059415 3.059415 22 H 1.940490 2.273793 3.335356 2.317738 2.317738 23 H 3.327298 4.813417 5.341545 5.249637 5.249637 24 H 5.537691 6.941150 7.622096 7.232767 7.232767 25 H 7.478849 8.365260 9.365931 8.402518 8.211148 26 H 7.478849 8.365260 9.365931 8.211148 8.402518 21 22 23 24 25 21 O 0.000000 22 H 3.077426 0.000000 23 H 3.116013 3.815911 0.000000 24 H 5.524682 5.374467 2.437135 0.000000 25 H 8.101018 6.142092 5.851455 4.360259 0.000000 26 H 8.101018 6.142092 5.851455 4.360259 1.787170 26 26 H 0.000000 Stoichiometry C10H13NO2 Framework group CS[SG(C10H7NO2),X(H6)] Deg. of freedom 46 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.588859 3.844396 -0.000000 2 6 0 -0.077804 5.270110 -0.000000 3 1 0 -0.936104 5.951569 -0.000000 4 1 0 0.532023 5.463343 0.888853 5 1 0 0.532023 5.463343 -0.888853 6 8 0 0.570571 3.036342 -0.000000 7 6 0 0.314993 1.706379 -0.000000 8 6 0 1.416424 0.893982 -0.000000 9 6 0 1.276435 -0.479604 -0.000000 10 6 0 -0.000000 -1.049986 0.000000 11 6 0 -1.095081 -0.200982 0.000000 12 6 0 -0.950318 1.168114 0.000000 13 1 0 -1.826440 1.800276 0.000000 14 1 0 -2.096428 -0.620846 0.000000 15 7 0 -0.432736 -2.412731 0.000000 16 6 0 0.068586 -3.684579 0.000000 17 6 0 -1.051300 -4.683375 0.000000 18 1 0 -0.594083 -5.671159 0.000000 19 1 0 -1.683514 -4.563631 0.889492 20 1 0 -1.683514 -4.563631 -0.889492 21 8 0 1.199269 -4.055316 -0.000000 22 1 0 -1.419932 -2.439663 0.000000 23 1 0 2.148320 -1.087347 -0.000000 24 1 0 2.404620 1.336274 -0.000000 25 1 0 -1.192494 3.632822 -0.893585 26 1 0 -1.192494 3.632822 0.893585 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2895267 0.2938080 0.2711059 Standard basis: 6-31G(d) (6D, 7F) There are 163 symmetry adapted cartesian basis functions of A' symmetry. There are 58 symmetry adapted cartesian basis functions of A" symmetry. There are 163 symmetry adapted basis functions of A' symmetry. There are 58 symmetry adapted basis functions of A" symmetry. 221 basis functions, 416 primitive gaussians, 221 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 750.3402929360 Hartrees. NAtoms= 26 NActive= 26 NUniq= 23 SFac= 1.28D+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= 221 RedAO= T EigKep= 3.77D-04 NBF= 163 58 NBsUse= 221 1.00D-06 EigRej= -1.00D+00 NBFU= 163 58 Initial guess from the checkpoint file: "/scratch/webmo-13362/556294/Gau-11389.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.989311 -0.000000 0.000000 0.145821 Ang= 16.77 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=459311330. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -594.080918543 A.U. after 14 cycles NFock= 14 Conv=0.99D-08 -V/T= 2.0083 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 -0.001094983 -0.000000000 0.017034354 2 6 0.009188209 0.000000000 0.001252339 3 1 -0.000491008 -0.000000000 0.003809215 4 1 0.000632911 -0.000443341 -0.000460763 5 1 0.000632911 0.000443341 -0.000460763 6 8 0.004425389 0.000000000 -0.000538903 7 6 0.002759964 -0.000000000 0.017462182 8 6 -0.022670915 -0.000000000 -0.004285898 9 6 -0.001353580 0.000000000 -0.013302065 10 6 -0.000339409 0.000000000 -0.018379773 11 6 0.010434216 0.000000000 0.001370407 12 6 0.015523295 0.000000000 -0.007100502 13 1 0.000854445 0.000000000 -0.002572740 14 1 0.002161380 0.000000000 -0.000346470 15 7 -0.012144330 -0.000000000 0.021871912 16 6 0.029989775 0.000000000 -0.008248409 17 6 0.006490345 0.000000000 -0.014668822 18 1 0.001609673 0.000000000 -0.003629329 19 1 -0.000339119 -0.000794851 -0.002454375 20 1 -0.000339119 0.000794851 -0.002454375 21 8 -0.052037723 -0.000000000 0.026783210 22 1 0.019136020 0.000000000 -0.008649000 23 1 -0.016055697 -0.000000000 -0.005613238 24 1 -0.000452153 -0.000000000 0.001957076 25 1 0.001739751 0.000361237 0.000812365 26 1 0.001739751 -0.000361237 0.000812365 ------------------------------------------------------------------- Cartesian Forces: Max 0.052037723 RMS 0.010276055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055500846 RMS 0.012056666 Search for a local minimum. Step number 3 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00234 0.00237 Eigenvalues --- 0.00237 0.00369 0.00369 0.01268 0.01519 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.05399 0.05508 0.05565 Eigenvalues --- 0.05708 0.07011 0.07414 0.10678 0.13271 Eigenvalues --- 0.15773 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16036 0.18146 0.21987 0.22029 0.22965 Eigenvalues --- 0.23793 0.24490 0.25000 0.25000 0.25000 Eigenvalues --- 0.26170 0.28502 0.28663 0.30354 0.31294 Eigenvalues --- 0.32369 0.34570 0.34784 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.35489 0.37794 Eigenvalues --- 0.38243 0.38938 0.41713 0.41790 0.41790 Eigenvalues --- 0.47368 0.78213 RFO step: Lambda=-1.62400416D-02 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.56205. Iteration 1 RMS(Cart)= 0.21956190 RMS(Int)= 0.01548196 Iteration 2 RMS(Cart)= 0.12806863 RMS(Int)= 0.00395247 Iteration 3 RMS(Cart)= 0.00782269 RMS(Int)= 0.00003538 Iteration 4 RMS(Cart)= 0.00000618 RMS(Int)= 0.00003519 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003519 ClnCor: largest displacement from symmetrization is 2.59D-08 for atom 26. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86207 0.00535 0.01726 -0.00418 0.01308 2.87515 R2 2.67062 0.01539 0.05883 -0.02407 0.03476 2.70539 R3 2.07666 0.00007 -0.00605 0.00482 -0.00123 2.07543 R4 2.07666 0.00007 -0.00605 0.00482 -0.00123 2.07543 R5 2.07101 0.00028 -0.00402 0.00351 -0.00051 2.07050 R6 2.06948 -0.00081 -0.00347 0.00126 -0.00221 2.06727 R7 2.06948 -0.00081 -0.00347 0.00126 -0.00221 2.06727 R8 2.55925 0.02602 0.09879 -0.04729 0.05151 2.61076 R9 2.58633 0.03159 0.03788 0.01777 0.05566 2.64199 R10 2.59845 0.02729 0.03352 0.01677 0.05035 2.64880 R11 2.60915 0.01218 0.02970 -0.00808 0.02159 2.63074 R12 2.04593 0.00181 0.00498 -0.00073 0.00425 2.05018 R13 2.64198 0.00012 0.01793 -0.02088 -0.00301 2.63898 R14 2.00839 0.01668 0.01845 0.02076 0.03921 2.04760 R15 2.61849 0.02174 0.02635 0.00583 0.03216 2.65065 R16 2.70194 -0.00721 0.06116 -0.09507 -0.03392 2.66802 R17 2.60164 0.01829 0.03239 0.00221 0.03462 2.63626 R18 2.05188 0.00166 0.00284 0.00085 0.00369 2.05557 R19 2.04162 0.00044 0.00652 -0.00413 0.00240 2.04402 R20 2.58342 0.01404 0.10368 -0.09055 0.01314 2.59655 R21 1.86622 0.02095 0.05590 -0.01285 0.04305 1.90927 R22 2.83568 0.02432 0.02673 0.02494 0.05167 2.88735 R23 2.24861 0.05550 0.05769 0.00241 0.06010 2.30871 R24 2.05691 0.00098 0.00104 0.00076 0.00180 2.05871 R25 2.07460 -0.00043 -0.00531 0.00333 -0.00198 2.07262 R26 2.07460 -0.00043 -0.00531 0.00333 -0.00198 2.07262 A1 1.83528 0.01159 0.02698 0.00798 0.03487 1.87015 A2 1.94613 -0.00372 -0.01266 0.00067 -0.01200 1.93414 A3 1.94613 -0.00372 -0.01266 0.00067 -0.01200 1.93414 A4 1.91831 -0.00258 -0.00284 -0.00012 -0.00304 1.91527 A5 1.91831 -0.00258 -0.00284 -0.00012 -0.00304 1.91527 A6 1.89907 0.00114 0.00429 -0.00852 -0.00418 1.89489 A7 1.89766 0.00578 0.00464 0.01715 0.02177 1.91943 A8 1.93264 -0.00103 -0.00788 0.00340 -0.00447 1.92818 A9 1.93264 -0.00103 -0.00788 0.00340 -0.00447 1.92818 A10 1.90329 -0.00210 0.00263 -0.00910 -0.00649 1.89679 A11 1.90329 -0.00210 0.00263 -0.00910 -0.00649 1.89679 A12 1.89394 0.00040 0.00603 -0.00626 -0.00018 1.89376 A13 1.98961 0.04096 0.03760 0.05699 0.09458 2.08420 A14 2.01645 -0.00166 0.02798 -0.03283 -0.00490 2.01155 A15 2.16286 0.01375 -0.02456 0.05044 0.02584 2.18871 A16 2.10388 -0.01208 -0.00342 -0.01760 -0.02095 2.08293 A17 2.10474 0.00564 -0.00371 0.01313 0.00941 2.11415 A18 2.08525 -0.00372 0.00328 -0.01127 -0.00798 2.07727 A19 2.09320 -0.00192 0.00043 -0.00187 -0.00143 2.09177 A20 2.09260 0.00282 0.00066 -0.00226 -0.00168 2.09092 A21 2.07797 0.00193 0.00588 0.01585 0.02177 2.09975 A22 2.11262 -0.00475 -0.00655 -0.01359 -0.02010 2.09252 A23 2.06187 0.00184 0.01169 0.00630 0.01792 2.07979 A24 2.29851 -0.04168 -0.07324 -0.07974 -0.15295 2.14556 A25 1.92281 0.03984 0.06156 0.07344 0.13503 2.05784 A26 2.12494 0.00086 -0.01096 0.00044 -0.01052 2.11443 A27 2.08507 0.00103 0.00335 0.00558 0.00892 2.09399 A28 2.07317 -0.00189 0.00761 -0.00601 0.00159 2.07477 A29 2.07835 0.00092 0.00574 -0.00001 0.00581 2.08416 A30 2.11434 0.00227 -0.00715 0.01325 0.00606 2.12040 A31 2.09049 -0.00319 0.00141 -0.01324 -0.01187 2.07862 A32 2.45865 -0.03924 -0.13069 -0.06943 -0.20013 2.25852 A33 1.90555 0.01821 0.06776 0.02659 0.09435 1.99990 A34 1.91899 0.02103 0.06294 0.04285 0.10578 2.02477 A35 1.92363 0.01555 0.06127 -0.00344 0.05783 1.98147 A36 2.26311 -0.02866 -0.06053 -0.05136 -0.11189 2.15121 A37 2.09644 0.01310 -0.00074 0.05480 0.05406 2.15051 A38 1.86560 0.00443 0.01613 -0.00105 0.01495 1.88055 A39 1.93604 0.00233 -0.00911 0.01771 0.00856 1.94460 A40 1.93604 0.00233 -0.00911 0.01771 0.00856 1.94460 A41 1.91865 -0.00344 -0.00291 -0.00979 -0.01282 1.90583 A42 1.91865 -0.00344 -0.00291 -0.00979 -0.01282 1.90583 A43 1.88908 -0.00227 0.00778 -0.01486 -0.00705 1.88203 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.05085 0.00043 0.00133 0.00169 0.00303 -1.04782 D3 1.05085 -0.00043 -0.00133 -0.00169 -0.00303 1.04782 D4 1.06335 -0.00191 -0.00586 -0.00501 -0.01091 1.05244 D5 -3.12909 -0.00147 -0.00453 -0.00332 -0.00787 -3.13697 D6 -1.02739 -0.00234 -0.00718 -0.00670 -0.01394 -1.04133 D7 -1.06335 0.00191 0.00586 0.00501 0.01091 -1.05244 D8 1.02739 0.00234 0.00718 0.00670 0.01394 1.04133 D9 3.12909 0.00147 0.00453 0.00332 0.00787 3.13697 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.04484 0.00091 -0.00088 0.00533 0.00445 -1.04039 D12 1.04484 -0.00091 0.00088 -0.00533 -0.00445 1.04039 D13 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D27 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D38 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D39 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D40 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D43 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D44 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D46 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D47 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D48 -1.05005 -0.00012 0.00105 -0.00244 -0.00132 -1.05137 D49 1.05005 0.00012 -0.00105 0.00244 0.00132 1.05137 D50 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 2.09154 -0.00012 0.00105 -0.00244 -0.00132 2.09022 D52 -2.09154 0.00012 -0.00105 0.00244 0.00132 -2.09022 Item Value Threshold Converged? Maximum Force 0.055501 0.000450 NO RMS Force 0.012057 0.000300 NO Maximum Displacement 1.166545 0.001800 NO RMS Displacement 0.339699 0.001200 NO Predicted change in Energy=-1.836224D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007241 -0.000000 -0.164927 2 6 0 -0.050103 -0.000000 1.355931 3 1 0 0.968688 -0.000000 1.759088 4 1 0 -0.572546 0.887847 1.724045 5 1 0 -0.572546 -0.887847 1.724045 6 8 0 -1.362766 -0.000000 -0.625487 7 6 0 -1.618082 -0.000000 -1.983243 8 6 0 -2.970996 -0.000000 -2.335748 9 6 0 -3.367037 -0.000000 -3.670354 10 6 0 -2.402741 -0.000000 -4.680456 11 6 0 -1.044804 0.000000 -4.329066 12 6 0 -0.645329 0.000000 -2.992436 13 1 0 0.410856 0.000000 -2.759123 14 1 0 -0.282587 0.000000 -5.105114 15 7 0 -2.729876 0.000000 -6.053888 16 6 0 -3.964787 -0.000000 -6.656357 17 6 0 -3.898767 0.000000 -8.182851 18 1 0 -4.921027 -0.000000 -8.559451 19 1 0 -3.375109 0.886372 -8.561077 20 1 0 -3.375109 -0.886372 -8.561077 21 8 0 -5.014864 -0.000000 -6.031912 22 1 0 -1.933530 0.000000 -6.675682 23 1 0 -4.419400 -0.000000 -3.928420 24 1 0 -3.719480 -0.000000 -1.550381 25 1 0 0.512168 -0.891717 -0.540767 26 1 0 0.512168 0.891717 -0.540767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521462 0.000000 3 H 2.157376 1.095659 0.000000 4 H 2.162420 1.093951 1.779017 0.000000 5 H 2.162420 1.093951 1.779017 1.775695 0.000000 6 O 1.431629 2.376783 3.334947 2.633062 2.633062 7 C 2.429214 3.688989 4.549331 3.952898 3.952898 8 C 3.673732 4.707453 5.682322 4.798203 4.798203 9 C 4.855537 6.022092 6.948190 6.139787 6.139787 10 C 5.111596 6.478647 7.268717 6.719785 6.719785 11 C 4.291455 5.771362 6.412469 6.136078 6.136078 12 C 2.898613 4.388916 5.018169 4.799871 4.799871 13 H 2.627671 4.140791 4.552516 4.674842 4.674842 14 H 4.947854 6.465226 6.977317 6.892733 6.892733 15 N 6.487880 7.879505 8.644186 8.120257 8.120257 16 C 7.602685 8.917483 9.754941 9.084421 9.084421 17 C 8.912411 10.285941 11.069520 10.488022 10.488022 18 H 9.726937 11.047203 11.881118 11.200350 11.200350 19 H 9.089748 10.497065 11.232098 10.660117 10.806754 20 H 9.089748 10.497065 11.232098 10.806754 10.660117 21 O 7.713481 8.901072 9.823572 8.982056 8.982056 22 H 6.789735 8.249491 8.920101 8.555463 8.555463 23 H 5.799226 6.856757 7.834490 6.894702 6.894702 24 H 3.962348 4.680916 5.738597 4.627454 4.627454 25 H 1.098272 2.169970 2.508565 3.077796 2.511173 26 H 1.098272 2.169970 2.508565 2.511173 3.077796 6 7 8 9 10 6 O 0.000000 7 C 1.381553 0.000000 8 C 2.347637 1.398083 0.000000 9 C 3.645315 2.430059 1.392128 0.000000 10 C 4.186206 2.809030 2.412586 1.396486 0.000000 11 C 3.717204 2.414857 2.771920 2.413850 1.402665 12 C 2.473290 1.401684 2.416603 2.804865 2.436783 13 H 2.774552 2.172229 3.408250 3.886234 3.407030 14 H 4.608020 3.395530 3.859655 3.401819 2.162265 15 N 5.597904 4.219743 3.725950 2.467227 1.411854 16 C 6.568250 5.229246 4.433428 3.045246 2.518764 17 C 7.971516 6.605806 5.920252 4.543718 3.808526 18 H 8.695344 7.359073 6.522047 5.130123 4.624756 19 H 8.234608 6.865908 6.301086 4.970402 4.097606 20 H 8.234608 6.865908 6.301086 4.970402 4.097606 21 O 6.524359 5.284870 4.223627 2.879634 2.941023 22 H 6.077058 4.703029 4.462215 3.329705 2.049655 23 H 4.500264 3.410439 2.152784 1.083543 2.152317 24 H 2.531705 2.145518 1.084910 2.149070 3.395758 25 H 2.077911 2.722841 4.018650 5.063369 5.140903 26 H 2.077911 2.722841 4.018650 5.063369 5.140903 11 12 13 14 15 11 C 0.000000 12 C 1.395049 0.000000 13 H 2.140950 1.081648 0.000000 14 H 1.087761 2.143593 2.446332 0.000000 15 N 2.411323 3.703758 4.551886 2.624765 0.000000 16 C 3.733977 4.943998 5.859581 3.995617 1.374036 17 C 4.795495 6.125788 6.927459 4.748602 2.428743 18 H 5.737705 7.019491 7.878628 5.783387 3.328512 19 H 4.911812 6.264752 6.984401 4.721549 2.736417 20 H 4.911812 6.264752 6.984401 4.721549 2.736417 21 O 4.319845 5.322711 6.336370 4.822178 2.285094 22 H 2.509271 3.902020 4.564601 2.278661 1.010343 23 H 3.398296 3.888403 4.969771 4.300910 2.715162 24 H 3.856811 3.395575 4.303572 4.944529 4.610954 25 H 4.191722 2.854057 2.393016 4.718057 6.457593 26 H 4.191722 2.854057 2.393016 4.718057 6.457593 16 17 18 19 20 16 C 0.000000 17 C 1.527921 0.000000 18 H 2.129827 1.089423 0.000000 19 H 2.182049 1.096781 1.781999 0.000000 20 H 2.182049 1.096781 1.781999 1.772744 0.000000 21 O 1.221717 2.423264 2.529280 3.141835 3.141835 22 H 2.031349 2.476634 3.531816 2.533480 2.533480 23 H 2.765558 4.286169 4.658119 4.830912 4.830912 24 H 5.111865 6.634893 7.111314 7.074893 7.074893 25 H 7.631430 8.868650 9.726976 9.088338 8.912706 26 H 7.631430 8.868650 9.726976 8.912706 9.088338 21 22 23 24 25 21 O 0.000000 22 H 3.147866 0.000000 23 H 2.186151 3.704996 0.000000 24 H 4.664991 5.427553 2.478903 0.000000 25 H 7.841933 6.664366 6.049108 4.440870 0.000000 26 H 7.841933 6.664366 6.049108 4.440870 1.783435 26 26 H 0.000000 Stoichiometry C10H13NO2 Framework group CS[SG(C10H7NO2),X(H6)] Deg. of freedom 46 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.553541 3.702454 -0.000000 2 6 0 -1.240669 5.191399 -0.000000 3 1 0 -2.171435 5.769451 -0.000000 4 1 0 -0.661048 5.460647 0.887847 5 1 0 -0.661048 5.460647 -0.887847 6 8 0 -0.301634 3.007981 -0.000000 7 6 0 -0.292059 1.626462 -0.000000 8 6 0 0.976511 1.038783 0.000000 9 6 0 1.128685 -0.345003 0.000000 10 6 0 -0.000000 -1.167344 -0.000000 11 6 0 -1.273712 -0.579868 -0.000000 12 6 0 -1.428904 0.806521 -0.000000 13 1 0 -2.426698 1.224097 -0.000000 14 1 0 -2.161885 -1.207860 -0.000000 15 7 0 0.077456 -2.577072 -0.000000 16 6 0 1.185418 -3.389720 0.000000 17 6 0 0.848754 -4.880090 0.000000 18 1 0 1.787661 -5.432626 0.000000 19 1 0 0.266137 -5.159072 0.886372 20 1 0 0.266137 -5.159072 -0.886372 21 8 0 2.329871 -2.962147 0.000000 22 1 0 -0.816845 -3.047197 -0.000000 23 1 0 2.118311 -0.786257 0.000000 24 1 0 1.852830 1.678389 0.000000 25 1 0 -2.131551 3.425064 -0.891717 26 1 0 -2.131551 3.425064 0.891717 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3086647 0.2960117 0.2731059 Standard basis: 6-31G(d) (6D, 7F) There are 163 symmetry adapted cartesian basis functions of A' symmetry. There are 58 symmetry adapted cartesian basis functions of A" symmetry. There are 163 symmetry adapted basis functions of A' symmetry. There are 58 symmetry adapted basis functions of A" symmetry. 221 basis functions, 416 primitive gaussians, 221 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 746.9392688352 Hartrees. NAtoms= 26 NActive= 26 NUniq= 23 SFac= 1.28D+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= 221 RedAO= T EigKep= 4.16D-04 NBF= 163 58 NBsUse= 221 1.00D-06 EigRej= -1.00D+00 NBFU= 163 58 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556294/Gau-11389.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000899 Ang= -0.10 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989188 0.000000 -0.000000 -0.146655 Ang= -16.87 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=459311330. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -594.104877633 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0095 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 -0.005802184 -0.000000000 -0.000992608 2 6 0.000941288 0.000000000 -0.001857989 3 1 -0.000224122 -0.000000000 0.000283624 4 1 -0.000109294 0.000111273 0.000232035 5 1 -0.000109294 -0.000111273 0.000232035 6 8 0.001319999 0.000000000 -0.007298019 7 6 0.003631138 -0.000000000 0.010097935 8 6 -0.001280357 0.000000000 -0.003784905 9 6 -0.005307337 -0.000000000 0.007927584 10 6 0.004542355 0.000000000 -0.003568279 11 6 -0.002473202 -0.000000000 0.000751203 12 6 -0.003120122 -0.000000000 0.001731929 13 1 0.001606553 0.000000000 0.001085314 14 1 0.000121098 0.000000000 -0.000612927 15 7 0.004643273 0.000000000 -0.002580243 16 6 0.002005679 0.000000000 0.001052047 17 6 -0.001298504 -0.000000000 0.001981803 18 1 -0.000394322 0.000000000 -0.001244944 19 1 -0.000290653 0.000051395 0.000348651 20 1 -0.000290653 -0.000051395 0.000348651 21 8 -0.004425146 -0.000000000 -0.002862831 22 1 0.000850296 0.000000000 -0.000699936 23 1 0.002500606 0.000000000 -0.000099799 24 1 0.000638492 0.000000000 0.001016873 25 1 0.001162206 -0.000076500 -0.000743601 26 1 0.001162206 0.000076500 -0.000743601 ------------------------------------------------------------------- Cartesian Forces: Max 0.010097935 RMS 0.002415072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011006843 RMS 0.001943471 Search for a local minimum. Step number 4 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 DE= -1.73D-02 DEPred=-1.84D-02 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 3.18D-01 DXNew= 8.4853D-01 9.5507D-01 Trust test= 9.40D-01 RLast= 3.18D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00234 0.00237 Eigenvalues --- 0.00237 0.00369 0.00369 0.01281 0.01512 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.05189 0.05541 0.05588 Eigenvalues --- 0.05633 0.06900 0.07280 0.10817 0.13432 Eigenvalues --- 0.15532 0.15871 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16018 Eigenvalues --- 0.16045 0.17365 0.21984 0.22035 0.22969 Eigenvalues --- 0.23490 0.24411 0.24787 0.25000 0.25382 Eigenvalues --- 0.27881 0.28420 0.28985 0.30180 0.32336 Eigenvalues --- 0.33273 0.34291 0.34778 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34956 0.36237 0.37861 Eigenvalues --- 0.38374 0.40307 0.41698 0.41789 0.44729 Eigenvalues --- 0.47378 0.77925 RFO step: Lambda=-1.17700532D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.02444. Iteration 1 RMS(Cart)= 0.03523640 RMS(Int)= 0.00026592 Iteration 2 RMS(Cart)= 0.00054945 RMS(Int)= 0.00000428 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000428 ClnCor: largest displacement from symmetrization is 8.20D-09 for atom 22. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87515 -0.00112 0.00043 -0.00406 -0.00363 2.87152 R2 2.70539 -0.00398 0.00171 -0.01414 -0.01243 2.69296 R3 2.07543 0.00087 -0.00023 0.00293 0.00270 2.07813 R4 2.07543 0.00087 -0.00023 0.00293 0.00270 2.07813 R5 2.07050 -0.00010 -0.00016 0.00028 0.00012 2.07062 R6 2.06727 0.00022 -0.00010 0.00078 0.00068 2.06795 R7 2.06727 0.00022 -0.00010 0.00078 0.00068 2.06795 R8 2.61076 -0.01101 0.00304 -0.03565 -0.03261 2.57814 R9 2.64199 0.00082 0.00029 0.00349 0.00377 2.64577 R10 2.64880 -0.00316 0.00023 -0.00551 -0.00528 2.64351 R11 2.63074 -0.00081 0.00076 -0.00258 -0.00182 2.62892 R12 2.05018 0.00030 0.00011 0.00058 0.00069 2.05088 R13 2.63898 0.00728 0.00085 0.01343 0.01428 2.65326 R14 2.04760 -0.00240 -0.00016 -0.00419 -0.00434 2.04325 R15 2.65065 -0.00211 0.00036 -0.00338 -0.00302 2.64763 R16 2.66802 0.00337 0.00349 -0.00042 0.00306 2.67108 R17 2.63626 0.00005 0.00056 -0.00040 0.00017 2.63643 R18 2.05557 0.00052 0.00003 0.00138 0.00141 2.05699 R19 2.04402 0.00180 0.00023 0.00389 0.00412 2.04814 R20 2.59655 0.00438 0.00419 0.00306 0.00725 2.60380 R21 1.90927 0.00110 0.00138 0.00052 0.00189 1.91117 R22 2.88735 -0.00153 -0.00010 -0.00101 -0.00111 2.88624 R23 2.30871 0.00234 0.00104 0.00224 0.00328 2.31199 R24 2.05871 0.00080 0.00000 0.00213 0.00213 2.06084 R25 2.07262 -0.00022 -0.00018 -0.00002 -0.00020 2.07242 R26 2.07262 -0.00022 -0.00018 -0.00002 -0.00020 2.07242 A1 1.87015 0.00043 0.00032 0.00546 0.00576 1.87591 A2 1.93414 0.00019 -0.00026 0.00103 0.00076 1.93490 A3 1.93414 0.00019 -0.00026 0.00103 0.00076 1.93490 A4 1.91527 -0.00002 -0.00005 0.00252 0.00246 1.91773 A5 1.91527 -0.00002 -0.00005 0.00252 0.00246 1.91773 A6 1.89489 -0.00075 0.00029 -0.01221 -0.01192 1.88297 A7 1.91943 0.00045 -0.00033 0.00546 0.00513 1.92456 A8 1.92818 0.00012 -0.00023 0.00091 0.00067 1.92885 A9 1.92818 0.00012 -0.00023 0.00091 0.00067 1.92885 A10 1.89679 -0.00026 0.00027 -0.00240 -0.00213 1.89466 A11 1.89679 -0.00026 0.00027 -0.00240 -0.00213 1.89466 A12 1.89376 -0.00019 0.00027 -0.00269 -0.00242 1.89134 A13 2.08420 -0.00734 -0.00068 -0.01703 -0.01771 2.06649 A14 2.01155 0.00407 0.00134 0.01050 0.01183 2.02339 A15 2.18871 -0.00427 -0.00170 -0.00700 -0.00869 2.18001 A16 2.08293 0.00020 0.00036 -0.00350 -0.00314 2.07978 A17 2.11415 -0.00007 -0.00039 0.00249 0.00209 2.11624 A18 2.07727 -0.00116 0.00034 -0.00847 -0.00813 2.06914 A19 2.09177 0.00123 0.00005 0.00598 0.00604 2.09781 A20 2.09092 -0.00024 0.00007 0.00075 0.00082 2.09174 A21 2.09975 0.00083 -0.00028 0.00472 0.00445 2.10420 A22 2.09252 -0.00059 0.00021 -0.00547 -0.00527 2.08725 A23 2.07979 -0.00214 0.00007 -0.00769 -0.00762 2.07217 A24 2.14556 0.00444 0.00055 0.00957 0.01012 2.15568 A25 2.05784 -0.00230 -0.00062 -0.00187 -0.00250 2.05534 A26 2.11443 0.00111 -0.00022 0.00512 0.00491 2.11934 A27 2.09399 -0.00091 -0.00007 -0.00346 -0.00354 2.09045 A28 2.07477 -0.00020 0.00029 -0.00166 -0.00137 2.07340 A29 2.08416 0.00114 0.00011 0.00283 0.00295 2.08711 A30 2.12040 -0.00130 -0.00046 -0.00338 -0.00384 2.11656 A31 2.07862 0.00016 0.00035 0.00054 0.00089 2.07952 A32 2.25852 0.00162 -0.00079 0.00611 0.00532 2.26384 A33 1.99990 -0.00078 0.00064 -0.00402 -0.00338 1.99651 A34 2.02477 -0.00084 0.00015 -0.00209 -0.00194 2.02283 A35 1.98147 -0.00098 0.00125 -0.00564 -0.00439 1.97707 A36 2.15121 0.00594 0.00010 0.01802 0.01813 2.16934 A37 2.15051 -0.00496 -0.00135 -0.01238 -0.01373 2.13678 A38 1.88055 0.00164 0.00034 0.00958 0.00991 1.89045 A39 1.94460 -0.00060 -0.00061 -0.00103 -0.00163 1.94297 A40 1.94460 -0.00060 -0.00061 -0.00103 -0.00163 1.94297 A41 1.90583 -0.00046 0.00019 -0.00358 -0.00339 1.90244 A42 1.90583 -0.00046 0.00019 -0.00358 -0.00339 1.90244 A43 1.88203 0.00046 0.00051 -0.00059 -0.00008 1.88196 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.04782 0.00004 -0.00002 0.00109 0.00108 -1.04674 D3 1.04782 -0.00004 0.00002 -0.00109 -0.00108 1.04674 D4 1.05244 -0.00035 0.00001 -0.00700 -0.00699 1.04545 D5 -3.13697 -0.00031 -0.00000 -0.00591 -0.00592 3.14030 D6 -1.04133 -0.00039 0.00003 -0.00810 -0.00807 -1.04940 D7 -1.05244 0.00035 -0.00001 0.00700 0.00699 -1.04545 D8 1.04133 0.00039 -0.00003 0.00810 0.00807 1.04940 D9 3.13697 0.00031 0.00000 0.00591 0.00592 -3.14030 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.04039 0.00047 -0.00015 0.00594 0.00580 -1.03459 D12 1.04039 -0.00047 0.00015 -0.00594 -0.00580 1.03459 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D18 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D30 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D32 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D35 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D39 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D41 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D42 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D43 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D44 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D45 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D46 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D47 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D48 -1.05137 0.00012 0.00008 0.00108 0.00117 -1.05021 D49 1.05137 -0.00012 -0.00008 -0.00108 -0.00117 1.05021 D50 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D51 2.09022 0.00012 0.00008 0.00108 0.00117 2.09139 D52 -2.09022 -0.00012 -0.00008 -0.00108 -0.00117 -2.09139 Item Value Threshold Converged? Maximum Force 0.011007 0.000450 NO RMS Force 0.001943 0.000300 NO Maximum Displacement 0.105991 0.001800 NO RMS Displacement 0.035464 0.001200 NO Predicted change in Energy=-6.000092D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021482 -0.000000 -0.192682 2 6 0 -0.016388 -0.000000 1.326850 3 1 0 1.012748 -0.000000 1.702999 4 1 0 -0.527962 0.887366 1.712069 5 1 0 -0.527962 -0.887366 1.712069 6 8 0 -1.382142 -0.000000 -0.616210 7 6 0 -1.645063 -0.000000 -1.954931 8 6 0 -2.998567 -0.000000 -2.313055 9 6 0 -3.392080 -0.000000 -3.647403 10 6 0 -2.421681 -0.000000 -4.662125 11 6 0 -1.068320 0.000000 -4.299630 12 6 0 -0.673610 0.000000 -2.961493 13 1 0 0.383646 0.000000 -2.722976 14 1 0 -0.301741 0.000000 -5.072424 15 7 0 -2.734059 0.000000 -6.040650 16 6 0 -3.962402 -0.000000 -6.664916 17 6 0 -3.864832 0.000000 -8.189132 18 1 0 -4.876133 -0.000000 -8.597267 19 1 0 -3.332260 0.886261 -8.554650 20 1 0 -3.332260 -0.886261 -8.554650 21 8 0 -5.034876 -0.000000 -6.076158 22 1 0 -1.928062 0.000000 -6.651540 23 1 0 -4.440610 -0.000000 -3.911363 24 1 0 -3.743876 -0.000000 -1.524170 25 1 0 0.492563 -0.889036 -0.586020 26 1 0 0.492563 0.889036 -0.586020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519541 0.000000 3 H 2.159453 1.095723 0.000000 4 H 2.161485 1.094313 1.778001 0.000000 5 H 2.161485 1.094313 1.778001 1.774733 0.000000 6 O 1.425052 2.375030 3.333801 2.633995 2.633995 7 C 2.396151 3.663697 4.521550 3.934746 3.934746 8 C 3.654999 4.705561 5.676208 4.805511 4.805511 9 C 4.826596 6.011530 6.930319 6.141216 6.141216 10 C 5.073153 6.453934 7.232573 6.708498 6.708498 11 C 4.238265 5.723971 6.353141 6.100814 6.100814 12 C 2.844571 4.338413 4.959969 4.759287 4.759287 13 H 2.562522 4.069536 4.470462 4.613900 4.613900 14 H 4.887784 6.405633 6.901756 6.846016 6.846016 15 N 6.446457 7.852758 8.602480 8.109189 8.109189 16 C 7.577643 8.912876 9.735200 9.097070 9.097070 17 C 8.872122 10.264718 11.029281 10.485986 10.485986 18 H 9.705910 11.050123 11.864839 11.223921 11.223921 19 H 9.037103 10.460617 11.175147 10.642820 10.789595 20 H 9.037103 10.460617 11.175147 10.789595 10.642820 21 O 7.729774 8.943699 9.853377 9.041912 9.041912 22 H 6.734382 8.204219 8.857014 8.526292 8.526292 23 H 5.775576 6.856574 7.826888 6.907910 6.907910 24 H 3.953363 4.692812 5.748051 4.647878 4.647878 25 H 1.099701 2.169905 2.510097 3.078683 2.514495 26 H 1.099701 2.169905 2.510097 2.514495 3.078683 6 7 8 9 10 6 O 0.000000 7 C 1.364295 0.000000 8 C 2.343525 1.400080 0.000000 9 C 3.637029 2.432392 1.391164 0.000000 10 C 4.177327 2.816386 2.418868 1.404042 0.000000 11 C 3.696764 2.414590 2.769898 2.413558 1.401067 12 C 2.449973 1.398887 2.413689 2.803668 2.438832 13 H 2.748903 2.169228 3.406963 3.887245 3.410301 14 H 4.585314 3.394595 3.858366 3.403070 2.159281 15 N 5.590369 4.228358 3.736968 2.482060 1.413475 16 C 6.576061 5.249192 4.457317 3.070937 2.526855 17 C 7.969497 6.617600 5.939587 4.566267 3.810835 18 H 8.712361 7.386503 6.558701 5.167549 4.637852 19 H 8.222362 6.869380 6.313027 4.986994 4.094675 20 H 8.222362 6.869380 6.313027 4.986994 4.094675 21 O 6.569132 5.336229 4.278726 2.932171 2.971242 22 H 6.059970 4.705127 4.468605 3.341885 2.049740 23 H 4.495804 3.412141 2.152690 1.081244 2.154000 24 H 2.530253 2.142562 1.085277 2.152180 3.405138 25 H 2.075046 2.689563 3.995125 5.025227 5.088991 26 H 2.075046 2.689563 3.995125 5.025227 5.088991 11 12 13 14 15 11 C 0.000000 12 C 1.395137 0.000000 13 H 2.143371 1.083826 0.000000 14 H 1.088510 2.143436 2.447378 0.000000 15 N 2.409531 3.704951 4.552696 2.617945 0.000000 16 C 3.737685 4.952928 5.867454 3.992051 1.377873 17 C 4.790481 6.124713 6.923035 4.733866 2.427884 18 H 5.741874 7.030160 7.884958 5.774910 3.335381 19 H 4.900620 6.255980 6.971501 4.700575 2.731940 20 H 4.900620 6.255980 6.971501 4.700575 2.731940 21 O 4.346219 5.359270 6.372143 4.838394 2.301091 22 H 2.504124 3.897448 4.558246 2.266832 1.011345 23 H 3.394568 3.884912 4.968471 4.298639 2.728769 24 H 3.855099 3.390049 4.298090 4.943522 4.627994 25 H 4.125244 2.791633 2.317074 4.642103 6.399568 26 H 4.125244 2.791633 2.317074 4.642103 6.399568 16 17 18 19 20 16 C 0.000000 17 C 1.527335 0.000000 18 H 2.137494 1.090552 0.000000 19 H 2.180282 1.096675 1.780679 0.000000 20 H 2.180282 1.096675 1.780679 1.772522 0.000000 21 O 1.223454 2.415298 2.526102 3.134850 3.134850 22 H 2.034384 2.472907 3.532276 2.525680 2.525680 23 H 2.794770 4.316344 4.706100 4.855308 4.855308 24 H 5.145389 6.666060 7.163149 7.098066 7.098066 25 H 7.588812 8.808211 9.684697 9.015543 8.839024 26 H 7.588812 8.808211 9.684697 8.839024 9.015543 21 22 23 24 25 21 O 0.000000 22 H 3.159646 0.000000 23 H 2.244881 3.717724 0.000000 24 H 4.731519 5.439404 2.486791 0.000000 25 H 7.841210 6.590929 6.015354 4.429213 0.000000 26 H 7.841210 6.590929 6.015354 4.429213 1.778072 26 26 H 0.000000 Stoichiometry C10H13NO2 Framework group CS[SG(C10H7NO2),X(H6)] Deg. of freedom 46 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.509687 3.689540 -0.000000 2 6 0 -1.226718 5.182501 -0.000000 3 1 0 -2.165919 5.746867 -0.000000 4 1 0 -0.651411 5.463789 0.887366 5 1 0 -0.651411 5.463789 -0.887366 6 8 0 -0.253949 3.015824 -0.000000 7 6 0 -0.249497 1.651536 -0.000000 8 6 0 1.011610 1.043395 -0.000000 9 6 0 1.145117 -0.341347 0.000000 10 6 0 0.000000 -1.153778 0.000000 11 6 0 -1.260139 -0.541373 0.000000 12 6 0 -1.394101 0.847318 -0.000000 13 1 0 -2.386996 1.281875 -0.000000 14 1 0 -2.159280 -1.154886 0.000000 15 7 0 0.045469 -2.566521 0.000000 16 6 0 1.133245 -3.412261 0.000000 17 6 0 0.748586 -4.890365 0.000000 18 1 0 1.664213 -5.482758 0.000000 19 1 0 0.156394 -5.148330 0.886261 20 1 0 0.156394 -5.148330 -0.886261 21 8 0 2.297862 -3.037419 0.000000 22 1 0 -0.861694 -3.013594 0.000000 23 1 0 2.124621 -0.799233 0.000000 24 1 0 1.892917 1.676739 -0.000000 25 1 0 -2.088959 3.400747 -0.889036 26 1 0 -2.088959 3.400747 0.889036 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3131320 0.2961713 0.2732687 Standard basis: 6-31G(d) (6D, 7F) There are 163 symmetry adapted cartesian basis functions of A' symmetry. There are 58 symmetry adapted cartesian basis functions of A" symmetry. There are 163 symmetry adapted basis functions of A' symmetry. There are 58 symmetry adapted basis functions of A" symmetry. 221 basis functions, 416 primitive gaussians, 221 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 747.2718302046 Hartrees. NAtoms= 26 NActive= 26 NUniq= 23 SFac= 1.28D+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= 221 RedAO= T EigKep= 4.16D-04 NBF= 163 58 NBsUse= 221 1.00D-06 EigRej= -1.00D+00 NBFU= 163 58 Initial guess from the checkpoint file: "/scratch/webmo-13362/556294/Gau-11389.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999980 0.000000 -0.000000 0.006387 Ang= 0.73 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=459311330. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -594.105404213 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0095 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 -0.000463125 -0.000000000 0.001125084 2 6 0.000323411 0.000000000 -0.000242859 3 1 -0.000186610 -0.000000000 -0.000171432 4 1 -0.000042672 0.000046259 0.000116581 5 1 -0.000042672 -0.000046259 0.000116581 6 8 0.001306986 0.000000000 0.002027730 7 6 -0.000446350 0.000000000 -0.000885398 8 6 -0.001065904 0.000000000 -0.002884689 9 6 -0.000931458 -0.000000000 0.002274247 10 6 0.001631461 0.000000000 0.000610400 11 6 -0.001275789 -0.000000000 -0.000630088 12 6 -0.000377285 -0.000000000 -0.000337488 13 1 -0.000112815 -0.000000000 -0.000199417 14 1 0.000022952 0.000000000 -0.000230251 15 7 0.000634862 0.000000000 -0.000996878 16 6 -0.000305417 -0.000000000 -0.000028778 17 6 -0.000518752 -0.000000000 0.000645780 18 1 0.000084878 0.000000000 0.000018868 19 1 -0.000030258 0.000076662 0.000135711 20 1 -0.000030258 -0.000076662 0.000135711 21 8 0.001260585 0.000000000 -0.000091685 22 1 -0.000136584 0.000000000 -0.000288968 23 1 0.000199360 0.000000000 -0.000393794 24 1 0.000059470 -0.000000000 0.000320770 25 1 0.000220991 -0.000033191 -0.000072870 26 1 0.000220991 0.000033191 -0.000072870 ------------------------------------------------------------------- Cartesian Forces: Max 0.002884689 RMS 0.000658390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003030656 RMS 0.000571735 Search for a local minimum. Step number 5 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -5.27D-04 DEPred=-6.00D-04 R= 8.78D-01 TightC=F SS= 1.41D+00 RLast= 6.21D-02 DXNew= 1.4270D+00 1.8639D-01 Trust test= 8.78D-01 RLast= 6.21D-02 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00234 0.00237 Eigenvalues --- 0.00237 0.00369 0.00369 0.01277 0.01512 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.05122 0.05535 0.05547 Eigenvalues --- 0.05551 0.06911 0.07221 0.10825 0.13469 Eigenvalues --- 0.14648 0.15786 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16013 0.16024 Eigenvalues --- 0.16116 0.17230 0.21852 0.22007 0.22519 Eigenvalues --- 0.23144 0.24456 0.24882 0.25003 0.25237 Eigenvalues --- 0.27931 0.28488 0.29386 0.30523 0.32317 Eigenvalues --- 0.33128 0.34679 0.34782 0.34811 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34870 0.34958 0.37037 0.37831 Eigenvalues --- 0.38296 0.40999 0.41643 0.41803 0.45792 Eigenvalues --- 0.52155 0.78899 RFO step: Lambda=-1.04312484D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.11197. Iteration 1 RMS(Cart)= 0.01175967 RMS(Int)= 0.00004474 Iteration 2 RMS(Cart)= 0.00009656 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 ClnCor: largest displacement from symmetrization is 8.09D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87152 -0.00018 0.00041 -0.00135 -0.00094 2.87057 R2 2.69296 0.00027 0.00139 -0.00173 -0.00034 2.69262 R3 2.07813 0.00016 -0.00030 0.00089 0.00059 2.07873 R4 2.07813 0.00016 -0.00030 0.00089 0.00059 2.07873 R5 2.07062 -0.00023 -0.00001 -0.00068 -0.00070 2.06992 R6 2.06795 0.00010 -0.00008 0.00036 0.00029 2.06824 R7 2.06795 0.00010 -0.00008 0.00036 0.00029 2.06824 R8 2.57814 0.00303 0.00365 0.00118 0.00484 2.58298 R9 2.64577 0.00109 -0.00042 0.00313 0.00271 2.64848 R10 2.64351 0.00059 0.00059 -0.00000 0.00059 2.64411 R11 2.62892 -0.00148 0.00020 -0.00337 -0.00317 2.62575 R12 2.05088 0.00019 -0.00008 0.00070 0.00063 2.05150 R13 2.65326 0.00090 -0.00160 0.00545 0.00385 2.65711 R14 2.04325 -0.00010 0.00049 -0.00129 -0.00080 2.04246 R15 2.64763 -0.00177 0.00034 -0.00486 -0.00452 2.64311 R16 2.67108 0.00025 -0.00034 0.00203 0.00169 2.67277 R17 2.63643 0.00019 -0.00002 0.00059 0.00057 2.63699 R18 2.05699 0.00018 -0.00016 0.00080 0.00064 2.05763 R19 2.04814 -0.00015 -0.00046 0.00072 0.00026 2.04840 R20 2.60380 -0.00078 -0.00081 -0.00013 -0.00094 2.60286 R21 1.91117 0.00007 -0.00021 0.00101 0.00079 1.91196 R22 2.88624 -0.00097 0.00012 -0.00406 -0.00394 2.88231 R23 2.31199 -0.00115 -0.00037 -0.00029 -0.00066 2.31134 R24 2.06084 -0.00009 -0.00024 0.00026 0.00003 2.06087 R25 2.07242 0.00000 0.00002 -0.00015 -0.00013 2.07228 R26 2.07242 0.00000 0.00002 -0.00015 -0.00013 2.07228 A1 1.87591 0.00026 -0.00065 0.00250 0.00186 1.87777 A2 1.93490 -0.00007 -0.00009 -0.00012 -0.00021 1.93469 A3 1.93490 -0.00007 -0.00009 -0.00012 -0.00021 1.93469 A4 1.91773 -0.00003 -0.00028 0.00098 0.00071 1.91844 A5 1.91773 -0.00003 -0.00028 0.00098 0.00071 1.91844 A6 1.88297 -0.00007 0.00133 -0.00414 -0.00281 1.88016 A7 1.92456 -0.00019 -0.00057 -0.00050 -0.00107 1.92350 A8 1.92885 0.00013 -0.00008 0.00095 0.00088 1.92973 A9 1.92885 0.00013 -0.00008 0.00095 0.00088 1.92973 A10 1.89466 0.00001 0.00024 -0.00040 -0.00016 1.89450 A11 1.89466 0.00001 0.00024 -0.00040 -0.00016 1.89450 A12 1.89134 -0.00010 0.00027 -0.00066 -0.00039 1.89095 A13 2.06649 0.00170 0.00198 0.00003 0.00201 2.06850 A14 2.02339 0.00058 -0.00133 0.00540 0.00407 2.02746 A15 2.18001 0.00030 0.00097 -0.00247 -0.00150 2.17852 A16 2.07978 -0.00089 0.00035 -0.00293 -0.00258 2.07721 A17 2.11624 0.00029 -0.00023 0.00116 0.00093 2.11717 A18 2.06914 -0.00042 0.00091 -0.00368 -0.00277 2.06636 A19 2.09781 0.00013 -0.00068 0.00252 0.00184 2.09965 A20 2.09174 -0.00006 -0.00009 -0.00049 -0.00058 2.09116 A21 2.10420 0.00047 -0.00050 0.00401 0.00351 2.10771 A22 2.08725 -0.00041 0.00059 -0.00352 -0.00293 2.08432 A23 2.07217 0.00045 0.00085 0.00033 0.00118 2.07334 A24 2.15568 -0.00091 -0.00113 -0.00166 -0.00279 2.15288 A25 2.05534 0.00047 0.00028 0.00134 0.00162 2.05696 A26 2.11934 -0.00024 -0.00055 -0.00068 -0.00124 2.11810 A27 2.09045 -0.00003 0.00040 -0.00099 -0.00060 2.08985 A28 2.07340 0.00027 0.00015 0.00168 0.00183 2.07523 A29 2.08711 0.00045 -0.00033 0.00261 0.00228 2.08939 A30 2.11656 -0.00005 0.00043 -0.00127 -0.00084 2.11572 A31 2.07952 -0.00040 -0.00010 -0.00134 -0.00144 2.07808 A32 2.26384 -0.00257 -0.00060 -0.01240 -0.01299 2.25084 A33 1.99651 0.00158 0.00038 0.00785 0.00823 2.00474 A34 2.02283 0.00099 0.00022 0.00455 0.00476 2.02760 A35 1.97707 0.00107 0.00049 0.00368 0.00417 1.98124 A36 2.16934 -0.00114 -0.00203 -0.00077 -0.00280 2.16654 A37 2.13678 0.00008 0.00154 -0.00291 -0.00137 2.13540 A38 1.89045 0.00008 -0.00111 0.00272 0.00161 1.89207 A39 1.94297 -0.00018 0.00018 -0.00180 -0.00162 1.94135 A40 1.94297 -0.00018 0.00018 -0.00180 -0.00162 1.94135 A41 1.90244 0.00005 0.00038 -0.00025 0.00013 1.90257 A42 1.90244 0.00005 0.00038 -0.00025 0.00013 1.90257 A43 1.88196 0.00019 0.00001 0.00139 0.00140 1.88335 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04674 -0.00002 -0.00012 -0.00021 -0.00033 -1.04707 D3 1.04674 0.00002 0.00012 0.00021 0.00033 1.04707 D4 1.04545 -0.00009 0.00078 -0.00268 -0.00190 1.04355 D5 3.14030 -0.00011 0.00066 -0.00289 -0.00223 3.13807 D6 -1.04940 -0.00007 0.00090 -0.00248 -0.00157 -1.05098 D7 -1.04545 0.00009 -0.00078 0.00268 0.00190 -1.04355 D8 1.04940 0.00007 -0.00090 0.00248 0.00157 1.05098 D9 -3.14030 0.00011 -0.00066 0.00289 0.00223 -3.13807 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.03459 0.00006 -0.00065 0.00194 0.00129 -1.03330 D12 1.03459 -0.00006 0.00065 -0.00194 -0.00129 1.03330 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D35 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D39 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D41 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D42 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D43 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D44 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D45 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D46 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D47 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D48 -1.05021 0.00000 -0.00013 0.00034 0.00021 -1.04999 D49 1.05021 -0.00000 0.00013 -0.00034 -0.00021 1.04999 D50 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D51 2.09139 0.00000 -0.00013 0.00034 0.00021 2.09160 D52 -2.09139 -0.00000 0.00013 -0.00034 -0.00021 -2.09160 Item Value Threshold Converged? Maximum Force 0.003031 0.000450 NO RMS Force 0.000572 0.000300 NO Maximum Displacement 0.037132 0.001800 NO RMS Displacement 0.011765 0.001200 NO Predicted change in Energy=-6.065022D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024764 -0.000000 -0.188221 2 6 0 -0.021695 -0.000000 1.330818 3 1 0 1.006995 -0.000000 1.707110 4 1 0 -0.533391 0.887366 1.716307 5 1 0 -0.533391 -0.887366 1.716307 6 8 0 -1.383897 -0.000000 -0.616035 7 6 0 -1.645731 -0.000000 -1.957577 8 6 0 -2.998719 -0.000000 -2.323178 9 6 0 -3.385996 -0.000000 -3.657603 10 6 0 -2.409221 -0.000000 -4.669026 11 6 0 -1.059526 0.000000 -4.302125 12 6 0 -0.671370 0.000000 -2.961759 13 1 0 0.385175 0.000000 -2.719492 14 1 0 -0.290296 0.000000 -5.072763 15 7 0 -2.718892 0.000000 -6.049079 16 6 0 -3.953511 -0.000000 -6.659715 17 6 0 -3.879003 0.000000 -8.183146 18 1 0 -4.895710 -0.000000 -8.577656 19 1 0 -3.351598 0.886657 -8.554937 20 1 0 -3.351598 -0.886657 -8.554937 21 8 0 -5.017527 -0.000000 -6.056508 22 1 0 -1.916317 0.000000 -6.665151 23 1 0 -4.432018 -0.000000 -3.929658 24 1 0 -3.746209 -0.000000 -1.535900 25 1 0 0.491681 -0.888378 -0.580775 26 1 0 0.491681 0.888378 -0.580775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519041 0.000000 3 H 2.157963 1.095353 0.000000 4 H 2.161792 1.094465 1.777721 0.000000 5 H 2.161792 1.094465 1.777721 1.774732 0.000000 6 O 1.424874 2.376096 3.333672 2.636398 2.636398 7 C 2.399615 3.667565 4.524034 3.939814 3.939814 8 C 3.660935 4.713210 5.682338 4.814841 4.814841 9 C 4.830579 6.016882 6.933868 6.148470 6.148470 10 C 5.075751 6.457430 7.233646 6.714062 6.714062 11 C 4.242045 5.727752 6.354638 6.106207 6.106207 12 C 2.847914 4.341462 4.961376 4.763482 4.763482 13 H 2.564252 4.070695 4.470064 4.616004 4.616004 14 H 4.891754 6.409211 6.902872 6.851130 6.851130 15 N 6.450425 7.857337 8.604691 8.115729 8.115729 16 C 7.570686 8.905492 9.726787 9.090785 9.090785 17 C 8.875471 10.266174 11.031326 10.487121 10.487121 18 H 9.700966 11.042367 11.858261 11.215298 11.215298 19 H 9.047427 10.469125 11.184503 10.650857 10.797588 20 H 9.047427 10.469125 11.184503 10.797588 10.650857 21 O 7.704835 8.918011 9.826934 9.017291 9.017291 22 H 6.747488 8.217366 8.867948 8.541003 8.541003 23 H 5.781197 6.864659 7.833008 6.918354 6.918354 24 H 3.957953 4.700008 5.754135 4.656873 4.656873 25 H 1.100014 2.169552 2.507825 3.079062 2.515424 26 H 1.100014 2.169552 2.507825 2.515424 3.079062 6 7 8 9 10 6 O 0.000000 7 C 1.366854 0.000000 8 C 2.349890 1.401513 0.000000 9 C 3.641365 2.432820 1.389487 0.000000 10 C 4.180672 2.816891 2.418783 1.406082 0.000000 11 C 3.700335 2.416722 2.770686 2.414099 1.398675 12 C 2.451554 1.399200 2.413366 2.802391 2.436162 13 H 2.748481 2.169123 3.407022 3.886101 3.407246 14 H 4.588941 3.397291 3.859504 3.403827 2.157045 15 N 5.594656 4.229902 3.736395 2.482778 1.414370 16 C 6.567266 5.237934 4.440404 3.055282 2.519460 17 C 7.967856 6.614017 5.925718 4.552318 3.809108 18 H 8.701738 7.374810 6.535830 5.146470 4.632496 19 H 8.227039 6.871776 6.304404 4.977070 4.095674 20 H 8.227039 6.871776 6.304404 4.977070 4.095674 21 O 6.542325 5.307565 4.244213 2.901144 2.954381 22 H 6.072501 4.715344 4.474854 3.347432 2.056081 23 H 4.502348 3.413575 2.152934 1.080821 2.153688 24 H 2.535088 2.142386 1.085609 2.152063 3.406466 25 H 2.075633 2.693200 4.001009 5.029162 5.090996 26 H 2.075633 2.693200 4.001009 5.029162 5.090996 11 12 13 14 15 11 C 0.000000 12 C 1.395438 0.000000 13 H 2.142869 1.083965 0.000000 14 H 1.088851 2.145123 2.448294 0.000000 15 N 2.409428 3.704577 4.552074 2.617493 0.000000 16 C 3.732744 4.944424 5.860849 3.992188 1.377375 17 C 4.797059 6.127952 6.930709 4.749032 2.429012 18 H 5.744256 7.027328 7.887067 5.787410 3.336501 19 H 4.911839 6.265255 6.985846 4.720516 2.732362 20 H 4.911839 6.265255 6.985846 4.720516 2.732362 21 O 4.329392 5.335405 6.350186 4.828506 2.298647 22 H 2.513559 3.907045 4.567831 2.275883 1.011766 23 H 3.392998 3.883207 4.966874 4.296574 2.725206 24 H 3.856198 3.389352 4.297583 4.944970 4.628624 25 H 4.128426 2.794815 2.318334 4.645283 6.403073 26 H 4.128426 2.794815 2.318334 4.645283 6.403073 16 17 18 19 20 16 C 0.000000 17 C 1.525253 0.000000 18 H 2.136876 1.090565 0.000000 19 H 2.177229 1.096606 1.780718 0.000000 20 H 2.177229 1.096606 1.780718 1.773313 0.000000 21 O 1.223106 2.412225 2.524089 3.131075 3.131075 22 H 2.037201 2.481218 3.540404 2.533275 2.533275 23 H 2.771675 4.289288 4.671070 4.831840 4.831840 24 H 5.128006 6.648572 7.134962 7.085814 7.085814 25 H 7.583038 8.814088 9.683145 9.028223 8.852009 26 H 7.583038 8.814088 9.683145 8.852009 9.028223 21 22 23 24 25 21 O 0.000000 22 H 3.160372 0.000000 23 H 2.205972 3.716405 0.000000 24 H 4.695971 5.445889 2.490062 0.000000 25 H 7.818199 6.603582 6.020551 4.434094 0.000000 26 H 7.818199 6.603582 6.020551 4.434094 1.776757 26 26 H 0.000000 Stoichiometry C10H13NO2 Framework group CS[SG(C10H7NO2),X(H6)] Deg. of freedom 46 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.537133 3.678382 0.000000 2 6 0 -1.266160 5.173059 0.000000 3 1 0 -2.210104 5.728727 0.000000 4 1 0 -0.693324 5.459930 0.887366 5 1 0 -0.693324 5.459930 -0.887366 6 8 0 -0.277459 3.012434 0.000000 7 6 0 -0.261896 1.645669 0.000000 8 6 0 1.002956 1.042022 -0.000000 9 6 0 1.143188 -0.340371 -0.000000 10 6 0 0.000000 -1.159021 -0.000000 11 6 0 -1.261379 -0.554690 0.000000 12 6 0 -1.401403 0.833704 0.000000 13 1 0 -2.396920 1.262569 0.000000 14 1 0 -2.156994 -1.173940 0.000000 15 7 0 0.055668 -2.572295 -0.000000 16 6 0 1.159896 -3.395607 -0.000000 17 6 0 0.811824 -4.880613 -0.000000 18 1 0 1.740697 -5.452038 -0.000000 19 1 0 0.226009 -5.151176 0.886657 20 1 0 0.226009 -5.151176 -0.886657 21 8 0 2.315262 -2.994213 -0.000000 22 1 0 -0.844865 -3.033500 0.000000 23 1 0 2.122981 -0.796637 -0.000000 24 1 0 1.880189 1.681560 -0.000000 25 1 0 -2.115914 3.385419 -0.888378 26 1 0 -2.115914 3.385419 0.888378 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3163049 0.2966884 0.2737302 Standard basis: 6-31G(d) (6D, 7F) There are 163 symmetry adapted cartesian basis functions of A' symmetry. There are 58 symmetry adapted cartesian basis functions of A" symmetry. There are 163 symmetry adapted basis functions of A' symmetry. There are 58 symmetry adapted basis functions of A" symmetry. 221 basis functions, 416 primitive gaussians, 221 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 747.5842217996 Hartrees. NAtoms= 26 NActive= 26 NUniq= 23 SFac= 1.28D+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= 221 RedAO= T EigKep= 4.16D-04 NBF= 163 58 NBsUse= 221 1.00D-06 EigRej= -1.00D+00 NBFU= 163 58 Initial guess from the checkpoint file: "/scratch/webmo-13362/556294/Gau-11389.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999990 -0.000000 0.000000 -0.004462 Ang= -0.51 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=459311330. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -594.105447560 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0095 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 0.000000148 -0.000000000 0.000182125 2 6 -0.000094395 -0.000000000 -0.000026646 3 1 0.000034999 0.000000000 -0.000053145 4 1 -0.000010071 -0.000006119 0.000036574 5 1 -0.000010071 0.000006119 0.000036574 6 8 0.000039584 -0.000000000 0.000331426 7 6 0.000243000 0.000000000 -0.000692485 8 6 0.000144205 0.000000000 -0.000412545 9 6 0.000045012 -0.000000000 0.000688638 10 6 0.000072976 -0.000000000 0.000279857 11 6 -0.000155133 0.000000000 -0.000301986 12 6 0.000069199 -0.000000000 0.000310361 13 1 -0.000153001 -0.000000000 -0.000143286 14 1 0.000010177 -0.000000000 0.000102091 15 7 -0.000123373 -0.000000000 -0.000101939 16 6 -0.000088551 0.000000000 -0.000327214 17 6 -0.000056664 -0.000000000 0.000046289 18 1 0.000092957 0.000000000 0.000125409 19 1 0.000057167 0.000014367 -0.000090495 20 1 0.000057167 -0.000014367 -0.000090495 21 8 -0.000016143 0.000000000 -0.000313686 22 1 -0.000311674 -0.000000000 0.000265613 23 1 0.000165828 0.000000000 0.000050784 24 1 -0.000027660 -0.000000000 0.000037037 25 1 0.000007158 -0.000044821 0.000030572 26 1 0.000007158 0.000044821 0.000030572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000692485 RMS 0.000168692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001602355 RMS 0.000264818 Search for a local minimum. Step number 6 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= -4.33D-05 DEPred=-6.07D-05 R= 7.15D-01 TightC=F SS= 1.41D+00 RLast= 2.29D-02 DXNew= 1.4270D+00 6.8803D-02 Trust test= 7.15D-01 RLast= 2.29D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00234 0.00237 Eigenvalues --- 0.00237 0.00369 0.00369 0.01277 0.01511 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.05103 0.05464 0.05531 Eigenvalues --- 0.05554 0.06929 0.07219 0.10854 0.13480 Eigenvalues --- 0.14619 0.15975 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16012 0.16073 Eigenvalues --- 0.16164 0.20915 0.21977 0.22144 0.23077 Eigenvalues --- 0.23490 0.24722 0.24881 0.25004 0.27535 Eigenvalues --- 0.28393 0.28521 0.29449 0.30425 0.31998 Eigenvalues --- 0.34036 0.34455 0.34766 0.34798 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34931 0.35041 0.37062 0.37715 Eigenvalues --- 0.38551 0.38724 0.41621 0.41963 0.46557 Eigenvalues --- 0.53098 0.79854 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-2.73793745D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81746 0.18254 Iteration 1 RMS(Cart)= 0.00584267 RMS(Int)= 0.00000786 Iteration 2 RMS(Cart)= 0.00001833 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 6.08D-10 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87057 -0.00001 0.00017 -0.00036 -0.00019 2.87039 R2 2.69262 0.00001 0.00006 -0.00028 -0.00021 2.69241 R3 2.07873 0.00003 -0.00011 0.00028 0.00017 2.07890 R4 2.07873 0.00003 -0.00011 0.00028 0.00017 2.07890 R5 2.06992 0.00001 0.00013 -0.00014 -0.00002 2.06990 R6 2.06824 0.00001 -0.00005 0.00014 0.00009 2.06833 R7 2.06824 0.00001 -0.00005 0.00014 0.00009 2.06833 R8 2.58298 0.00055 -0.00088 0.00284 0.00195 2.58493 R9 2.64848 -0.00007 -0.00049 0.00055 0.00005 2.64853 R10 2.64411 -0.00026 -0.00011 -0.00029 -0.00040 2.64370 R11 2.62575 -0.00038 0.00058 -0.00189 -0.00132 2.62443 R12 2.05150 0.00005 -0.00011 0.00025 0.00014 2.05164 R13 2.65711 0.00005 -0.00070 0.00096 0.00026 2.65737 R14 2.04246 -0.00017 0.00015 -0.00065 -0.00050 2.04195 R15 2.64311 0.00002 0.00083 -0.00139 -0.00056 2.64255 R16 2.67277 0.00056 -0.00031 0.00148 0.00117 2.67394 R17 2.63699 0.00013 -0.00010 0.00024 0.00013 2.63713 R18 2.05763 -0.00007 -0.00012 0.00003 -0.00008 2.05755 R19 2.04840 -0.00018 -0.00005 -0.00044 -0.00049 2.04791 R20 2.60286 0.00025 0.00017 -0.00034 -0.00017 2.60269 R21 1.91196 -0.00041 -0.00015 -0.00095 -0.00110 1.91086 R22 2.88231 0.00002 0.00072 -0.00108 -0.00036 2.88195 R23 2.31134 -0.00014 0.00012 -0.00079 -0.00067 2.31066 R24 2.06087 -0.00013 -0.00000 -0.00030 -0.00031 2.06056 R25 2.07228 0.00007 0.00002 0.00017 0.00019 2.07248 R26 2.07228 0.00007 0.00002 0.00017 0.00019 2.07248 A1 1.87777 -0.00006 -0.00034 0.00031 -0.00003 1.87774 A2 1.93469 -0.00002 0.00004 -0.00026 -0.00022 1.93447 A3 1.93469 -0.00002 0.00004 -0.00026 -0.00022 1.93447 A4 1.91844 0.00003 -0.00013 0.00042 0.00029 1.91873 A5 1.91844 0.00003 -0.00013 0.00042 0.00029 1.91873 A6 1.88016 0.00003 0.00051 -0.00060 -0.00009 1.88007 A7 1.92350 -0.00011 0.00020 -0.00082 -0.00063 1.92287 A8 1.92973 0.00006 -0.00016 0.00060 0.00044 1.93016 A9 1.92973 0.00006 -0.00016 0.00060 0.00044 1.93016 A10 1.89450 0.00002 0.00003 -0.00005 -0.00002 1.89448 A11 1.89450 0.00002 0.00003 -0.00005 -0.00002 1.89448 A12 1.89095 -0.00004 0.00007 -0.00029 -0.00022 1.89073 A13 2.06850 0.00078 -0.00037 0.00372 0.00335 2.07185 A14 2.02746 -0.00053 -0.00074 -0.00069 -0.00144 2.02603 A15 2.17852 0.00060 0.00027 0.00201 0.00228 2.18079 A16 2.07721 -0.00007 0.00047 -0.00131 -0.00084 2.07636 A17 2.11717 0.00026 -0.00017 0.00127 0.00110 2.11827 A18 2.06636 -0.00014 0.00051 -0.00133 -0.00082 2.06554 A19 2.09965 -0.00013 -0.00034 0.00006 -0.00028 2.09937 A20 2.09116 -0.00003 0.00011 -0.00028 -0.00017 2.09099 A21 2.10771 0.00001 -0.00064 0.00097 0.00033 2.10803 A22 2.08432 0.00002 0.00053 -0.00069 -0.00016 2.08416 A23 2.07334 -0.00021 -0.00022 -0.00045 -0.00066 2.07268 A24 2.15288 0.00095 0.00051 0.00244 0.00295 2.15584 A25 2.05696 -0.00074 -0.00029 -0.00200 -0.00229 2.05466 A26 2.11810 0.00018 0.00023 0.00049 0.00071 2.11881 A27 2.08985 -0.00001 0.00011 -0.00016 -0.00005 2.08981 A28 2.07523 -0.00017 -0.00033 -0.00033 -0.00066 2.07457 A29 2.08939 -0.00013 -0.00042 0.00028 -0.00014 2.08925 A30 2.11572 0.00017 0.00015 0.00063 0.00079 2.11651 A31 2.07808 -0.00004 0.00026 -0.00091 -0.00065 2.07743 A32 2.25084 0.00160 0.00237 0.00282 0.00519 2.25604 A33 2.00474 -0.00082 -0.00150 -0.00098 -0.00248 2.00226 A34 2.02760 -0.00078 -0.00087 -0.00184 -0.00271 2.02488 A35 1.98124 -0.00032 -0.00076 -0.00010 -0.00087 1.98037 A36 2.16654 0.00049 0.00051 0.00088 0.00139 2.16793 A37 2.13540 -0.00016 0.00025 -0.00078 -0.00053 2.13488 A38 1.89207 -0.00015 -0.00029 -0.00040 -0.00070 1.89137 A39 1.94135 0.00011 0.00030 0.00017 0.00047 1.94181 A40 1.94135 0.00011 0.00030 0.00017 0.00047 1.94181 A41 1.90257 0.00002 -0.00002 0.00007 0.00005 1.90262 A42 1.90257 0.00002 -0.00002 0.00007 0.00005 1.90262 A43 1.88335 -0.00010 -0.00026 -0.00008 -0.00033 1.88302 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04707 -0.00001 0.00006 -0.00021 -0.00015 -1.04722 D3 1.04707 0.00001 -0.00006 0.00021 0.00015 1.04722 D4 1.04355 0.00001 0.00035 -0.00055 -0.00020 1.04335 D5 3.13807 -0.00000 0.00041 -0.00075 -0.00035 3.13772 D6 -1.05098 0.00001 0.00029 -0.00034 -0.00005 -1.05103 D7 -1.04355 -0.00001 -0.00035 0.00055 0.00020 -1.04335 D8 1.05098 -0.00001 -0.00029 0.00034 0.00005 1.05103 D9 -3.13807 0.00000 -0.00041 0.00075 0.00035 -3.13772 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.03330 -0.00004 -0.00024 0.00012 -0.00012 -1.03342 D12 1.03330 0.00004 0.00024 -0.00012 0.00012 1.03342 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D35 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D37 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D38 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D39 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D41 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D42 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D43 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D44 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D45 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D46 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D47 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D48 -1.04999 -0.00001 -0.00004 -0.00007 -0.00011 -1.05010 D49 1.04999 0.00001 0.00004 0.00007 0.00011 1.05010 D50 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D51 2.09160 -0.00001 -0.00004 -0.00007 -0.00011 2.09149 D52 -2.09160 0.00001 0.00004 0.00007 0.00011 -2.09149 Item Value Threshold Converged? Maximum Force 0.001602 0.000450 NO RMS Force 0.000265 0.000300 YES Maximum Displacement 0.021045 0.001800 NO RMS Displacement 0.005837 0.001200 NO Predicted change in Energy=-1.369078D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020954 -0.000000 -0.185204 2 6 0 -0.021229 -0.000000 1.333738 3 1 0 1.006859 -0.000000 1.711645 4 1 0 -0.533581 0.887334 1.718565 5 1 0 -0.533581 -0.887334 1.718565 6 8 0 -1.379047 -0.000000 -0.615931 7 6 0 -1.642662 -0.000000 -1.958177 8 6 0 -2.996627 -0.000000 -2.320247 9 6 0 -3.388662 -0.000000 -3.652557 10 6 0 -2.415381 -0.000000 -4.667531 11 6 0 -1.064920 0.000000 -4.304600 12 6 0 -0.671928 0.000000 -2.965570 13 1 0 0.385382 0.000000 -2.727848 14 1 0 -0.297984 0.000000 -5.077457 15 7 0 -2.726000 0.000000 -6.048007 16 6 0 -3.957712 -0.000000 -6.664283 17 6 0 -3.874877 0.000000 -8.187095 18 1 0 -4.889537 -0.000000 -8.586398 19 1 0 -3.345557 0.886632 -8.556514 20 1 0 -3.345557 -0.886632 -8.556514 21 8 0 -5.025017 -0.000000 -6.067645 22 1 0 -1.922720 0.000000 -6.662204 23 1 0 -4.435339 -0.000000 -3.921003 24 1 0 -3.741459 -0.000000 -1.530355 25 1 0 0.496620 -0.888424 -0.576425 26 1 0 0.496620 0.888424 -0.576425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518942 0.000000 3 H 2.157414 1.095344 0.000000 4 H 2.162055 1.094512 1.777741 0.000000 5 H 2.162055 1.094512 1.777741 1.774668 0.000000 6 O 1.424761 2.375896 3.333191 2.636673 2.636673 7 C 2.402784 3.669571 4.526319 3.941555 3.941555 8 C 3.662382 4.712176 5.681906 4.813103 4.813103 9 C 4.833631 6.016871 6.935075 6.147178 6.147178 10 C 5.081785 6.461207 7.239173 6.716454 6.716454 11 C 4.249622 5.734121 6.362977 6.111317 6.111317 12 C 2.855556 4.348271 4.969373 4.769446 4.769446 13 H 2.574907 4.081889 4.482782 4.626277 4.626277 14 H 4.900090 6.417166 6.913359 6.857753 6.857753 15 N 6.456759 7.861676 8.610833 8.118726 8.118726 16 C 7.581328 8.914272 9.736691 9.098581 9.098581 17 C 8.881610 10.271167 11.037047 10.491603 10.491603 18 H 9.709952 11.050318 11.866641 11.222922 11.222922 19 H 9.050852 10.471598 11.187705 10.652908 10.799602 20 H 9.050852 10.471598 11.187705 10.799602 10.652908 21 O 7.722937 8.934112 9.843824 9.032465 9.032465 22 H 6.750426 8.218928 8.871516 8.541333 8.541333 23 H 5.782991 6.862702 7.832257 6.914897 6.914897 24 H 3.956209 4.695012 5.749529 4.651164 4.651164 25 H 1.100106 2.169375 2.506971 3.079221 2.515610 26 H 1.100106 2.169375 2.506971 2.515610 3.079221 6 7 8 9 10 6 O 0.000000 7 C 1.367888 0.000000 8 C 2.349736 1.401540 0.000000 9 C 3.641380 2.432989 1.388791 0.000000 10 C 4.182040 2.817391 2.418180 1.406218 0.000000 11 C 3.702020 2.416502 2.769323 2.413490 1.398378 12 C 2.453736 1.398987 2.412606 2.802248 2.436453 13 H 2.751982 2.169184 3.406483 3.885678 3.406852 14 H 4.590633 3.396773 3.858093 3.403326 2.156712 15 N 5.596583 4.230878 3.737571 2.485418 1.414990 16 C 6.575111 5.244701 4.449083 3.065015 2.523054 17 C 7.971932 6.616812 5.932220 4.560531 3.810178 18 H 8.709299 7.380752 6.545820 5.157074 4.634540 19 H 8.228374 6.871973 6.308637 4.983650 4.095794 20 H 8.228374 6.871973 6.308637 4.983650 4.095794 21 O 6.558527 5.322410 4.261145 2.917243 2.961506 22 H 6.070668 4.712357 4.472793 3.347681 2.054613 23 H 4.501602 3.413463 2.152281 1.080554 2.153494 24 H 2.533212 2.141957 1.085681 2.151327 3.405930 25 H 2.075809 2.697233 4.004121 5.034610 5.099627 26 H 2.075809 2.697233 4.004121 5.034610 5.099627 11 12 13 14 15 11 C 0.000000 12 C 1.395509 0.000000 13 H 2.142317 1.083705 0.000000 14 H 1.088807 2.144738 2.446968 0.000000 15 N 2.408039 3.704137 4.550182 2.614809 0.000000 16 C 3.733142 4.947409 5.861569 3.988937 1.377284 17 C 4.792664 6.125620 6.924824 4.739622 2.428089 18 H 5.741210 7.027228 7.883361 5.778843 3.335314 19 H 4.905731 6.260437 6.977060 4.709315 2.731771 20 H 4.905731 6.260437 6.977060 4.709315 2.731771 21 O 4.334823 5.345302 6.358196 4.829628 2.299101 22 H 2.508809 3.902511 4.561414 2.269623 1.011186 23 H 3.392177 3.882797 4.966183 4.295939 2.728734 24 H 3.854905 3.388490 4.297070 4.943628 4.630372 25 H 4.138477 2.804071 2.330299 4.656177 6.411925 26 H 4.138477 2.804071 2.330299 4.656177 6.411925 16 17 18 19 20 16 C 0.000000 17 C 1.525063 0.000000 18 H 2.136076 1.090402 0.000000 19 H 2.177473 1.096707 1.780698 0.000000 20 H 2.177473 1.096707 1.780698 1.773264 0.000000 21 O 1.222750 2.411409 2.522394 3.130682 3.130682 22 H 2.034993 2.477138 3.536174 2.529622 2.529622 23 H 2.784549 4.302750 4.687452 4.843728 4.843728 24 H 5.138481 6.658077 7.148834 7.092938 7.092938 25 H 7.595551 8.821655 9.693279 9.032993 8.856870 26 H 7.595551 8.821655 9.693279 8.856870 9.032993 21 22 23 24 25 21 O 0.000000 22 H 3.158757 0.000000 23 H 2.226160 3.718527 0.000000 24 H 4.715349 5.444602 2.489311 0.000000 25 H 7.837810 6.609025 6.024925 4.434026 0.000000 26 H 7.837810 6.609025 6.024925 4.434026 1.776847 26 26 H 0.000000 Stoichiometry C10H13NO2 Framework group CS[SG(C10H7NO2),X(H6)] Deg. of freedom 46 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.523411 3.690283 -0.000000 2 6 0 -1.241997 5.182929 -0.000000 3 1 0 -2.182373 5.744597 -0.000000 4 1 0 -0.667270 5.466274 0.887334 5 1 0 -0.667270 5.466274 -0.887334 6 8 0 -0.268508 3.015626 -0.000000 7 6 0 -0.257887 1.647779 -0.000000 8 6 0 1.005667 1.041358 0.000000 9 6 0 1.144328 -0.340494 0.000000 10 6 0 0.000000 -1.157785 0.000000 11 6 0 -1.259950 -0.551165 -0.000000 12 6 0 -1.398308 0.837468 -0.000000 13 1 0 -2.393349 1.266782 -0.000000 14 1 0 -2.156684 -1.168714 -0.000000 15 7 0 0.049737 -2.571901 0.000000 16 6 0 1.146099 -3.405508 0.000000 17 6 0 0.782835 -4.886676 0.000000 18 1 0 1.706056 -5.466884 0.000000 19 1 0 0.194284 -5.151738 0.886632 20 1 0 0.194284 -5.151738 -0.886632 21 8 0 2.305395 -3.016728 0.000000 22 1 0 -0.853346 -3.026805 -0.000000 23 1 0 2.123232 -0.798034 0.000000 24 1 0 1.883831 1.679739 0.000000 25 1 0 -2.104454 3.401620 -0.888424 26 1 0 -2.104454 3.401620 0.888424 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3174739 0.2960731 0.2732142 Standard basis: 6-31G(d) (6D, 7F) There are 163 symmetry adapted cartesian basis functions of A' symmetry. There are 58 symmetry adapted cartesian basis functions of A" symmetry. There are 163 symmetry adapted basis functions of A' symmetry. There are 58 symmetry adapted basis functions of A" symmetry. 221 basis functions, 416 primitive gaussians, 221 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 747.2314508852 Hartrees. NAtoms= 26 NActive= 26 NUniq= 23 SFac= 1.28D+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= 221 RedAO= T EigKep= 4.15D-04 NBF= 163 58 NBsUse= 221 1.00D-06 EigRej= -1.00D+00 NBFU= 163 58 Initial guess from the checkpoint file: "/scratch/webmo-13362/556294/Gau-11389.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999997 0.000000 -0.000000 0.002300 Ang= 0.26 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=459311330. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -594.105454707 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0095 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 0.000091151 0.000000000 -0.000306194 2 6 -0.000084997 -0.000000000 0.000065341 3 1 0.000036548 0.000000000 -0.000012060 4 1 0.000006412 -0.000014758 -0.000012310 5 1 0.000006412 0.000014758 -0.000012310 6 8 -0.000331601 -0.000000000 -0.000316986 7 6 0.000339974 0.000000000 -0.000029260 8 6 -0.000020907 -0.000000000 0.000286604 9 6 0.000109613 0.000000000 -0.000351131 10 6 -0.000133466 -0.000000000 -0.000113800 11 6 0.000100462 0.000000000 -0.000149198 12 6 0.000076754 -0.000000000 0.000471897 13 1 0.000082858 0.000000000 0.000065334 14 1 0.000028396 -0.000000000 0.000076077 15 7 -0.000132748 -0.000000000 0.000418845 16 6 0.000027719 0.000000000 -0.000233855 17 6 0.000059391 0.000000000 -0.000147426 18 1 0.000009820 -0.000000000 0.000033720 19 1 0.000016240 -0.000016538 -0.000045635 20 1 0.000016240 0.000016538 -0.000045635 21 8 -0.000189814 -0.000000000 0.000463923 22 1 0.000147185 0.000000000 -0.000013556 23 1 -0.000206927 -0.000000000 -0.000091577 24 1 -0.000016481 -0.000000000 0.000002615 25 1 -0.000019116 -0.000013794 -0.000001712 26 1 -0.000019116 0.000013794 -0.000001712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000471897 RMS 0.000142144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000697148 RMS 0.000156313 Search for a local minimum. Step number 7 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= -7.15D-06 DEPred=-1.37D-05 R= 5.22D-01 TightC=F SS= 1.41D+00 RLast= 9.69D-03 DXNew= 1.4270D+00 2.9075D-02 Trust test= 5.22D-01 RLast= 9.69D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00234 0.00237 Eigenvalues --- 0.00237 0.00369 0.00369 0.01277 0.01511 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.05104 0.05481 0.05538 Eigenvalues --- 0.05557 0.06925 0.07221 0.10855 0.13480 Eigenvalues --- 0.14507 0.15935 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16024 0.16075 Eigenvalues --- 0.16216 0.21531 0.22013 0.22850 0.23236 Eigenvalues --- 0.23540 0.24729 0.24960 0.25440 0.27388 Eigenvalues --- 0.28424 0.28676 0.29806 0.31694 0.32493 Eigenvalues --- 0.34277 0.34744 0.34782 0.34803 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34866 0.34988 0.37023 0.37271 0.38034 Eigenvalues --- 0.38630 0.40916 0.41652 0.45890 0.52220 Eigenvalues --- 0.53988 0.81761 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-6.03195379D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.65654 0.26611 0.07735 Iteration 1 RMS(Cart)= 0.00175304 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 2.82D-10 for atom 22. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87039 0.00003 0.00014 -0.00001 0.00013 2.87051 R2 2.69241 -0.00007 0.00010 -0.00006 0.00004 2.69245 R3 2.07890 0.00000 -0.00011 0.00007 -0.00003 2.07886 R4 2.07890 0.00000 -0.00011 0.00007 -0.00003 2.07886 R5 2.06990 0.00003 0.00006 0.00000 0.00006 2.06996 R6 2.06833 -0.00002 -0.00005 0.00000 -0.00005 2.06828 R7 2.06833 -0.00002 -0.00005 0.00000 -0.00005 2.06828 R8 2.58493 -0.00065 -0.00105 0.00006 -0.00099 2.58395 R9 2.64853 0.00000 -0.00023 0.00016 -0.00007 2.64846 R10 2.64370 -0.00027 0.00009 -0.00049 -0.00039 2.64331 R11 2.62443 0.00008 0.00070 -0.00048 0.00022 2.62465 R12 2.05164 0.00001 -0.00010 0.00011 0.00002 2.05166 R13 2.65737 -0.00021 -0.00039 -0.00001 -0.00040 2.65697 R14 2.04195 0.00022 0.00024 0.00018 0.00041 2.04236 R15 2.64255 0.00026 0.00054 0.00002 0.00056 2.64311 R16 2.67394 -0.00041 -0.00053 -0.00007 -0.00060 2.67334 R17 2.63713 0.00016 -0.00009 0.00038 0.00029 2.63742 R18 2.05755 -0.00003 -0.00002 -0.00007 -0.00009 2.05746 R19 2.04791 0.00010 0.00015 -0.00001 0.00014 2.04804 R20 2.60269 0.00004 0.00013 0.00023 0.00036 2.60305 R21 1.91086 0.00013 0.00031 -0.00009 0.00023 1.91109 R22 2.88195 0.00021 0.00043 0.00013 0.00056 2.88251 R23 2.31066 0.00039 0.00028 0.00015 0.00043 2.31109 R24 2.06056 -0.00002 0.00010 -0.00017 -0.00006 2.06050 R25 2.07248 0.00001 -0.00006 0.00007 0.00002 2.07249 R26 2.07248 0.00001 -0.00006 0.00007 0.00002 2.07249 A1 1.87774 -0.00003 -0.00013 -0.00008 -0.00021 1.87752 A2 1.93447 0.00001 0.00009 -0.00006 0.00003 1.93450 A3 1.93447 0.00001 0.00009 -0.00006 0.00003 1.93450 A4 1.91873 0.00000 -0.00015 0.00005 -0.00010 1.91862 A5 1.91873 0.00000 -0.00015 0.00005 -0.00010 1.91862 A6 1.88007 0.00001 0.00025 0.00009 0.00034 1.88042 A7 1.92287 -0.00003 0.00030 -0.00048 -0.00018 1.92268 A8 1.93016 -0.00000 -0.00022 0.00020 -0.00002 1.93014 A9 1.93016 -0.00000 -0.00022 0.00020 -0.00002 1.93014 A10 1.89448 0.00002 0.00002 0.00006 0.00008 1.89456 A11 1.89448 0.00002 0.00002 0.00006 0.00008 1.89456 A12 1.89073 0.00000 0.00011 -0.00003 0.00007 1.89081 A13 2.07185 -0.00070 -0.00131 -0.00029 -0.00160 2.07025 A14 2.02603 -0.00007 0.00018 -0.00052 -0.00034 2.02569 A15 2.18079 -0.00026 -0.00067 0.00010 -0.00057 2.18023 A16 2.07636 0.00033 0.00049 0.00042 0.00090 2.07727 A17 2.11827 -0.00012 -0.00045 0.00009 -0.00036 2.11791 A18 2.06554 0.00007 0.00050 -0.00018 0.00032 2.06586 A19 2.09937 0.00005 -0.00005 0.00009 0.00005 2.09942 A20 2.09099 -0.00009 0.00010 -0.00034 -0.00023 2.09075 A21 2.10803 0.00008 -0.00038 0.00054 0.00015 2.10819 A22 2.08416 0.00001 0.00028 -0.00020 0.00008 2.08424 A23 2.07268 0.00018 0.00014 0.00033 0.00047 2.07315 A24 2.15584 -0.00055 -0.00080 -0.00041 -0.00121 2.15463 A25 2.05466 0.00038 0.00066 0.00008 0.00074 2.05541 A26 2.11881 -0.00011 -0.00015 -0.00007 -0.00022 2.11860 A27 2.08981 0.00013 0.00006 0.00038 0.00044 2.09025 A28 2.07457 -0.00002 0.00009 -0.00031 -0.00022 2.07434 A29 2.08925 -0.00018 -0.00013 -0.00043 -0.00056 2.08869 A30 2.11651 0.00004 -0.00021 0.00031 0.00010 2.11661 A31 2.07743 0.00014 0.00033 0.00012 0.00045 2.07788 A32 2.25604 -0.00043 -0.00078 0.00007 -0.00071 2.25533 A33 2.00226 0.00014 0.00022 -0.00018 0.00003 2.00229 A34 2.02488 0.00029 0.00056 0.00012 0.00068 2.02557 A35 1.98037 0.00015 -0.00003 0.00034 0.00031 1.98069 A36 2.16793 -0.00044 -0.00026 -0.00075 -0.00101 2.16692 A37 2.13488 0.00029 0.00029 0.00042 0.00070 2.13558 A38 1.89137 -0.00006 0.00011 -0.00046 -0.00034 1.89103 A39 1.94181 0.00006 -0.00003 0.00032 0.00029 1.94210 A40 1.94181 0.00006 -0.00003 0.00032 0.00029 1.94210 A41 1.90262 -0.00000 -0.00003 0.00003 0.00000 1.90262 A42 1.90262 -0.00000 -0.00003 0.00003 0.00000 1.90262 A43 1.88302 -0.00006 0.00001 -0.00024 -0.00024 1.88279 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04722 -0.00000 0.00008 -0.00011 -0.00003 -1.04725 D3 1.04722 0.00000 -0.00008 0.00011 0.00003 1.04725 D4 1.04335 0.00001 0.00022 0.00002 0.00024 1.04358 D5 3.13772 0.00001 0.00029 -0.00009 0.00021 3.13793 D6 -1.05103 0.00001 0.00014 0.00013 0.00027 -1.05076 D7 -1.04335 -0.00001 -0.00022 -0.00002 -0.00024 -1.04358 D8 1.05103 -0.00001 -0.00014 -0.00013 -0.00027 1.05076 D9 -3.13772 -0.00001 -0.00029 0.00009 -0.00021 -3.13793 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.03342 -0.00001 -0.00006 -0.00009 -0.00015 -1.03357 D12 1.03342 0.00001 0.00006 0.00009 0.00015 1.03357 D13 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D23 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D28 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D34 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D35 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D37 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D38 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D39 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D40 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D41 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D42 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D43 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D44 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D45 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D46 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D47 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D48 -1.05010 -0.00000 0.00002 -0.00006 -0.00004 -1.05014 D49 1.05010 0.00000 -0.00002 0.00006 0.00004 1.05014 D50 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D51 2.09149 -0.00000 0.00002 -0.00006 -0.00004 2.09145 D52 -2.09149 0.00000 -0.00002 0.00006 0.00004 -2.09145 Item Value Threshold Converged? Maximum Force 0.000697 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.006642 0.001800 NO RMS Displacement 0.001754 0.001200 NO Predicted change in Energy=-3.015772D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022291 -0.000000 -0.186633 2 6 0 -0.021688 -0.000000 1.332378 3 1 0 1.006718 -0.000000 1.709513 4 1 0 -0.533782 0.887335 1.717468 5 1 0 -0.533782 -0.887335 1.717468 6 8 0 -1.380743 -0.000000 -0.616293 7 6 0 -1.643178 -0.000000 -1.958238 8 6 0 -2.996937 -0.000000 -2.320930 9 6 0 -3.387896 -0.000000 -3.653675 10 6 0 -2.413681 -0.000000 -4.667462 11 6 0 -1.063152 0.000000 -4.303646 12 6 0 -0.671207 0.000000 -2.964148 13 1 0 0.385872 0.000000 -2.725069 14 1 0 -0.295446 0.000000 -5.075674 15 7 0 -2.724433 0.000000 -6.047581 16 6 0 -3.956846 -0.000000 -6.662881 17 6 0 -3.875781 0.000000 -8.186084 18 1 0 -4.891014 -0.000000 -8.583835 19 1 0 -3.346967 0.886562 -8.556422 20 1 0 -3.346967 -0.886562 -8.556422 21 8 0 -5.023228 -0.000000 -6.064130 22 1 0 -1.921168 0.000000 -6.661994 23 1 0 -4.434519 -0.000000 -3.923208 24 1 0 -3.742396 -0.000000 -1.531616 25 1 0 0.494831 -0.888519 -0.578182 26 1 0 0.494831 0.888519 -0.578182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519011 0.000000 3 H 2.157366 1.095377 0.000000 4 H 2.162080 1.094485 1.777798 0.000000 5 H 2.162080 1.094485 1.777798 1.774671 0.000000 6 O 1.424781 2.375783 3.333068 2.636503 2.636503 7 C 2.401220 3.668430 4.524858 3.940677 3.940677 8 C 3.661113 4.711556 5.680997 4.812812 4.812812 9 C 4.831944 6.015985 6.933716 6.146749 6.146749 10 C 5.079033 6.459079 7.236362 6.714813 6.714813 11 C 4.246550 5.731441 6.359437 6.109126 6.109126 12 C 2.852312 4.345344 4.965737 4.766947 4.766947 13 H 2.571042 4.077865 4.477831 4.622691 4.622691 14 H 4.896666 6.413897 6.909008 6.854995 6.854995 15 N 6.453857 7.859301 8.607786 8.116791 8.116791 16 C 7.577764 8.911208 9.733136 9.095877 9.095877 17 C 8.879223 10.269135 11.034565 10.489836 10.489836 18 H 9.706568 11.047244 11.863231 11.220057 11.220057 19 H 9.049466 10.470522 11.186151 10.652081 10.798775 20 H 9.049466 10.470522 11.186151 10.798775 10.652081 21 O 7.717146 8.928814 9.838179 9.027500 9.027500 22 H 6.748040 8.216934 8.868746 8.539766 8.539766 23 H 5.781847 6.862525 7.831641 6.915226 6.915226 24 H 3.955776 4.695330 5.749696 4.651787 4.651787 25 H 1.100087 2.169446 2.506999 3.079239 2.515563 26 H 1.100087 2.169446 2.506999 2.515563 3.079239 6 7 8 9 10 6 O 0.000000 7 C 1.367365 0.000000 8 C 2.349015 1.401503 0.000000 9 C 3.640653 2.432807 1.388905 0.000000 10 C 4.180781 2.816660 2.417933 1.406008 0.000000 11 C 3.701005 2.416065 2.769601 2.413897 1.398675 12 C 2.452727 1.398779 2.413038 2.802828 2.436697 13 H 2.750976 2.169118 3.406865 3.886339 3.407401 14 H 4.589548 3.396291 3.858325 3.403723 2.157211 15 N 5.595033 4.229874 3.736600 2.484143 1.414671 16 C 6.572483 5.242779 4.446792 3.062519 2.522510 17 C 7.970379 6.615934 5.930632 4.558591 3.810306 18 H 8.706534 7.378819 6.543050 5.154206 4.634129 19 H 8.227860 6.872039 6.307921 4.982428 4.096465 20 H 8.227860 6.872039 6.307921 4.982428 4.096465 21 O 6.553368 5.318185 4.256454 2.912834 2.959800 22 H 6.069808 4.711964 4.472373 3.346831 2.054442 23 H 4.501248 3.413605 2.152658 1.080772 2.153532 24 H 2.532829 2.142131 1.085691 2.151466 3.405732 25 H 2.075740 2.695385 4.002385 5.032266 5.096187 26 H 2.075740 2.695385 4.002385 5.032266 5.096187 11 12 13 14 15 11 C 0.000000 12 C 1.395663 0.000000 13 H 2.142796 1.083778 0.000000 14 H 1.088760 2.144700 2.447353 0.000000 15 N 2.408560 3.704496 4.551162 2.616215 0.000000 16 C 3.733558 4.947327 5.862214 3.990623 1.377475 17 C 4.794184 6.126818 6.927074 4.742726 2.428744 18 H 5.742172 7.027634 7.884837 5.781560 3.335665 19 H 4.907943 6.262524 6.980312 4.713107 2.732732 20 H 4.907943 6.262524 6.980312 4.713107 2.732732 21 O 4.333764 5.343217 6.356704 4.830007 2.298855 22 H 2.509581 3.903392 4.563092 2.271428 1.011306 23 H 3.392765 3.883595 4.967062 4.296523 2.727151 24 H 3.855192 3.388857 4.297316 4.943866 4.629275 25 H 4.134714 2.800348 2.326040 4.652036 6.408389 26 H 4.134714 2.800348 2.326040 4.652036 6.408389 16 17 18 19 20 16 C 0.000000 17 C 1.525358 0.000000 18 H 2.136056 1.090369 0.000000 19 H 2.177944 1.096716 1.780681 0.000000 20 H 2.177944 1.096716 1.780681 1.773123 0.000000 21 O 1.222978 2.412328 2.523171 3.131671 3.131671 22 H 2.035678 2.478580 3.537436 2.531353 2.531353 23 H 2.781003 4.299337 4.682929 4.841015 4.841015 24 H 5.135744 6.655804 7.145146 7.091562 7.091562 25 H 7.591472 8.818837 9.689544 9.031204 8.855040 26 H 7.591472 8.818837 9.689544 8.855040 9.031204 21 22 23 24 25 21 O 0.000000 22 H 3.159149 0.000000 23 H 2.220388 3.717242 0.000000 24 H 4.710012 5.444048 2.489728 0.000000 25 H 7.831607 6.606004 6.023052 4.433125 0.000000 26 H 7.831607 6.606004 6.023052 4.433125 1.777038 26 26 H 0.000000 Stoichiometry C10H13NO2 Framework group CS[SG(C10H7NO2),X(H6)] Deg. of freedom 46 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.526925 3.686369 0.000000 2 6 0 -1.248277 5.179604 0.000000 3 1 0 -2.189829 5.739364 0.000000 4 1 0 -0.674120 5.463994 0.887335 5 1 0 -0.674120 5.463994 -0.887335 6 8 0 -0.270608 3.014307 0.000000 7 6 0 -0.259336 1.646988 0.000000 8 6 0 1.004680 1.041615 -0.000000 9 6 0 1.143977 -0.340287 -0.000000 10 6 0 0.000000 -1.157707 -0.000000 11 6 0 -1.260634 -0.551823 0.000000 12 6 0 -1.399658 0.836898 0.000000 13 1 0 -2.394773 1.266225 0.000000 14 1 0 -2.157178 -1.169567 0.000000 15 7 0 0.051748 -2.571431 -0.000000 16 6 0 1.150048 -3.402800 -0.000000 17 6 0 0.790354 -4.885142 -0.000000 18 1 0 1.715167 -5.462745 -0.000000 19 1 0 0.202473 -5.151957 0.886562 20 1 0 0.202473 -5.151957 -0.886562 21 8 0 2.308326 -3.010286 -0.000000 22 1 0 -0.850775 -3.027710 0.000000 23 1 0 2.123215 -0.797628 -0.000000 24 1 0 1.882534 1.680440 -0.000000 25 1 0 -2.107213 3.396556 -0.888519 26 1 0 -2.107213 3.396556 0.888519 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3166681 0.2962927 0.2733958 Standard basis: 6-31G(d) (6D, 7F) There are 163 symmetry adapted cartesian basis functions of A' symmetry. There are 58 symmetry adapted cartesian basis functions of A" symmetry. There are 163 symmetry adapted basis functions of A' symmetry. There are 58 symmetry adapted basis functions of A" symmetry. 221 basis functions, 416 primitive gaussians, 221 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 747.3543852031 Hartrees. NAtoms= 26 NActive= 26 NUniq= 23 SFac= 1.28D+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= 221 RedAO= T EigKep= 4.16D-04 NBF= 163 58 NBsUse= 221 1.00D-06 EigRej= -1.00D+00 NBFU= 163 58 Initial guess from the checkpoint file: "/scratch/webmo-13362/556294/Gau-11389.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000624 Ang= -0.07 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=459311330. 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) = -594.105457847 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0095 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 -0.000006786 0.000000000 -0.000020862 2 6 0.000003994 -0.000000000 0.000015452 3 1 0.000010553 0.000000000 0.000007345 4 1 0.000002286 -0.000003693 -0.000003864 5 1 0.000002286 0.000003693 -0.000003864 6 8 -0.000046486 -0.000000000 0.000004459 7 6 0.000087365 0.000000000 -0.000067294 8 6 -0.000051480 -0.000000000 0.000026695 9 6 -0.000029620 -0.000000000 0.000017014 10 6 0.000080293 0.000000000 -0.000033813 11 6 -0.000057383 -0.000000000 -0.000093510 12 6 0.000011172 -0.000000000 0.000115825 13 1 -0.000000633 0.000000000 -0.000010399 14 1 0.000004089 -0.000000000 0.000013635 15 7 -0.000083545 -0.000000000 0.000024005 16 6 0.000043439 0.000000000 -0.000006539 17 6 0.000010288 0.000000000 0.000019322 18 1 -0.000011671 -0.000000000 0.000003712 19 1 0.000003588 -0.000006167 -0.000000139 20 1 0.000003588 0.000006167 -0.000000139 21 8 -0.000013418 -0.000000000 0.000008860 22 1 0.000028764 0.000000000 -0.000009561 23 1 -0.000005083 0.000000000 -0.000024606 24 1 0.000018658 0.000000000 0.000011857 25 1 -0.000002130 -0.000000681 0.000003204 26 1 -0.000002130 0.000000681 0.000003204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115825 RMS 0.000029059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069183 RMS 0.000014977 Search for a local minimum. Step number 8 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 DE= -3.14D-06 DEPred=-3.02D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.71D-03 DXNew= 1.4270D+00 1.1124D-02 Trust test= 1.04D+00 RLast= 3.71D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00234 0.00237 Eigenvalues --- 0.00237 0.00369 0.00369 0.01277 0.01511 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.05106 0.05490 0.05558 Eigenvalues --- 0.05561 0.06924 0.07222 0.10858 0.13479 Eigenvalues --- 0.14310 0.15874 0.15993 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16060 0.16116 Eigenvalues --- 0.16165 0.21574 0.21949 0.22811 0.22882 Eigenvalues --- 0.23600 0.24753 0.24974 0.25276 0.27122 Eigenvalues --- 0.28197 0.28587 0.29873 0.31828 0.32740 Eigenvalues --- 0.34259 0.34738 0.34795 0.34802 0.34809 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34841 0.35037 0.36864 0.37096 0.38066 Eigenvalues --- 0.38677 0.41000 0.41523 0.45439 0.51650 Eigenvalues --- 0.54947 0.81481 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 RFO step: Lambda=-1.02468075D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11614 -0.08226 -0.02520 -0.00868 Iteration 1 RMS(Cart)= 0.00012414 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.35D-10 for atom 22. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87051 0.00002 0.00000 0.00005 0.00005 2.87057 R2 2.69245 0.00001 -0.00001 0.00002 0.00002 2.69246 R3 2.07886 -0.00000 0.00001 -0.00001 0.00000 2.07886 R4 2.07886 -0.00000 0.00001 -0.00001 0.00000 2.07886 R5 2.06996 0.00001 0.00000 0.00004 0.00004 2.07000 R6 2.06828 -0.00001 -0.00000 -0.00002 -0.00002 2.06826 R7 2.06828 -0.00001 -0.00000 -0.00002 -0.00002 2.06826 R8 2.58395 -0.00000 -0.00001 0.00001 0.00001 2.58395 R9 2.64846 0.00003 0.00002 0.00007 0.00009 2.64855 R10 2.64331 -0.00004 -0.00005 -0.00007 -0.00012 2.64319 R11 2.62465 0.00002 -0.00005 0.00007 0.00002 2.62467 R12 2.05166 -0.00000 0.00001 -0.00002 -0.00001 2.05165 R13 2.65697 0.00003 -0.00000 0.00011 0.00011 2.65708 R14 2.04236 0.00001 0.00002 0.00000 0.00003 2.04239 R15 2.64311 -0.00003 0.00001 -0.00010 -0.00010 2.64302 R16 2.67334 -0.00003 -0.00002 -0.00008 -0.00010 2.67325 R17 2.63742 0.00007 0.00004 0.00015 0.00020 2.63762 R18 2.05746 -0.00001 -0.00001 -0.00001 -0.00002 2.05744 R19 2.04804 -0.00000 0.00000 -0.00001 -0.00001 2.04803 R20 2.60305 -0.00004 0.00003 -0.00016 -0.00014 2.60291 R21 1.91109 0.00003 -0.00000 0.00008 0.00008 1.91117 R22 2.88251 -0.00002 0.00002 -0.00011 -0.00009 2.88242 R23 2.31109 0.00002 0.00002 0.00001 0.00003 2.31112 R24 2.06050 0.00001 -0.00002 0.00004 0.00003 2.06052 R25 2.07249 -0.00000 0.00001 -0.00001 -0.00001 2.07249 R26 2.07249 -0.00000 0.00001 -0.00001 -0.00001 2.07249 A1 1.87752 0.00003 -0.00001 0.00017 0.00016 1.87769 A2 1.93450 -0.00001 -0.00001 -0.00005 -0.00006 1.93444 A3 1.93450 -0.00001 -0.00001 -0.00005 -0.00006 1.93444 A4 1.91862 -0.00001 0.00000 -0.00003 -0.00002 1.91860 A5 1.91862 -0.00001 0.00000 -0.00003 -0.00002 1.91860 A6 1.88042 0.00001 0.00001 -0.00002 -0.00000 1.88041 A7 1.92268 0.00001 -0.00005 0.00009 0.00004 1.92272 A8 1.93014 -0.00000 0.00002 -0.00004 -0.00002 1.93012 A9 1.93014 -0.00000 0.00002 -0.00004 -0.00002 1.93012 A10 1.89456 -0.00000 0.00001 -0.00001 0.00000 1.89456 A11 1.89456 -0.00000 0.00001 -0.00001 0.00000 1.89456 A12 1.89081 0.00000 -0.00000 0.00000 -0.00000 1.89080 A13 2.07025 -0.00004 -0.00005 -0.00011 -0.00016 2.07009 A14 2.02569 -0.00004 -0.00005 -0.00016 -0.00021 2.02548 A15 2.18023 0.00001 -0.00000 0.00008 0.00008 2.18031 A16 2.07727 0.00003 0.00005 0.00007 0.00013 2.07739 A17 2.11791 -0.00002 0.00000 -0.00006 -0.00006 2.11785 A18 2.06586 -0.00001 -0.00001 -0.00013 -0.00014 2.06572 A19 2.09942 0.00003 0.00001 0.00019 0.00020 2.09962 A20 2.09075 -0.00001 -0.00004 -0.00001 -0.00005 2.09071 A21 2.10819 0.00003 0.00006 0.00014 0.00020 2.10839 A22 2.08424 -0.00002 -0.00002 -0.00013 -0.00016 2.08409 A23 2.07315 0.00002 0.00004 0.00003 0.00008 2.07323 A24 2.15463 -0.00004 -0.00006 -0.00008 -0.00014 2.15449 A25 2.05541 0.00002 0.00002 0.00004 0.00007 2.05547 A26 2.11860 -0.00001 -0.00001 -0.00001 -0.00002 2.11858 A27 2.09025 0.00002 0.00004 0.00006 0.00011 2.09035 A28 2.07434 -0.00001 -0.00003 -0.00006 -0.00009 2.07425 A29 2.08869 -0.00001 -0.00005 -0.00003 -0.00008 2.08862 A30 2.11661 0.00002 0.00003 0.00009 0.00012 2.11673 A31 2.07788 -0.00000 0.00002 -0.00006 -0.00004 2.07784 A32 2.25533 0.00000 -0.00002 0.00007 0.00005 2.25538 A33 2.00229 -0.00001 -0.00001 -0.00008 -0.00009 2.00220 A34 2.02557 0.00001 0.00003 0.00001 0.00004 2.02561 A35 1.98069 -0.00001 0.00004 -0.00007 -0.00003 1.98066 A36 2.16692 0.00000 -0.00009 0.00012 0.00002 2.16694 A37 2.13558 0.00000 0.00005 -0.00005 0.00000 2.13558 A38 1.89103 -0.00001 -0.00005 -0.00002 -0.00007 1.89096 A39 1.94210 0.00000 0.00003 -0.00001 0.00002 1.94212 A40 1.94210 0.00000 0.00003 -0.00001 0.00002 1.94212 A41 1.90262 0.00001 0.00000 0.00004 0.00004 1.90267 A42 1.90262 0.00001 0.00000 0.00004 0.00004 1.90267 A43 1.88279 -0.00001 -0.00003 -0.00004 -0.00006 1.88272 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.04725 0.00000 -0.00001 0.00002 0.00001 -1.04723 D3 1.04725 -0.00000 0.00001 -0.00002 -0.00001 1.04723 D4 1.04358 -0.00000 0.00000 -0.00004 -0.00004 1.04354 D5 3.13793 -0.00000 -0.00001 -0.00002 -0.00003 3.13790 D6 -1.05076 -0.00000 0.00002 -0.00007 -0.00005 -1.05082 D7 -1.04358 0.00000 -0.00000 0.00004 0.00004 -1.04354 D8 1.05076 0.00000 -0.00002 0.00007 0.00005 1.05082 D9 -3.13793 0.00000 0.00001 0.00002 0.00003 -3.13790 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.03357 0.00000 -0.00001 0.00003 0.00002 -1.03355 D12 1.03357 -0.00000 0.00001 -0.00003 -0.00002 1.03355 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D27 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D39 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D41 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D42 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D45 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D47 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D48 -1.05014 0.00000 -0.00001 0.00003 0.00003 -1.05011 D49 1.05014 -0.00000 0.00001 -0.00003 -0.00003 1.05011 D50 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 2.09145 0.00000 -0.00001 0.00003 0.00003 2.09148 D52 -2.09145 -0.00000 0.00001 -0.00003 -0.00003 -2.09148 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000571 0.001800 YES RMS Displacement 0.000124 0.001200 YES Predicted change in Energy=-5.108432D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.519 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4248 -DE/DX = 0.0 ! ! R3 R(1,25) 1.1001 -DE/DX = 0.0 ! ! R4 R(1,26) 1.1001 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0954 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0945 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0945 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3674 -DE/DX = 0.0 ! ! R9 R(7,8) 1.4015 -DE/DX = 0.0 ! ! R10 R(7,12) 1.3988 -DE/DX = 0.0 ! ! R11 R(8,9) 1.3889 -DE/DX = 0.0 ! ! R12 R(8,24) 1.0857 -DE/DX = 0.0 ! ! R13 R(9,10) 1.406 -DE/DX = 0.0 ! ! R14 R(9,23) 1.0808 -DE/DX = 0.0 ! ! R15 R(10,11) 1.3987 -DE/DX = 0.0 ! ! R16 R(10,15) 1.4147 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3957 -DE/DX = 0.0001 ! ! R18 R(11,14) 1.0888 -DE/DX = 0.0 ! ! R19 R(12,13) 1.0838 -DE/DX = 0.0 ! ! R20 R(15,16) 1.3775 -DE/DX = 0.0 ! ! R21 R(15,22) 1.0113 -DE/DX = 0.0 ! ! R22 R(16,17) 1.5254 -DE/DX = 0.0 ! ! R23 R(16,21) 1.223 -DE/DX = 0.0 ! ! R24 R(17,18) 1.0904 -DE/DX = 0.0 ! ! R25 R(17,19) 1.0967 -DE/DX = 0.0 ! ! R26 R(17,20) 1.0967 -DE/DX = 0.0 ! ! A1 A(2,1,6) 107.5742 -DE/DX = 0.0 ! ! A2 A(2,1,25) 110.8387 -DE/DX = 0.0 ! ! A3 A(2,1,26) 110.8387 -DE/DX = 0.0 ! ! A4 A(6,1,25) 109.9291 -DE/DX = 0.0 ! ! A5 A(6,1,26) 109.9291 -DE/DX = 0.0 ! ! A6 A(25,1,26) 107.7399 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.1616 -DE/DX = 0.0 ! ! A8 A(1,2,4) 110.5889 -DE/DX = 0.0 ! ! A9 A(1,2,5) 110.5889 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.5504 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.5504 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.3352 -DE/DX = 0.0 ! ! A13 A(1,6,7) 118.6167 -DE/DX = 0.0 ! ! A14 A(6,7,8) 116.0634 -DE/DX = 0.0 ! ! A15 A(6,7,12) 124.9178 -DE/DX = 0.0 ! ! A16 A(8,7,12) 119.0187 -DE/DX = 0.0 ! ! A17 A(7,8,9) 121.3471 -DE/DX = 0.0 ! ! A18 A(7,8,24) 118.3651 -DE/DX = 0.0 ! ! A19 A(9,8,24) 120.2878 -DE/DX = 0.0 ! ! A20 A(8,9,10) 119.7914 -DE/DX = 0.0 ! ! A21 A(8,9,23) 120.7903 -DE/DX = 0.0 ! ! A22 A(10,9,23) 119.4183 -DE/DX = 0.0 ! ! A23 A(9,10,11) 118.7828 -DE/DX = 0.0 ! ! A24 A(9,10,15) 123.4511 -DE/DX = 0.0 ! ! A25 A(11,10,15) 117.7661 -DE/DX = 0.0 ! ! A26 A(10,11,12) 121.3866 -DE/DX = 0.0 ! ! A27 A(10,11,14) 119.7623 -DE/DX = 0.0 ! ! A28 A(12,11,14) 118.8511 -DE/DX = 0.0 ! ! A29 A(7,12,11) 119.6733 -DE/DX = 0.0 ! ! A30 A(7,12,13) 121.2728 -DE/DX = 0.0 ! ! A31 A(11,12,13) 119.0539 -DE/DX = 0.0 ! ! A32 A(10,15,16) 129.2206 -DE/DX = 0.0 ! ! A33 A(10,15,22) 114.723 -DE/DX = 0.0 ! ! A34 A(16,15,22) 116.0564 -DE/DX = 0.0 ! ! A35 A(15,16,17) 113.4849 -DE/DX = 0.0 ! ! A36 A(15,16,21) 124.1554 -DE/DX = 0.0 ! ! A37 A(17,16,21) 122.3597 -DE/DX = 0.0 ! ! A38 A(16,17,18) 108.348 -DE/DX = 0.0 ! ! A39 A(16,17,19) 111.2739 -DE/DX = 0.0 ! ! A40 A(16,17,20) 111.2739 -DE/DX = 0.0 ! ! A41 A(18,17,19) 109.0124 -DE/DX = 0.0 ! ! A42 A(18,17,20) 109.0124 -DE/DX = 0.0 ! ! A43 A(19,17,20) 107.8756 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.0028 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 60.0028 -DE/DX = 0.0 ! ! D4 D(25,1,2,3) 59.7929 -DE/DX = 0.0 ! ! D5 D(25,1,2,4) 179.7901 -DE/DX = 0.0 ! ! D6 D(25,1,2,5) -60.2043 -DE/DX = 0.0 ! ! D7 D(26,1,2,3) -59.7929 -DE/DX = 0.0 ! ! D8 D(26,1,2,4) 60.2043 -DE/DX = 0.0 ! ! D9 D(26,1,2,5) -179.7901 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D11 D(25,1,6,7) -59.219 -DE/DX = 0.0 ! ! D12 D(26,1,6,7) 59.219 -DE/DX = 0.0 ! ! D13 D(1,6,7,8) 180.0 -DE/DX = 0.0 ! ! D14 D(1,6,7,12) 0.0 -DE/DX = 0.0 ! ! D15 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D16 D(6,7,8,24) 0.0 -DE/DX = 0.0 ! ! D17 D(12,7,8,9) 0.0 -DE/DX = 0.0 ! ! D18 D(12,7,8,24) 180.0 -DE/DX = 0.0 ! ! D19 D(6,7,12,11) 180.0 -DE/DX = 0.0 ! ! D20 D(6,7,12,13) 0.0 -DE/DX = 0.0 ! ! D21 D(8,7,12,11) 0.0 -DE/DX = 0.0 ! ! D22 D(8,7,12,13) 180.0 -DE/DX = 0.0 ! ! D23 D(7,8,9,10) 0.0 -DE/DX = 0.0 ! ! D24 D(7,8,9,23) 180.0 -DE/DX = 0.0 ! ! D25 D(24,8,9,10) 180.0 -DE/DX = 0.0 ! ! D26 D(24,8,9,23) 0.0 -DE/DX = 0.0 ! ! D27 D(8,9,10,11) 0.0 -DE/DX = 0.0 ! ! D28 D(8,9,10,15) 180.0 -DE/DX = 0.0 ! ! D29 D(23,9,10,11) 180.0 -DE/DX = 0.0 ! ! D30 D(23,9,10,15) 0.0 -DE/DX = 0.0 ! ! D31 D(9,10,11,12) 0.0 -DE/DX = 0.0 ! ! D32 D(9,10,11,14) 180.0 -DE/DX = 0.0 ! ! D33 D(15,10,11,12) 180.0 -DE/DX = 0.0 ! ! D34 D(15,10,11,14) 0.0 -DE/DX = 0.0 ! ! D35 D(9,10,15,16) 0.0 -DE/DX = 0.0 ! ! D36 D(9,10,15,22) 180.0 -DE/DX = 0.0 ! ! D37 D(11,10,15,16) 180.0 -DE/DX = 0.0 ! ! D38 D(11,10,15,22) 0.0 -DE/DX = 0.0 ! ! D39 D(10,11,12,7) 0.0 -DE/DX = 0.0 ! ! D40 D(10,11,12,13) 180.0 -DE/DX = 0.0 ! ! D41 D(14,11,12,7) 180.0 -DE/DX = 0.0 ! ! D42 D(14,11,12,13) 0.0 -DE/DX = 0.0 ! ! D43 D(10,15,16,17) 180.0 -DE/DX = 0.0 ! ! D44 D(10,15,16,21) 0.0 -DE/DX = 0.0 ! ! D45 D(22,15,16,17) 0.0 -DE/DX = 0.0 ! ! D46 D(22,15,16,21) 180.0 -DE/DX = 0.0 ! ! D47 D(15,16,17,18) 180.0 -DE/DX = 0.0 ! ! D48 D(15,16,17,19) -60.1686 -DE/DX = 0.0 ! ! D49 D(15,16,17,20) 60.1686 -DE/DX = 0.0 ! ! D50 D(21,16,17,18) 0.0 -DE/DX = 0.0 ! ! D51 D(21,16,17,19) 119.8314 -DE/DX = 0.0 ! ! D52 D(21,16,17,20) -119.8314 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022291 -0.000000 -0.186633 2 6 0 -0.021688 -0.000000 1.332378 3 1 0 1.006718 -0.000000 1.709513 4 1 0 -0.533782 0.887335 1.717468 5 1 0 -0.533782 -0.887335 1.717468 6 8 0 -1.380743 -0.000000 -0.616293 7 6 0 -1.643178 -0.000000 -1.958238 8 6 0 -2.996937 -0.000000 -2.320930 9 6 0 -3.387896 -0.000000 -3.653675 10 6 0 -2.413681 -0.000000 -4.667462 11 6 0 -1.063152 0.000000 -4.303646 12 6 0 -0.671207 0.000000 -2.964148 13 1 0 0.385872 0.000000 -2.725069 14 1 0 -0.295446 0.000000 -5.075674 15 7 0 -2.724433 0.000000 -6.047581 16 6 0 -3.956846 -0.000000 -6.662881 17 6 0 -3.875781 0.000000 -8.186084 18 1 0 -4.891014 -0.000000 -8.583835 19 1 0 -3.346967 0.886562 -8.556422 20 1 0 -3.346967 -0.886562 -8.556422 21 8 0 -5.023228 -0.000000 -6.064130 22 1 0 -1.921168 0.000000 -6.661994 23 1 0 -4.434519 -0.000000 -3.923208 24 1 0 -3.742396 -0.000000 -1.531616 25 1 0 0.494831 -0.888519 -0.578182 26 1 0 0.494831 0.888519 -0.578182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519011 0.000000 3 H 2.157366 1.095377 0.000000 4 H 2.162080 1.094485 1.777798 0.000000 5 H 2.162080 1.094485 1.777798 1.774671 0.000000 6 O 1.424781 2.375783 3.333068 2.636503 2.636503 7 C 2.401220 3.668430 4.524858 3.940677 3.940677 8 C 3.661113 4.711556 5.680997 4.812812 4.812812 9 C 4.831944 6.015985 6.933716 6.146749 6.146749 10 C 5.079033 6.459079 7.236362 6.714813 6.714813 11 C 4.246550 5.731441 6.359437 6.109126 6.109126 12 C 2.852312 4.345344 4.965737 4.766947 4.766947 13 H 2.571042 4.077865 4.477831 4.622691 4.622691 14 H 4.896666 6.413897 6.909008 6.854995 6.854995 15 N 6.453857 7.859301 8.607786 8.116791 8.116791 16 C 7.577764 8.911208 9.733136 9.095877 9.095877 17 C 8.879223 10.269135 11.034565 10.489836 10.489836 18 H 9.706568 11.047244 11.863231 11.220057 11.220057 19 H 9.049466 10.470522 11.186151 10.652081 10.798775 20 H 9.049466 10.470522 11.186151 10.798775 10.652081 21 O 7.717146 8.928814 9.838179 9.027500 9.027500 22 H 6.748040 8.216934 8.868746 8.539766 8.539766 23 H 5.781847 6.862525 7.831641 6.915226 6.915226 24 H 3.955776 4.695330 5.749696 4.651787 4.651787 25 H 1.100087 2.169446 2.506999 3.079239 2.515563 26 H 1.100087 2.169446 2.506999 2.515563 3.079239 6 7 8 9 10 6 O 0.000000 7 C 1.367365 0.000000 8 C 2.349015 1.401503 0.000000 9 C 3.640653 2.432807 1.388905 0.000000 10 C 4.180781 2.816660 2.417933 1.406008 0.000000 11 C 3.701005 2.416065 2.769601 2.413897 1.398675 12 C 2.452727 1.398779 2.413038 2.802828 2.436697 13 H 2.750976 2.169118 3.406865 3.886339 3.407401 14 H 4.589548 3.396291 3.858325 3.403723 2.157211 15 N 5.595033 4.229874 3.736600 2.484143 1.414671 16 C 6.572483 5.242779 4.446792 3.062519 2.522510 17 C 7.970379 6.615934 5.930632 4.558591 3.810306 18 H 8.706534 7.378819 6.543050 5.154206 4.634129 19 H 8.227860 6.872039 6.307921 4.982428 4.096465 20 H 8.227860 6.872039 6.307921 4.982428 4.096465 21 O 6.553368 5.318185 4.256454 2.912834 2.959800 22 H 6.069808 4.711964 4.472373 3.346831 2.054442 23 H 4.501248 3.413605 2.152658 1.080772 2.153532 24 H 2.532829 2.142131 1.085691 2.151466 3.405732 25 H 2.075740 2.695385 4.002385 5.032266 5.096187 26 H 2.075740 2.695385 4.002385 5.032266 5.096187 11 12 13 14 15 11 C 0.000000 12 C 1.395663 0.000000 13 H 2.142796 1.083778 0.000000 14 H 1.088760 2.144700 2.447353 0.000000 15 N 2.408560 3.704496 4.551162 2.616215 0.000000 16 C 3.733558 4.947327 5.862214 3.990623 1.377475 17 C 4.794184 6.126818 6.927074 4.742726 2.428744 18 H 5.742172 7.027634 7.884837 5.781560 3.335665 19 H 4.907943 6.262524 6.980312 4.713107 2.732732 20 H 4.907943 6.262524 6.980312 4.713107 2.732732 21 O 4.333764 5.343217 6.356704 4.830007 2.298855 22 H 2.509581 3.903392 4.563092 2.271428 1.011306 23 H 3.392765 3.883595 4.967062 4.296523 2.727151 24 H 3.855192 3.388857 4.297316 4.943866 4.629275 25 H 4.134714 2.800348 2.326040 4.652036 6.408389 26 H 4.134714 2.800348 2.326040 4.652036 6.408389 16 17 18 19 20 16 C 0.000000 17 C 1.525358 0.000000 18 H 2.136056 1.090369 0.000000 19 H 2.177944 1.096716 1.780681 0.000000 20 H 2.177944 1.096716 1.780681 1.773123 0.000000 21 O 1.222978 2.412328 2.523171 3.131671 3.131671 22 H 2.035678 2.478580 3.537436 2.531353 2.531353 23 H 2.781003 4.299337 4.682929 4.841015 4.841015 24 H 5.135744 6.655804 7.145146 7.091562 7.091562 25 H 7.591472 8.818837 9.689544 9.031204 8.855040 26 H 7.591472 8.818837 9.689544 8.855040 9.031204 21 22 23 24 25 21 O 0.000000 22 H 3.159149 0.000000 23 H 2.220388 3.717242 0.000000 24 H 4.710012 5.444048 2.489728 0.000000 25 H 7.831607 6.606004 6.023052 4.433125 0.000000 26 H 7.831607 6.606004 6.023052 4.433125 1.777038 26 26 H 0.000000 Stoichiometry C10H13NO2 Framework group CS[SG(C10H7NO2),X(H6)] Deg. of freedom 46 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.526925 3.686369 -0.000000 2 6 0 -1.248277 5.179604 -0.000000 3 1 0 -2.189829 5.739364 -0.000000 4 1 0 -0.674120 5.463994 0.887335 5 1 0 -0.674120 5.463994 -0.887335 6 8 0 -0.270608 3.014307 -0.000000 7 6 0 -0.259336 1.646988 -0.000000 8 6 0 1.004680 1.041615 -0.000000 9 6 0 1.143977 -0.340287 -0.000000 10 6 0 -0.000000 -1.157707 0.000000 11 6 0 -1.260634 -0.551823 0.000000 12 6 0 -1.399658 0.836898 0.000000 13 1 0 -2.394773 1.266225 0.000000 14 1 0 -2.157178 -1.169567 0.000000 15 7 0 0.051748 -2.571431 0.000000 16 6 0 1.150048 -3.402800 0.000000 17 6 0 0.790354 -4.885142 0.000000 18 1 0 1.715167 -5.462745 0.000000 19 1 0 0.202473 -5.151957 0.886562 20 1 0 0.202473 -5.151957 -0.886562 21 8 0 2.308326 -3.010286 0.000000 22 1 0 -0.850775 -3.027710 0.000000 23 1 0 2.123215 -0.797628 -0.000000 24 1 0 1.882534 1.680440 -0.000000 25 1 0 -2.107213 3.396556 -0.888519 26 1 0 -2.107213 3.396556 0.888519 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3166681 0.2962927 0.2733958 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17047 -19.11480 -14.37302 -10.29209 -10.24279 Alpha occ. eigenvalues -- -10.24012 -10.22784 -10.19434 -10.19265 -10.18818 Alpha occ. eigenvalues -- -10.18362 -10.18055 -10.17984 -1.05709 -1.03344 Alpha occ. eigenvalues -- -0.93671 -0.84296 -0.77730 -0.75052 -0.74395 Alpha occ. eigenvalues -- -0.71010 -0.64737 -0.61279 -0.60671 -0.56397 Alpha occ. eigenvalues -- -0.53866 -0.52387 -0.48229 -0.48031 -0.45865 Alpha occ. eigenvalues -- -0.45223 -0.44056 -0.42058 -0.41904 -0.40157 Alpha occ. eigenvalues -- -0.40032 -0.39665 -0.39189 -0.38589 -0.37940 Alpha occ. eigenvalues -- -0.35503 -0.35462 -0.32519 -0.32226 -0.27788 Alpha occ. eigenvalues -- -0.24849 -0.24801 -0.19693 Alpha virt. eigenvalues -- -0.00011 0.00290 0.05257 0.06880 0.09622 Alpha virt. eigenvalues -- 0.10225 0.12464 0.13119 0.14355 0.14887 Alpha virt. eigenvalues -- 0.15670 0.16540 0.16744 0.17386 0.18468 Alpha virt. eigenvalues -- 0.19238 0.19587 0.20021 0.22096 0.23156 Alpha virt. eigenvalues -- 0.25319 0.27036 0.30240 0.32420 0.33466 Alpha virt. eigenvalues -- 0.35341 0.38072 0.40018 0.48677 0.50636 Alpha virt. eigenvalues -- 0.51599 0.52900 0.53518 0.53669 0.54011 Alpha virt. eigenvalues -- 0.54487 0.56377 0.57163 0.57610 0.58886 Alpha virt. eigenvalues -- 0.59359 0.59882 0.60216 0.61428 0.62546 Alpha virt. eigenvalues -- 0.63733 0.64418 0.66525 0.66829 0.68909 Alpha virt. eigenvalues -- 0.69124 0.73540 0.73551 0.76911 0.78413 Alpha virt. eigenvalues -- 0.81782 0.82420 0.83120 0.85258 0.86075 Alpha virt. eigenvalues -- 0.86253 0.86636 0.87619 0.88100 0.89451 Alpha virt. eigenvalues -- 0.89962 0.90722 0.92929 0.93337 0.94518 Alpha virt. eigenvalues -- 0.95352 0.96839 0.98739 0.99795 1.02058 Alpha virt. eigenvalues -- 1.02335 1.03960 1.08307 1.11495 1.14282 Alpha virt. eigenvalues -- 1.16781 1.18524 1.23223 1.25037 1.27073 Alpha virt. eigenvalues -- 1.29722 1.29946 1.32970 1.36288 1.37169 Alpha virt. eigenvalues -- 1.38145 1.41533 1.43831 1.45709 1.47120 Alpha virt. eigenvalues -- 1.47774 1.48253 1.51109 1.51730 1.54511 Alpha virt. eigenvalues -- 1.58966 1.65822 1.67541 1.73732 1.78255 Alpha virt. eigenvalues -- 1.79706 1.80829 1.81499 1.83047 1.84742 Alpha virt. eigenvalues -- 1.87502 1.87869 1.90139 1.90437 1.92439 Alpha virt. eigenvalues -- 1.94349 1.96133 1.97463 1.99169 2.01962 Alpha virt. eigenvalues -- 2.05886 2.06694 2.08877 2.11409 2.12284 Alpha virt. eigenvalues -- 2.13720 2.14828 2.16774 2.16826 2.20059 Alpha virt. eigenvalues -- 2.24855 2.26215 2.29094 2.31398 2.33826 Alpha virt. eigenvalues -- 2.34980 2.35560 2.39131 2.39188 2.43468 Alpha virt. eigenvalues -- 2.43611 2.52720 2.55301 2.59740 2.60567 Alpha virt. eigenvalues -- 2.63816 2.66090 2.67881 2.69951 2.74519 Alpha virt. eigenvalues -- 2.77339 2.78930 2.83645 2.91348 2.96130 Alpha virt. eigenvalues -- 2.99317 3.03026 3.16284 3.30350 3.44827 Alpha virt. eigenvalues -- 4.03600 4.06670 4.10262 4.10561 4.12595 Alpha virt. eigenvalues -- 4.17728 4.20997 4.30549 4.33467 4.41588 Alpha virt. eigenvalues -- 4.45086 4.54299 4.79733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.807629 0.385543 -0.027854 -0.030359 -0.030359 0.234328 2 C 0.385543 5.082782 0.360893 0.374797 0.374797 -0.048926 3 H -0.027854 0.360893 0.571309 -0.027125 -0.027125 0.003058 4 H -0.030359 0.374797 -0.027125 0.548222 -0.030178 0.001787 5 H -0.030359 0.374797 -0.027125 -0.030178 0.548222 0.001787 6 O 0.234328 -0.048926 0.003058 0.001787 0.001787 8.244924 7 C -0.035935 0.002991 -0.000075 0.000122 0.000122 0.275864 8 C 0.003693 -0.000201 0.000003 -0.000024 -0.000024 -0.053173 9 C -0.000111 0.000004 -0.000000 -0.000000 -0.000000 0.003115 10 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000106 11 C 0.000527 -0.000007 -0.000000 0.000000 0.000000 0.004086 12 C -0.007962 0.000423 0.000010 0.000014 0.000014 -0.060766 13 H 0.005968 -0.000132 0.000022 0.000006 0.000006 -0.007570 14 H -0.000007 -0.000000 0.000000 0.000000 0.000000 -0.000050 15 N -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 16 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 17 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 19 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 20 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 21 O -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 22 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000002 -0.000000 0.000000 -0.000000 -0.000000 -0.000042 24 H -0.000330 -0.000020 0.000001 0.000010 0.000010 0.000206 25 H 0.361141 -0.038216 -0.000034 0.005513 -0.006732 -0.039098 26 H 0.361141 -0.038216 -0.000034 -0.006732 0.005513 -0.039098 7 8 9 10 11 12 1 C -0.035935 0.003693 -0.000111 0.000000 0.000527 -0.007962 2 C 0.002991 -0.000201 0.000004 -0.000000 -0.000007 0.000423 3 H -0.000075 0.000003 -0.000000 -0.000000 -0.000000 0.000010 4 H 0.000122 -0.000024 -0.000000 0.000000 0.000000 0.000014 5 H 0.000122 -0.000024 -0.000000 0.000000 0.000000 0.000014 6 O 0.275864 -0.053173 0.003115 0.000106 0.004086 -0.060766 7 C 4.513645 0.530372 -0.015784 -0.035306 -0.005472 0.466674 8 C 0.530372 5.021494 0.490480 -0.019188 -0.040664 -0.059153 9 C -0.015784 0.490480 4.999021 0.555388 -0.059676 -0.043548 10 C -0.035306 -0.019188 0.555388 4.532956 0.511976 -0.012075 11 C -0.005472 -0.040664 -0.059676 0.511976 5.055327 0.488883 12 C 0.466674 -0.059153 -0.043548 -0.012075 0.488883 5.084515 13 H -0.044161 0.004817 0.000602 0.003548 -0.038675 0.352115 14 H 0.003085 0.000532 0.006095 -0.045379 0.341726 -0.033675 15 N 0.000215 0.005084 -0.063691 0.229663 -0.056465 0.005588 16 C -0.000002 0.000455 -0.003402 -0.024797 0.004976 -0.000076 17 C 0.000000 0.000006 0.000426 0.005412 -0.000421 0.000001 18 H -0.000000 -0.000000 -0.000004 -0.000082 0.000003 -0.000000 19 H -0.000000 -0.000000 -0.000013 -0.000075 0.000003 -0.000000 20 H -0.000000 -0.000000 -0.000013 -0.000075 0.000003 -0.000000 21 O -0.000004 0.000809 -0.008861 -0.003282 0.000319 -0.000003 22 H -0.000028 -0.000021 0.005198 -0.028149 -0.005747 0.000032 23 H 0.003802 -0.038780 0.339972 -0.027895 0.006226 -0.000029 24 H -0.037681 0.346113 -0.040891 0.003708 0.000257 0.007879 25 H -0.003716 0.000102 -0.000004 -0.000003 -0.000153 0.005206 26 H -0.003716 0.000102 -0.000004 -0.000003 -0.000153 0.005206 13 14 15 16 17 18 1 C 0.005968 -0.000007 -0.000000 -0.000000 -0.000000 0.000000 2 C -0.000132 -0.000000 -0.000000 0.000000 -0.000000 0.000000 3 H 0.000022 0.000000 -0.000000 0.000000 -0.000000 0.000000 4 H 0.000006 0.000000 0.000000 -0.000000 0.000000 -0.000000 5 H 0.000006 0.000000 0.000000 -0.000000 0.000000 -0.000000 6 O -0.007570 -0.000050 -0.000000 -0.000000 0.000000 -0.000000 7 C -0.044161 0.003085 0.000215 -0.000002 0.000000 -0.000000 8 C 0.004817 0.000532 0.005084 0.000455 0.000006 -0.000000 9 C 0.000602 0.006095 -0.063691 -0.003402 0.000426 -0.000004 10 C 0.003548 -0.045379 0.229663 -0.024797 0.005412 -0.000082 11 C -0.038675 0.341726 -0.056465 0.004976 -0.000421 0.000003 12 C 0.352115 -0.033675 0.005588 -0.000076 0.000001 -0.000000 13 H 0.593219 -0.006217 -0.000100 0.000001 -0.000000 0.000000 14 H -0.006217 0.617332 -0.009909 0.000111 -0.000007 0.000000 15 N -0.000100 -0.009909 7.282696 0.239550 -0.129921 0.004791 16 C 0.000001 0.000111 0.239550 4.335911 0.339931 -0.020475 17 C -0.000000 -0.000007 -0.129921 0.339931 5.346977 0.358476 18 H 0.000000 0.000000 0.004791 -0.020475 0.358476 0.500727 19 H 0.000000 -0.000005 0.002979 -0.022997 0.352081 -0.020371 20 H 0.000000 -0.000005 0.002979 -0.022997 0.352081 -0.020371 21 O -0.000000 0.000004 -0.091487 0.599959 -0.075221 0.005454 22 H -0.000016 0.008814 0.295515 -0.022461 0.002267 -0.000176 23 H 0.000010 -0.000163 -0.012703 0.002449 0.000516 0.000001 24 H -0.000171 0.000015 -0.000093 -0.000002 -0.000000 0.000000 25 H 0.002215 0.000002 0.000000 0.000000 -0.000000 -0.000000 26 H 0.002215 0.000002 0.000000 0.000000 -0.000000 -0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 -0.000000 0.000000 0.000002 -0.000330 2 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000020 3 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000001 4 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000010 5 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000010 6 O 0.000000 0.000000 0.000000 -0.000000 -0.000042 0.000206 7 C -0.000000 -0.000000 -0.000004 -0.000028 0.003802 -0.037681 8 C -0.000000 -0.000000 0.000809 -0.000021 -0.038780 0.346113 9 C -0.000013 -0.000013 -0.008861 0.005198 0.339972 -0.040891 10 C -0.000075 -0.000075 -0.003282 -0.028149 -0.027895 0.003708 11 C 0.000003 0.000003 0.000319 -0.005747 0.006226 0.000257 12 C -0.000000 -0.000000 -0.000003 0.000032 -0.000029 0.007879 13 H 0.000000 0.000000 -0.000000 -0.000016 0.000010 -0.000171 14 H -0.000005 -0.000005 0.000004 0.008814 -0.000163 0.000015 15 N 0.002979 0.002979 -0.091487 0.295515 -0.012703 -0.000093 16 C -0.022997 -0.022997 0.599959 -0.022461 0.002449 -0.000002 17 C 0.352081 0.352081 -0.075221 0.002267 0.000516 -0.000000 18 H -0.020371 -0.020371 0.005454 -0.000176 0.000001 0.000000 19 H 0.547010 -0.029150 0.001172 0.000769 -0.000014 0.000000 20 H -0.029150 0.547010 0.001172 0.000769 -0.000014 0.000000 21 O 0.001172 0.001172 8.030245 0.003425 0.026315 -0.000001 22 H 0.000769 0.000769 0.003425 0.414459 -0.000196 0.000004 23 H -0.000014 -0.000014 0.026315 -0.000196 0.519658 -0.005795 24 H 0.000000 0.000000 -0.000001 0.000004 -0.005795 0.586168 25 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000031 26 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000031 25 26 1 C 0.361141 0.361141 2 C -0.038216 -0.038216 3 H -0.000034 -0.000034 4 H 0.005513 -0.006732 5 H -0.006732 0.005513 6 O -0.039098 -0.039098 7 C -0.003716 -0.003716 8 C 0.000102 0.000102 9 C -0.000004 -0.000004 10 C -0.000003 -0.000003 11 C -0.000153 -0.000153 12 C 0.005206 0.005206 13 H 0.002215 0.002215 14 H 0.000002 0.000002 15 N 0.000000 0.000000 16 C 0.000000 0.000000 17 C -0.000000 -0.000000 18 H -0.000000 -0.000000 19 H 0.000000 -0.000000 20 H -0.000000 0.000000 21 O -0.000000 -0.000000 22 H 0.000000 0.000000 23 H -0.000000 -0.000000 24 H 0.000031 0.000031 25 H 0.636842 -0.060816 26 H -0.060816 0.636842 Mulliken charges: 1 1 C -0.027052 2 C -0.456510 3 H 0.146950 4 H 0.163947 5 H 0.163947 6 O -0.520541 7 C 0.384988 8 C -0.192835 9 C -0.164299 10 C 0.353552 11 C -0.206882 12 C -0.199274 13 H 0.132299 14 H 0.117696 15 N -0.704694 16 C 0.593869 17 C -0.552605 18 H 0.192026 19 H 0.168610 20 H 0.168610 21 O -0.490014 22 H 0.325540 23 H 0.186681 24 H 0.140551 25 H 0.137720 26 H 0.137720 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.248389 2 C 0.018334 6 O -0.520541 7 C 0.384988 8 C -0.052284 9 C 0.022382 10 C 0.353552 11 C -0.089185 12 C -0.066975 15 N -0.379154 16 C 0.593869 17 C -0.023360 21 O -0.490014 Electronic spatial extent (au): = 3924.6563 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.4233 Y= -0.3538 Z= -0.0000 Tot= 4.4374 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.8452 YY= -60.6877 ZZ= -78.6957 XY= 4.7611 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4357 YY= 11.7218 ZZ= -6.2862 XY= 4.7611 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.3127 YYY= -30.4607 ZZZ= -0.0000 XYY= -40.6204 XXY= 29.0188 XXZ= -0.0000 XZZ= 2.8004 YZZ= -1.4065 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -791.1465 YYYY= -3870.3097 ZZZZ= -96.2248 XXXY= 580.1391 XXXZ= 0.0000 YYYX= 485.0311 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -852.7304 XXZZ= -148.4535 YYZZ= -719.7377 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 175.4010 N-N= 7.473543852031D+02 E-N=-2.877123683593D+03 KE= 5.885263257830D+02 Symmetry A' KE= 5.644223861335D+02 Symmetry A" KE= 2.410393964951D+01 B after Tr= 0.009832 -0.000000 0.019688 Rot= 0.999991 0.000000 0.004172 0.000000 Ang= 0.48 deg. Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,2,B4,1,A3,3,D2,0 O,1,B5,2,A4,3,D3,0 C,6,B6,1,A5,2,D4,0 C,7,B7,6,A6,1,D5,0 C,8,B8,7,A7,6,D6,0 C,9,B9,8,A8,7,D7,0 C,10,B10,9,A9,8,D8,0 C,7,B11,8,A10,9,D9,0 H,12,B12,7,A11,8,D10,0 H,11,B13,12,A12,7,D11,0 N,10,B14,9,A13,8,D12,0 C,15,B15,10,A14,9,D13,0 C,16,B16,15,A15,10,D14,0 H,17,B17,16,A16,15,D15,0 H,17,B18,16,A17,15,D16,0 H,17,B19,16,A18,15,D17,0 O,16,B20,17,A19,18,D18,0 H,15,B21,10,A20,9,D19,0 H,9,B22,10,A21,11,D20,0 H,8,B23,9,A22,10,D21,0 H,1,B24,2,A23,3,D22,0 H,1,B25,2,A24,3,D23,0 Variables: B1=1.5190108 B2=1.09537699 B3=1.09448537 B4=1.09448537 B5=1.42478071 B6=1.36736547 B7=1.40150331 B8=1.38890547 B9=1.40600779 B10=1.39867503 B11=1.39877905 B12=1.083778 B13=1.08876038 B14=1.41467117 B15=1.37747452 B16=1.52535824 B17=1.09036893 B18=1.09671593 B19=1.09671593 B20=1.22297802 B21=1.01130561 B22=1.08077173 B23=1.08569128 B24=1.10008725 B25=1.10008725 A1=110.16163418 A2=110.58892613 A3=110.58892613 A4=107.57416625 A5=118.61669587 A6=116.06342654 A7=121.34713942 A8=119.79135842 A9=118.78282048 A10=119.01873549 A11=121.27276042 A12=118.85106977 A13=123.4510585 A14=129.22061264 A15=113.48493369 A16=108.34799132 A17=111.27393607 A18=111.27393607 A19=122.35969401 A20=114.72295459 A21=119.41830421 A22=120.28777407 A23=110.83873406 A24=110.83873406 D1=119.99722391 D2=-119.99722391 D3=180. D4=180. D5=180. D6=180. D7=0. D8=0. D9=0. D10=180. D11=180. D12=180. D13=0. D14=180. D15=180. D16=-60.16857247 D17=60.16857247 D18=0. D19=180. D20=180. D21=180. D22=59.79292044 D23=-59.79292044 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-31G(d)\C10H13N1O2\BESSELMAN\24-Dec- 2020\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C10H13O2N phenac etin isomer 1\\0,1\C,-0.0222910102,0.,-0.1866329302\C,-0.0216884619,-0 .0000000004,1.3323777461\H,1.0067179158,0.,1.7095130913\H,-0.533781691 1,0.8873352843,1.7174684258\H,-0.5337816903,-0.8873352857,1.7174684254 \O,-1.3807433379,-0.0000000006,-0.6162925096\C,-1.6431775526,-0.000000 0003,-1.9582375962\C,-2.9969373848,-0.0000000009,-2.3209300903\C,-3.38 78961368,-0.0000000007,-3.653675245\C,-2.4136810928,0.,-4.6674616882\C ,-1.0631515273,0.0000000005,-4.3036461556\C,-0.6712071497,0.0000000004 ,-2.9641483043\H,0.3858718347,0.0000000008,-2.7250693124\H,-0.29544578 87,0.000000001,-5.0756740525\N,-2.7244327264,0.0000000001,-6.047580506 1\C,-3.9568456039,-0.0000000003,-6.6628808868\C,-3.8757807184,0.000000 0001,-8.1860835127\H,-4.8910139326,-0.0000000002,-8.5838346016\H,-3.34 69671754,0.8865617164,-8.55642172\H,-3.3469671746,-0.8865617155,-8.556 4217204\O,-5.0232283519,-0.0000000009,-6.0641296294\H,-1.9211678402,0. 0000000007,-6.6619944959\H,-4.4345191093,-0.0000000012,-3.9232079719\H ,-3.7423962631,-0.0000000014,-1.5316160777\H,0.4948311276,-0.888519033 3,-0.5781818695\H,0.4948311268,0.8885190339,-0.578181869\\Version=ES64 L-G16RevC.01\State=1-A'\HF=-594.1054578\RMSD=4.376e-09\RMSF=2.906e-05\ Dipole=1.6850157,0.,-0.4567202\Quadrupole=-4.889456,-4.6736099,9.56306 59,0.,-0.9954983,0.\PG=CS [SG(C10H7N1O2),X(H6)]\\@ The archive entry for this job was punched. IF YOU PERCEIVE THAT THERE ARE FOUR POSSIBLE WAYS IN WHICH A PROCEDURE CAN GO WRONG AND CIRCUMVENT THESE, THEN A FIFTH WAY WILL DEVELOP. -- MURPHY'S TWELFTH LAW Job cpu time: 0 days 0 hours 27 minutes 32.4 seconds. Elapsed time: 0 days 0 hours 2 minutes 37.9 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 08:37:31 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/556294/Gau-11389.chk" ----------------------------- C10H13O2N phenacetin isomer 1 ----------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0222910102,0.,-0.1866329302 C,0,-0.0216884619,-0.0000000004,1.3323777461 H,0,1.0067179158,0.,1.7095130913 H,0,-0.5337816911,0.8873352843,1.7174684258 H,0,-0.5337816903,-0.8873352857,1.7174684254 O,0,-1.3807433379,-0.0000000006,-0.6162925096 C,0,-1.6431775526,-0.0000000003,-1.9582375962 C,0,-2.9969373848,-0.0000000009,-2.3209300903 C,0,-3.3878961368,-0.0000000007,-3.653675245 C,0,-2.4136810928,0.,-4.6674616882 C,0,-1.0631515273,0.0000000005,-4.3036461556 C,0,-0.6712071497,0.0000000004,-2.9641483043 H,0,0.3858718347,0.0000000008,-2.7250693124 H,0,-0.2954457887,0.000000001,-5.0756740525 N,0,-2.7244327264,0.0000000001,-6.0475805061 C,0,-3.9568456039,-0.0000000003,-6.6628808868 C,0,-3.8757807184,0.0000000001,-8.1860835127 H,0,-4.8910139326,-0.0000000002,-8.5838346016 H,0,-3.3469671754,0.8865617164,-8.55642172 H,0,-3.3469671746,-0.8865617155,-8.5564217204 O,0,-5.0232283519,-0.0000000009,-6.0641296294 H,0,-1.9211678402,0.0000000007,-6.6619944959 H,0,-4.4345191093,-0.0000000012,-3.9232079719 H,0,-3.7423962631,-0.0000000014,-1.5316160777 H,0,0.4948311276,-0.8885190333,-0.5781818695 H,0,0.4948311268,0.8885190339,-0.578181869 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.519 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4248 calculate D2E/DX2 analytically ! ! R3 R(1,25) 1.1001 calculate D2E/DX2 analytically ! ! R4 R(1,26) 1.1001 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0954 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0945 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0945 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.3674 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.4015 calculate D2E/DX2 analytically ! ! R10 R(7,12) 1.3988 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.3889 calculate D2E/DX2 analytically ! ! R12 R(8,24) 1.0857 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.406 calculate D2E/DX2 analytically ! ! R14 R(9,23) 1.0808 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.3987 calculate D2E/DX2 analytically ! ! R16 R(10,15) 1.4147 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.3957 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.0888 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.0838 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.3775 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.0113 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.5254 calculate D2E/DX2 analytically ! ! R23 R(16,21) 1.223 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.0904 calculate D2E/DX2 analytically ! ! R25 R(17,19) 1.0967 calculate D2E/DX2 analytically ! ! R26 R(17,20) 1.0967 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 107.5742 calculate D2E/DX2 analytically ! ! A2 A(2,1,25) 110.8387 calculate D2E/DX2 analytically ! ! A3 A(2,1,26) 110.8387 calculate D2E/DX2 analytically ! ! A4 A(6,1,25) 109.9291 calculate D2E/DX2 analytically ! ! A5 A(6,1,26) 109.9291 calculate D2E/DX2 analytically ! ! A6 A(25,1,26) 107.7399 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.1616 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 110.5889 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 110.5889 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 108.5504 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 108.5504 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 108.3352 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 118.6167 calculate D2E/DX2 analytically ! ! A14 A(6,7,8) 116.0634 calculate D2E/DX2 analytically ! ! A15 A(6,7,12) 124.9178 calculate D2E/DX2 analytically ! ! A16 A(8,7,12) 119.0187 calculate D2E/DX2 analytically ! ! A17 A(7,8,9) 121.3471 calculate D2E/DX2 analytically ! ! A18 A(7,8,24) 118.3651 calculate D2E/DX2 analytically ! ! A19 A(9,8,24) 120.2878 calculate D2E/DX2 analytically ! ! A20 A(8,9,10) 119.7914 calculate D2E/DX2 analytically ! ! A21 A(8,9,23) 120.7903 calculate D2E/DX2 analytically ! ! A22 A(10,9,23) 119.4183 calculate D2E/DX2 analytically ! ! A23 A(9,10,11) 118.7828 calculate D2E/DX2 analytically ! ! A24 A(9,10,15) 123.4511 calculate D2E/DX2 analytically ! ! A25 A(11,10,15) 117.7661 calculate D2E/DX2 analytically ! ! A26 A(10,11,12) 121.3866 calculate D2E/DX2 analytically ! ! A27 A(10,11,14) 119.7623 calculate D2E/DX2 analytically ! ! A28 A(12,11,14) 118.8511 calculate D2E/DX2 analytically ! ! A29 A(7,12,11) 119.6733 calculate D2E/DX2 analytically ! ! A30 A(7,12,13) 121.2728 calculate D2E/DX2 analytically ! ! A31 A(11,12,13) 119.0539 calculate D2E/DX2 analytically ! ! A32 A(10,15,16) 129.2206 calculate D2E/DX2 analytically ! ! A33 A(10,15,22) 114.723 calculate D2E/DX2 analytically ! ! A34 A(16,15,22) 116.0564 calculate D2E/DX2 analytically ! ! A35 A(15,16,17) 113.4849 calculate D2E/DX2 analytically ! ! A36 A(15,16,21) 124.1554 calculate D2E/DX2 analytically ! ! A37 A(17,16,21) 122.3597 calculate D2E/DX2 analytically ! ! A38 A(16,17,18) 108.348 calculate D2E/DX2 analytically ! ! A39 A(16,17,19) 111.2739 calculate D2E/DX2 analytically ! ! A40 A(16,17,20) 111.2739 calculate D2E/DX2 analytically ! ! A41 A(18,17,19) 109.0124 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 109.0124 calculate D2E/DX2 analytically ! ! A43 A(19,17,20) 107.8756 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -60.0028 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 60.0028 calculate D2E/DX2 analytically ! ! D4 D(25,1,2,3) 59.7929 calculate D2E/DX2 analytically ! ! D5 D(25,1,2,4) 179.7901 calculate D2E/DX2 analytically ! ! D6 D(25,1,2,5) -60.2043 calculate D2E/DX2 analytically ! ! D7 D(26,1,2,3) -59.7929 calculate D2E/DX2 analytically ! ! D8 D(26,1,2,4) 60.2043 calculate D2E/DX2 analytically ! ! D9 D(26,1,2,5) -179.7901 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D11 D(25,1,6,7) -59.219 calculate D2E/DX2 analytically ! ! D12 D(26,1,6,7) 59.219 calculate D2E/DX2 analytically ! ! D13 D(1,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D14 D(1,6,7,12) 0.0 calculate D2E/DX2 analytically ! ! D15 D(6,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D16 D(6,7,8,24) 0.0 calculate D2E/DX2 analytically ! ! D17 D(12,7,8,9) 0.0 calculate D2E/DX2 analytically ! ! D18 D(12,7,8,24) 180.0 calculate D2E/DX2 analytically ! ! D19 D(6,7,12,11) 180.0 calculate D2E/DX2 analytically ! ! D20 D(6,7,12,13) 0.0 calculate D2E/DX2 analytically ! ! D21 D(8,7,12,11) 0.0 calculate D2E/DX2 analytically ! ! D22 D(8,7,12,13) 180.0 calculate D2E/DX2 analytically ! ! D23 D(7,8,9,10) 0.0 calculate D2E/DX2 analytically ! ! D24 D(7,8,9,23) 180.0 calculate D2E/DX2 analytically ! ! D25 D(24,8,9,10) 180.0 calculate D2E/DX2 analytically ! ! D26 D(24,8,9,23) 0.0 calculate D2E/DX2 analytically ! ! D27 D(8,9,10,11) 0.0 calculate D2E/DX2 analytically ! ! D28 D(8,9,10,15) 180.0 calculate D2E/DX2 analytically ! ! D29 D(23,9,10,11) 180.0 calculate D2E/DX2 analytically ! ! D30 D(23,9,10,15) 0.0 calculate D2E/DX2 analytically ! ! D31 D(9,10,11,12) 0.0 calculate D2E/DX2 analytically ! ! D32 D(9,10,11,14) 180.0 calculate D2E/DX2 analytically ! ! D33 D(15,10,11,12) 180.0 calculate D2E/DX2 analytically ! ! D34 D(15,10,11,14) 0.0 calculate D2E/DX2 analytically ! ! D35 D(9,10,15,16) 0.0 calculate D2E/DX2 analytically ! ! D36 D(9,10,15,22) 180.0 calculate D2E/DX2 analytically ! ! D37 D(11,10,15,16) 180.0 calculate D2E/DX2 analytically ! ! D38 D(11,10,15,22) 0.0 calculate D2E/DX2 analytically ! ! D39 D(10,11,12,7) 0.0 calculate D2E/DX2 analytically ! ! D40 D(10,11,12,13) 180.0 calculate D2E/DX2 analytically ! ! D41 D(14,11,12,7) 180.0 calculate D2E/DX2 analytically ! ! D42 D(14,11,12,13) 0.0 calculate D2E/DX2 analytically ! ! D43 D(10,15,16,17) 180.0 calculate D2E/DX2 analytically ! ! D44 D(10,15,16,21) 0.0 calculate D2E/DX2 analytically ! ! D45 D(22,15,16,17) 0.0 calculate D2E/DX2 analytically ! ! D46 D(22,15,16,21) 180.0 calculate D2E/DX2 analytically ! ! D47 D(15,16,17,18) 180.0 calculate D2E/DX2 analytically ! ! D48 D(15,16,17,19) -60.1686 calculate D2E/DX2 analytically ! ! D49 D(15,16,17,20) 60.1686 calculate D2E/DX2 analytically ! ! D50 D(21,16,17,18) 0.0 calculate D2E/DX2 analytically ! ! D51 D(21,16,17,19) 119.8314 calculate D2E/DX2 analytically ! ! D52 D(21,16,17,20) -119.8314 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 -0.022291 -0.000000 -0.186633 2 6 0 -0.021688 -0.000000 1.332378 3 1 0 1.006718 -0.000000 1.709513 4 1 0 -0.533782 0.887335 1.717468 5 1 0 -0.533782 -0.887335 1.717468 6 8 0 -1.380743 -0.000000 -0.616293 7 6 0 -1.643178 -0.000000 -1.958238 8 6 0 -2.996937 -0.000000 -2.320930 9 6 0 -3.387896 -0.000000 -3.653675 10 6 0 -2.413681 -0.000000 -4.667462 11 6 0 -1.063152 0.000000 -4.303646 12 6 0 -0.671207 0.000000 -2.964148 13 1 0 0.385872 0.000000 -2.725069 14 1 0 -0.295446 0.000000 -5.075674 15 7 0 -2.724433 0.000000 -6.047581 16 6 0 -3.956846 -0.000000 -6.662881 17 6 0 -3.875781 0.000000 -8.186084 18 1 0 -4.891014 -0.000000 -8.583835 19 1 0 -3.346967 0.886562 -8.556422 20 1 0 -3.346967 -0.886562 -8.556422 21 8 0 -5.023228 -0.000000 -6.064130 22 1 0 -1.921168 0.000000 -6.661994 23 1 0 -4.434519 -0.000000 -3.923208 24 1 0 -3.742396 -0.000000 -1.531616 25 1 0 0.494831 -0.888519 -0.578182 26 1 0 0.494831 0.888519 -0.578182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519011 0.000000 3 H 2.157366 1.095377 0.000000 4 H 2.162080 1.094485 1.777798 0.000000 5 H 2.162080 1.094485 1.777798 1.774671 0.000000 6 O 1.424781 2.375783 3.333068 2.636503 2.636503 7 C 2.401220 3.668430 4.524858 3.940677 3.940677 8 C 3.661113 4.711556 5.680997 4.812812 4.812812 9 C 4.831944 6.015985 6.933716 6.146749 6.146749 10 C 5.079033 6.459079 7.236362 6.714813 6.714813 11 C 4.246550 5.731441 6.359437 6.109126 6.109126 12 C 2.852312 4.345344 4.965737 4.766947 4.766947 13 H 2.571042 4.077865 4.477831 4.622691 4.622691 14 H 4.896666 6.413897 6.909008 6.854995 6.854995 15 N 6.453857 7.859301 8.607786 8.116791 8.116791 16 C 7.577764 8.911208 9.733136 9.095877 9.095877 17 C 8.879223 10.269135 11.034565 10.489836 10.489836 18 H 9.706568 11.047244 11.863231 11.220057 11.220057 19 H 9.049466 10.470522 11.186151 10.652081 10.798775 20 H 9.049466 10.470522 11.186151 10.798775 10.652081 21 O 7.717146 8.928814 9.838179 9.027500 9.027500 22 H 6.748040 8.216934 8.868746 8.539766 8.539766 23 H 5.781847 6.862525 7.831641 6.915226 6.915226 24 H 3.955776 4.695330 5.749696 4.651787 4.651787 25 H 1.100087 2.169446 2.506999 3.079239 2.515563 26 H 1.100087 2.169446 2.506999 2.515563 3.079239 6 7 8 9 10 6 O 0.000000 7 C 1.367365 0.000000 8 C 2.349015 1.401503 0.000000 9 C 3.640653 2.432807 1.388905 0.000000 10 C 4.180781 2.816660 2.417933 1.406008 0.000000 11 C 3.701005 2.416065 2.769601 2.413897 1.398675 12 C 2.452727 1.398779 2.413038 2.802828 2.436697 13 H 2.750976 2.169118 3.406865 3.886339 3.407401 14 H 4.589548 3.396291 3.858325 3.403723 2.157211 15 N 5.595033 4.229874 3.736600 2.484143 1.414671 16 C 6.572483 5.242779 4.446792 3.062519 2.522510 17 C 7.970379 6.615934 5.930632 4.558591 3.810306 18 H 8.706534 7.378819 6.543050 5.154206 4.634129 19 H 8.227860 6.872039 6.307921 4.982428 4.096465 20 H 8.227860 6.872039 6.307921 4.982428 4.096465 21 O 6.553368 5.318185 4.256454 2.912834 2.959800 22 H 6.069808 4.711964 4.472373 3.346831 2.054442 23 H 4.501248 3.413605 2.152658 1.080772 2.153532 24 H 2.532829 2.142131 1.085691 2.151466 3.405732 25 H 2.075740 2.695385 4.002385 5.032266 5.096187 26 H 2.075740 2.695385 4.002385 5.032266 5.096187 11 12 13 14 15 11 C 0.000000 12 C 1.395663 0.000000 13 H 2.142796 1.083778 0.000000 14 H 1.088760 2.144700 2.447353 0.000000 15 N 2.408560 3.704496 4.551162 2.616215 0.000000 16 C 3.733558 4.947327 5.862214 3.990623 1.377475 17 C 4.794184 6.126818 6.927074 4.742726 2.428744 18 H 5.742172 7.027634 7.884837 5.781560 3.335665 19 H 4.907943 6.262524 6.980312 4.713107 2.732732 20 H 4.907943 6.262524 6.980312 4.713107 2.732732 21 O 4.333764 5.343217 6.356704 4.830007 2.298855 22 H 2.509581 3.903392 4.563092 2.271428 1.011306 23 H 3.392765 3.883595 4.967062 4.296523 2.727151 24 H 3.855192 3.388857 4.297316 4.943866 4.629275 25 H 4.134714 2.800348 2.326040 4.652036 6.408389 26 H 4.134714 2.800348 2.326040 4.652036 6.408389 16 17 18 19 20 16 C 0.000000 17 C 1.525358 0.000000 18 H 2.136056 1.090369 0.000000 19 H 2.177944 1.096716 1.780681 0.000000 20 H 2.177944 1.096716 1.780681 1.773123 0.000000 21 O 1.222978 2.412328 2.523171 3.131671 3.131671 22 H 2.035678 2.478580 3.537436 2.531353 2.531353 23 H 2.781003 4.299337 4.682929 4.841015 4.841015 24 H 5.135744 6.655804 7.145146 7.091562 7.091562 25 H 7.591472 8.818837 9.689544 9.031204 8.855040 26 H 7.591472 8.818837 9.689544 8.855040 9.031204 21 22 23 24 25 21 O 0.000000 22 H 3.159149 0.000000 23 H 2.220388 3.717242 0.000000 24 H 4.710012 5.444048 2.489728 0.000000 25 H 7.831607 6.606004 6.023052 4.433125 0.000000 26 H 7.831607 6.606004 6.023052 4.433125 1.777038 26 26 H 0.000000 Stoichiometry C10H13NO2 Framework group CS[SG(C10H7NO2),X(H6)] Deg. of freedom 46 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.526925 3.686369 0.000000 2 6 0 -1.248277 5.179604 0.000000 3 1 0 -2.189829 5.739364 0.000000 4 1 0 -0.674120 5.463994 0.887335 5 1 0 -0.674120 5.463994 -0.887335 6 8 0 -0.270608 3.014307 -0.000000 7 6 0 -0.259336 1.646988 0.000000 8 6 0 1.004680 1.041615 -0.000000 9 6 0 1.143977 -0.340287 -0.000000 10 6 0 -0.000000 -1.157707 0.000000 11 6 0 -1.260634 -0.551823 0.000000 12 6 0 -1.399658 0.836898 0.000000 13 1 0 -2.394773 1.266225 0.000000 14 1 0 -2.157178 -1.169567 0.000000 15 7 0 0.051748 -2.571431 0.000000 16 6 0 1.150048 -3.402800 -0.000000 17 6 0 0.790354 -4.885142 -0.000000 18 1 0 1.715167 -5.462745 -0.000000 19 1 0 0.202473 -5.151957 0.886562 20 1 0 0.202473 -5.151957 -0.886562 21 8 0 2.308326 -3.010286 -0.000000 22 1 0 -0.850775 -3.027710 0.000000 23 1 0 2.123215 -0.797628 -0.000000 24 1 0 1.882534 1.680440 -0.000000 25 1 0 -2.107213 3.396556 -0.888519 26 1 0 -2.107213 3.396556 0.888519 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3166681 0.2962927 0.2733958 Standard basis: 6-31G(d) (6D, 7F) There are 163 symmetry adapted cartesian basis functions of A' symmetry. There are 58 symmetry adapted cartesian basis functions of A" symmetry. There are 163 symmetry adapted basis functions of A' symmetry. There are 58 symmetry adapted basis functions of A" symmetry. 221 basis functions, 416 primitive gaussians, 221 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 747.3543852031 Hartrees. NAtoms= 26 NActive= 26 NUniq= 23 SFac= 1.28D+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= 221 RedAO= T EigKep= 4.16D-04 NBF= 163 58 NBsUse= 221 1.00D-06 EigRej= -1.00D+00 NBFU= 163 58 Initial guess from the checkpoint file: "/scratch/webmo-13362/556294/Gau-11389.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=459311330. 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) = -594.105457847 A.U. after 1 cycles NFock= 1 Conv=0.26D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 221 NBasis= 221 NAE= 48 NBE= 48 NFC= 0 NFV= 0 NROrb= 221 NOA= 48 NOB= 48 NVA= 173 NVB= 173 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 27 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=11111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=459322254. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 72. 72 vectors produced by pass 0 Test12= 1.15D-14 1.39D-09 XBig12= 1.79D+02 7.21D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.15D-14 1.39D-09 XBig12= 4.26D+01 1.67D+00. 72 vectors produced by pass 2 Test12= 1.15D-14 1.39D-09 XBig12= 3.74D-01 7.21D-02. 72 vectors produced by pass 3 Test12= 1.15D-14 1.39D-09 XBig12= 1.02D-03 3.40D-03. 72 vectors produced by pass 4 Test12= 1.15D-14 1.39D-09 XBig12= 1.04D-06 1.13D-04. 58 vectors produced by pass 5 Test12= 1.15D-14 1.39D-09 XBig12= 8.08D-10 2.81D-06. 3 vectors produced by pass 6 Test12= 1.15D-14 1.39D-09 XBig12= 6.67D-13 1.02D-07. 2 vectors produced by pass 7 Test12= 1.15D-14 1.39D-09 XBig12= 6.26D-16 3.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 423 with 72 vectors. Isotropic polarizability for W= 0.000000 122.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17047 -19.11480 -14.37302 -10.29209 -10.24279 Alpha occ. eigenvalues -- -10.24012 -10.22784 -10.19434 -10.19265 -10.18818 Alpha occ. eigenvalues -- -10.18362 -10.18055 -10.17984 -1.05709 -1.03344 Alpha occ. eigenvalues -- -0.93671 -0.84296 -0.77730 -0.75052 -0.74395 Alpha occ. eigenvalues -- -0.71010 -0.64737 -0.61279 -0.60671 -0.56397 Alpha occ. eigenvalues -- -0.53866 -0.52387 -0.48229 -0.48031 -0.45865 Alpha occ. eigenvalues -- -0.45223 -0.44056 -0.42058 -0.41904 -0.40157 Alpha occ. eigenvalues -- -0.40032 -0.39665 -0.39189 -0.38589 -0.37940 Alpha occ. eigenvalues -- -0.35503 -0.35462 -0.32519 -0.32226 -0.27788 Alpha occ. eigenvalues -- -0.24849 -0.24801 -0.19693 Alpha virt. eigenvalues -- -0.00011 0.00290 0.05257 0.06880 0.09622 Alpha virt. eigenvalues -- 0.10225 0.12464 0.13119 0.14355 0.14887 Alpha virt. eigenvalues -- 0.15670 0.16540 0.16744 0.17386 0.18468 Alpha virt. eigenvalues -- 0.19238 0.19587 0.20021 0.22096 0.23156 Alpha virt. eigenvalues -- 0.25319 0.27036 0.30240 0.32420 0.33466 Alpha virt. eigenvalues -- 0.35341 0.38072 0.40018 0.48677 0.50636 Alpha virt. eigenvalues -- 0.51599 0.52900 0.53518 0.53669 0.54011 Alpha virt. eigenvalues -- 0.54487 0.56377 0.57163 0.57610 0.58886 Alpha virt. eigenvalues -- 0.59359 0.59882 0.60216 0.61428 0.62546 Alpha virt. eigenvalues -- 0.63733 0.64418 0.66525 0.66829 0.68909 Alpha virt. eigenvalues -- 0.69124 0.73540 0.73551 0.76911 0.78413 Alpha virt. eigenvalues -- 0.81782 0.82420 0.83120 0.85258 0.86075 Alpha virt. eigenvalues -- 0.86253 0.86636 0.87619 0.88100 0.89451 Alpha virt. eigenvalues -- 0.89962 0.90722 0.92929 0.93337 0.94518 Alpha virt. eigenvalues -- 0.95352 0.96839 0.98739 0.99795 1.02058 Alpha virt. eigenvalues -- 1.02335 1.03960 1.08307 1.11495 1.14282 Alpha virt. eigenvalues -- 1.16781 1.18524 1.23223 1.25037 1.27073 Alpha virt. eigenvalues -- 1.29722 1.29946 1.32970 1.36288 1.37169 Alpha virt. eigenvalues -- 1.38145 1.41533 1.43831 1.45709 1.47120 Alpha virt. eigenvalues -- 1.47774 1.48253 1.51109 1.51730 1.54511 Alpha virt. eigenvalues -- 1.58966 1.65822 1.67541 1.73732 1.78255 Alpha virt. eigenvalues -- 1.79706 1.80829 1.81499 1.83047 1.84742 Alpha virt. eigenvalues -- 1.87502 1.87869 1.90139 1.90437 1.92439 Alpha virt. eigenvalues -- 1.94349 1.96133 1.97463 1.99169 2.01962 Alpha virt. eigenvalues -- 2.05886 2.06694 2.08877 2.11409 2.12284 Alpha virt. eigenvalues -- 2.13720 2.14828 2.16774 2.16826 2.20059 Alpha virt. eigenvalues -- 2.24855 2.26215 2.29094 2.31398 2.33826 Alpha virt. eigenvalues -- 2.34980 2.35560 2.39131 2.39188 2.43468 Alpha virt. eigenvalues -- 2.43611 2.52720 2.55301 2.59740 2.60567 Alpha virt. eigenvalues -- 2.63816 2.66090 2.67881 2.69951 2.74519 Alpha virt. eigenvalues -- 2.77339 2.78930 2.83645 2.91348 2.96130 Alpha virt. eigenvalues -- 2.99317 3.03026 3.16284 3.30350 3.44827 Alpha virt. eigenvalues -- 4.03600 4.06670 4.10262 4.10561 4.12595 Alpha virt. eigenvalues -- 4.17728 4.20997 4.30549 4.33467 4.41588 Alpha virt. eigenvalues -- 4.45086 4.54299 4.79733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.807629 0.385543 -0.027854 -0.030359 -0.030359 0.234328 2 C 0.385543 5.082782 0.360893 0.374797 0.374797 -0.048926 3 H -0.027854 0.360893 0.571309 -0.027125 -0.027125 0.003058 4 H -0.030359 0.374797 -0.027125 0.548222 -0.030178 0.001787 5 H -0.030359 0.374797 -0.027125 -0.030178 0.548222 0.001787 6 O 0.234328 -0.048926 0.003058 0.001787 0.001787 8.244925 7 C -0.035935 0.002991 -0.000075 0.000122 0.000122 0.275864 8 C 0.003693 -0.000201 0.000003 -0.000024 -0.000024 -0.053173 9 C -0.000111 0.000004 -0.000000 -0.000000 -0.000000 0.003115 10 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000106 11 C 0.000527 -0.000007 -0.000000 0.000000 0.000000 0.004086 12 C -0.007962 0.000423 0.000010 0.000014 0.000014 -0.060766 13 H 0.005968 -0.000132 0.000022 0.000006 0.000006 -0.007570 14 H -0.000007 -0.000000 0.000000 0.000000 0.000000 -0.000050 15 N -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 16 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 17 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 19 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 20 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 21 O -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 22 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000002 -0.000000 0.000000 -0.000000 -0.000000 -0.000042 24 H -0.000330 -0.000020 0.000001 0.000010 0.000010 0.000206 25 H 0.361141 -0.038216 -0.000034 0.005513 -0.006732 -0.039098 26 H 0.361141 -0.038216 -0.000034 -0.006732 0.005513 -0.039098 7 8 9 10 11 12 1 C -0.035935 0.003693 -0.000111 0.000000 0.000527 -0.007962 2 C 0.002991 -0.000201 0.000004 -0.000000 -0.000007 0.000423 3 H -0.000075 0.000003 -0.000000 -0.000000 -0.000000 0.000010 4 H 0.000122 -0.000024 -0.000000 0.000000 0.000000 0.000014 5 H 0.000122 -0.000024 -0.000000 0.000000 0.000000 0.000014 6 O 0.275864 -0.053173 0.003115 0.000106 0.004086 -0.060766 7 C 4.513644 0.530372 -0.015784 -0.035306 -0.005472 0.466674 8 C 0.530372 5.021495 0.490480 -0.019188 -0.040664 -0.059153 9 C -0.015784 0.490480 4.999022 0.555388 -0.059676 -0.043548 10 C -0.035306 -0.019188 0.555388 4.532955 0.511976 -0.012075 11 C -0.005472 -0.040664 -0.059676 0.511976 5.055327 0.488883 12 C 0.466674 -0.059153 -0.043548 -0.012075 0.488883 5.084515 13 H -0.044161 0.004817 0.000602 0.003548 -0.038675 0.352115 14 H 0.003085 0.000532 0.006095 -0.045379 0.341726 -0.033675 15 N 0.000215 0.005084 -0.063691 0.229663 -0.056465 0.005588 16 C -0.000002 0.000455 -0.003402 -0.024797 0.004976 -0.000076 17 C 0.000000 0.000006 0.000426 0.005412 -0.000421 0.000001 18 H -0.000000 -0.000000 -0.000004 -0.000082 0.000003 -0.000000 19 H -0.000000 -0.000000 -0.000013 -0.000075 0.000003 -0.000000 20 H -0.000000 -0.000000 -0.000013 -0.000075 0.000003 -0.000000 21 O -0.000004 0.000809 -0.008861 -0.003282 0.000319 -0.000003 22 H -0.000028 -0.000021 0.005198 -0.028149 -0.005747 0.000032 23 H 0.003802 -0.038780 0.339972 -0.027895 0.006226 -0.000029 24 H -0.037681 0.346113 -0.040891 0.003708 0.000257 0.007879 25 H -0.003716 0.000102 -0.000004 -0.000003 -0.000153 0.005206 26 H -0.003716 0.000102 -0.000004 -0.000003 -0.000153 0.005206 13 14 15 16 17 18 1 C 0.005968 -0.000007 -0.000000 -0.000000 -0.000000 0.000000 2 C -0.000132 -0.000000 -0.000000 0.000000 -0.000000 0.000000 3 H 0.000022 0.000000 -0.000000 0.000000 -0.000000 0.000000 4 H 0.000006 0.000000 0.000000 -0.000000 0.000000 -0.000000 5 H 0.000006 0.000000 0.000000 -0.000000 0.000000 -0.000000 6 O -0.007570 -0.000050 -0.000000 -0.000000 0.000000 -0.000000 7 C -0.044161 0.003085 0.000215 -0.000002 0.000000 -0.000000 8 C 0.004817 0.000532 0.005084 0.000455 0.000006 -0.000000 9 C 0.000602 0.006095 -0.063691 -0.003402 0.000426 -0.000004 10 C 0.003548 -0.045379 0.229663 -0.024797 0.005412 -0.000082 11 C -0.038675 0.341726 -0.056465 0.004976 -0.000421 0.000003 12 C 0.352115 -0.033675 0.005588 -0.000076 0.000001 -0.000000 13 H 0.593219 -0.006217 -0.000100 0.000001 -0.000000 0.000000 14 H -0.006217 0.617332 -0.009909 0.000111 -0.000007 0.000000 15 N -0.000100 -0.009909 7.282698 0.239550 -0.129921 0.004791 16 C 0.000001 0.000111 0.239550 4.335910 0.339931 -0.020475 17 C -0.000000 -0.000007 -0.129921 0.339931 5.346977 0.358476 18 H 0.000000 0.000000 0.004791 -0.020475 0.358476 0.500727 19 H 0.000000 -0.000005 0.002979 -0.022997 0.352081 -0.020371 20 H 0.000000 -0.000005 0.002979 -0.022997 0.352081 -0.020371 21 O -0.000000 0.000004 -0.091487 0.599959 -0.075221 0.005454 22 H -0.000016 0.008814 0.295515 -0.022461 0.002267 -0.000176 23 H 0.000010 -0.000163 -0.012703 0.002449 0.000516 0.000001 24 H -0.000171 0.000015 -0.000093 -0.000002 -0.000000 0.000000 25 H 0.002215 0.000002 0.000000 0.000000 -0.000000 -0.000000 26 H 0.002215 0.000002 0.000000 0.000000 -0.000000 -0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 -0.000000 0.000000 0.000002 -0.000330 2 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000020 3 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000001 4 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000010 5 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000010 6 O 0.000000 0.000000 0.000000 -0.000000 -0.000042 0.000206 7 C -0.000000 -0.000000 -0.000004 -0.000028 0.003802 -0.037681 8 C -0.000000 -0.000000 0.000809 -0.000021 -0.038780 0.346113 9 C -0.000013 -0.000013 -0.008861 0.005198 0.339972 -0.040891 10 C -0.000075 -0.000075 -0.003282 -0.028149 -0.027895 0.003708 11 C 0.000003 0.000003 0.000319 -0.005747 0.006226 0.000257 12 C -0.000000 -0.000000 -0.000003 0.000032 -0.000029 0.007879 13 H 0.000000 0.000000 -0.000000 -0.000016 0.000010 -0.000171 14 H -0.000005 -0.000005 0.000004 0.008814 -0.000163 0.000015 15 N 0.002979 0.002979 -0.091487 0.295515 -0.012703 -0.000093 16 C -0.022997 -0.022997 0.599959 -0.022461 0.002449 -0.000002 17 C 0.352081 0.352081 -0.075221 0.002267 0.000516 -0.000000 18 H -0.020371 -0.020371 0.005454 -0.000176 0.000001 0.000000 19 H 0.547010 -0.029150 0.001172 0.000769 -0.000014 0.000000 20 H -0.029150 0.547010 0.001172 0.000769 -0.000014 0.000000 21 O 0.001172 0.001172 8.030245 0.003425 0.026315 -0.000001 22 H 0.000769 0.000769 0.003425 0.414459 -0.000196 0.000004 23 H -0.000014 -0.000014 0.026315 -0.000196 0.519658 -0.005795 24 H 0.000000 0.000000 -0.000001 0.000004 -0.005795 0.586168 25 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000031 26 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000031 25 26 1 C 0.361141 0.361141 2 C -0.038216 -0.038216 3 H -0.000034 -0.000034 4 H 0.005513 -0.006732 5 H -0.006732 0.005513 6 O -0.039098 -0.039098 7 C -0.003716 -0.003716 8 C 0.000102 0.000102 9 C -0.000004 -0.000004 10 C -0.000003 -0.000003 11 C -0.000153 -0.000153 12 C 0.005206 0.005206 13 H 0.002215 0.002215 14 H 0.000002 0.000002 15 N 0.000000 0.000000 16 C 0.000000 0.000000 17 C -0.000000 -0.000000 18 H -0.000000 -0.000000 19 H 0.000000 -0.000000 20 H -0.000000 0.000000 21 O -0.000000 -0.000000 22 H 0.000000 0.000000 23 H -0.000000 -0.000000 24 H 0.000031 0.000031 25 H 0.636842 -0.060816 26 H -0.060816 0.636842 Mulliken charges: 1 1 C -0.027052 2 C -0.456510 3 H 0.146950 4 H 0.163947 5 H 0.163947 6 O -0.520541 7 C 0.384988 8 C -0.192836 9 C -0.164299 10 C 0.353553 11 C -0.206882 12 C -0.199274 13 H 0.132299 14 H 0.117696 15 N -0.704695 16 C 0.593870 17 C -0.552605 18 H 0.192026 19 H 0.168610 20 H 0.168610 21 O -0.490015 22 H 0.325540 23 H 0.186681 24 H 0.140551 25 H 0.137720 26 H 0.137720 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.248389 2 C 0.018334 6 O -0.520541 7 C 0.384988 8 C -0.052285 9 C 0.022382 10 C 0.353553 11 C -0.089186 12 C -0.066975 15 N -0.379155 16 C 0.593870 17 C -0.023360 21 O -0.490015 APT charges: 1 1 C 0.660353 2 C 0.056374 3 H -0.026699 4 H -0.006292 5 H -0.006292 6 O -1.019529 7 C 0.624055 8 C -0.100770 9 C -0.049713 10 C 0.371342 11 C -0.031632 12 C -0.128645 13 H 0.035893 14 H 0.007516 15 N -0.898393 16 C 1.160638 17 C -0.074602 18 H 0.019784 19 H -0.008834 20 H -0.008834 21 O -0.727732 22 H 0.165922 23 H 0.109944 24 H 0.038874 25 H -0.081364 26 H -0.081364 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.497626 2 C 0.017090 6 O -1.019529 7 C 0.624055 8 C -0.061896 9 C 0.060231 10 C 0.371342 11 C -0.024116 12 C -0.092751 15 N -0.732471 16 C 1.160638 17 C -0.072487 21 O -0.727732 Electronic spatial extent (au): = 3924.6563 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.4233 Y= -0.3538 Z= 0.0000 Tot= 4.4374 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.8452 YY= -60.6877 ZZ= -78.6957 XY= 4.7611 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4357 YY= 11.7218 ZZ= -6.2862 XY= 4.7611 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.3127 YYY= -30.4607 ZZZ= 0.0000 XYY= -40.6204 XXY= 29.0188 XXZ= -0.0000 XZZ= 2.8004 YZZ= -1.4065 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -791.1466 YYYY= -3870.3096 ZZZZ= -96.2248 XXXY= 580.1391 XXXZ= 0.0000 YYYX= 485.0311 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -852.7303 XXZZ= -148.4535 YYZZ= -719.7377 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 175.4010 N-N= 7.473543852031D+02 E-N=-2.877123687409D+03 KE= 5.885263282314D+02 Symmetry A' KE= 5.644223877240D+02 Symmetry A" KE= 2.410394050734D+01 Exact polarizability: 121.657 -20.943 184.880 0.000 0.000 59.899 Approx polarizability: 210.888 -13.633 233.861 0.000 -0.000 88.678 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 --- -69.6684 -4.1293 -1.1203 -0.5769 -0.0002 0.0007 Low frequencies --- 0.0010 34.8017 56.3717 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.6363093 30.9298244 71.0173127 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A" A" Frequencies -- -69.6684 34.8013 56.3717 Red. masses -- 1.0743 4.3774 4.0376 Frc consts -- 0.0031 0.0031 0.0076 IR Inten -- 0.0685 0.0016 6.4404 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 -0.00 0.13 -0.00 -0.00 0.04 2 6 0.00 -0.00 -0.00 -0.00 -0.00 0.27 -0.00 -0.00 -0.18 3 1 0.00 -0.00 0.00 -0.00 -0.00 0.44 -0.00 -0.00 -0.19 4 1 0.01 0.00 -0.01 0.10 -0.10 0.24 0.06 0.12 -0.26 5 1 -0.01 -0.00 -0.01 -0.10 0.10 0.24 -0.06 -0.12 -0.26 6 8 0.00 -0.00 -0.01 0.00 0.00 -0.10 0.00 0.00 0.07 7 6 -0.00 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 0.06 8 6 -0.00 -0.00 -0.01 0.00 0.00 -0.18 0.00 0.00 -0.08 9 6 -0.00 -0.00 0.00 0.00 0.00 -0.18 0.00 0.00 -0.12 10 6 -0.00 -0.00 0.02 0.00 0.00 -0.12 0.00 0.00 -0.03 11 6 -0.00 0.00 0.02 0.00 0.00 -0.08 0.00 0.00 0.13 12 6 -0.00 0.00 0.01 0.00 0.00 -0.08 0.00 0.00 0.18 13 1 -0.00 -0.00 0.01 0.00 0.00 -0.04 0.00 -0.00 0.31 14 1 -0.00 0.00 0.03 0.00 0.00 -0.03 0.00 -0.00 0.22 15 7 -0.00 -0.00 0.05 0.00 0.00 -0.09 0.00 0.00 -0.14 16 6 -0.00 0.00 0.01 -0.00 -0.00 0.09 -0.00 -0.00 0.01 17 6 0.00 0.00 -0.04 -0.00 0.00 0.15 -0.00 0.00 -0.18 18 1 0.00 0.00 0.50 -0.00 -0.00 0.31 -0.00 -0.00 -0.21 19 1 -0.50 0.05 -0.35 -0.12 0.06 0.09 -0.03 -0.10 -0.24 20 1 0.50 -0.05 -0.35 0.12 -0.06 0.09 0.03 0.10 -0.24 21 8 -0.00 0.00 -0.02 0.00 -0.00 0.20 0.00 -0.00 0.27 22 1 -0.00 -0.00 0.08 0.00 0.00 -0.13 0.00 0.00 -0.30 23 1 0.00 0.00 -0.00 0.00 0.00 -0.21 0.00 0.00 -0.22 24 1 0.00 -0.00 -0.02 0.00 0.00 -0.22 0.00 0.00 -0.16 25 1 -0.01 0.00 0.00 -0.11 0.10 0.17 -0.05 -0.12 0.11 26 1 0.01 -0.00 0.00 0.11 -0.10 0.17 0.05 0.12 0.11 4 5 6 A" A' A" Frequencies -- 82.7335 111.0098 113.9360 Red. masses -- 3.8725 3.9253 1.7383 Frc consts -- 0.0156 0.0285 0.0133 IR Inten -- 0.1583 1.6804 1.6190 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.05 0.08 -0.00 0.00 0.00 0.19 2 6 0.00 0.00 -0.10 0.28 0.05 0.00 0.00 0.00 -0.10 3 1 0.00 0.00 -0.29 0.37 0.20 -0.00 0.00 0.00 0.15 4 1 -0.12 0.09 -0.06 0.33 -0.05 -0.00 0.31 0.12 -0.34 5 1 0.12 -0.09 -0.06 0.33 -0.05 0.00 -0.31 -0.12 -0.34 6 8 -0.00 -0.00 0.25 -0.03 -0.05 0.00 -0.00 -0.00 -0.04 7 6 -0.00 -0.00 0.10 -0.10 -0.05 0.00 -0.00 -0.00 -0.01 8 6 -0.00 -0.00 0.01 -0.11 -0.05 -0.00 -0.00 -0.00 0.06 9 6 -0.00 -0.00 -0.11 -0.11 -0.04 -0.00 -0.00 -0.00 0.06 10 6 -0.00 -0.00 -0.14 -0.10 -0.05 0.00 -0.00 -0.00 -0.01 11 6 -0.00 -0.00 -0.08 -0.11 -0.05 0.00 -0.00 -0.00 -0.07 12 6 -0.00 -0.00 0.04 -0.11 -0.04 0.00 -0.00 -0.00 -0.06 13 1 -0.00 -0.00 0.10 -0.11 -0.03 0.00 -0.00 -0.00 -0.10 14 1 -0.00 -0.00 -0.11 -0.11 -0.05 0.00 -0.00 -0.00 -0.12 15 7 -0.00 -0.00 -0.17 -0.03 -0.05 0.00 -0.00 -0.00 -0.01 16 6 0.00 0.00 -0.02 0.05 0.05 0.00 0.00 0.00 -0.01 17 6 0.00 0.00 0.26 0.21 0.01 -0.00 0.00 0.00 0.02 18 1 0.00 0.00 0.55 0.28 0.12 -0.00 0.00 0.00 0.05 19 1 -0.16 0.20 0.21 0.24 -0.06 0.00 -0.01 0.02 0.02 20 1 0.16 -0.20 0.21 0.24 -0.06 -0.00 0.01 -0.02 0.02 21 8 -0.00 0.00 -0.10 0.01 0.16 0.00 0.00 0.00 -0.02 22 1 -0.00 -0.00 -0.07 0.00 -0.12 0.00 0.00 -0.00 -0.01 23 1 -0.00 -0.00 -0.18 -0.11 -0.04 -0.00 -0.00 -0.00 0.11 24 1 -0.00 -0.00 0.04 -0.11 -0.05 -0.00 -0.00 -0.00 0.11 25 1 0.12 -0.09 -0.04 0.01 0.16 -0.00 -0.23 -0.11 0.38 26 1 -0.12 0.09 -0.04 0.01 0.16 0.00 0.23 0.11 0.38 7 8 9 A' A" A" Frequencies -- 183.4784 185.9808 260.3697 Red. masses -- 4.4748 5.3452 1.1821 Frc consts -- 0.0888 0.1089 0.0472 IR Inten -- 6.5210 0.8941 0.7347 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.13 -0.00 0.00 -0.00 0.11 -0.00 -0.00 -0.09 2 6 -0.16 -0.09 0.00 -0.00 -0.00 -0.05 0.00 -0.00 0.01 3 1 -0.28 -0.28 0.00 -0.00 -0.00 -0.27 0.00 -0.00 0.59 4 1 -0.22 0.03 0.00 -0.13 0.13 -0.02 0.44 -0.19 -0.22 5 1 -0.22 0.03 -0.00 0.13 -0.13 -0.02 -0.44 0.19 -0.22 6 8 0.17 -0.00 -0.00 0.00 -0.00 0.28 -0.00 -0.00 0.07 7 6 0.13 -0.01 0.00 0.00 -0.00 -0.06 0.00 -0.00 0.02 8 6 0.08 -0.09 0.00 0.00 -0.00 -0.20 0.00 -0.00 -0.00 9 6 -0.04 -0.10 0.00 -0.00 -0.00 -0.15 0.00 -0.00 -0.02 10 6 -0.10 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 -0.05 0.06 0.00 -0.00 0.00 -0.16 0.00 0.00 -0.01 12 6 0.07 0.07 0.00 0.00 0.00 -0.18 0.00 -0.00 0.00 13 1 0.10 0.14 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 14 1 -0.11 0.14 0.00 -0.00 0.00 -0.17 -0.00 0.00 -0.01 15 7 -0.14 -0.02 -0.00 -0.00 -0.00 0.33 -0.00 0.00 0.02 16 6 -0.08 0.08 -0.00 -0.00 0.00 0.10 -0.00 0.00 0.01 17 6 0.15 0.03 0.00 0.00 0.00 -0.11 -0.00 0.00 -0.00 18 1 0.24 0.18 0.00 0.00 0.00 -0.32 -0.00 0.00 -0.01 19 1 0.19 -0.07 0.00 0.10 -0.17 -0.09 0.00 -0.01 -0.00 20 1 0.19 -0.07 -0.00 -0.10 0.17 -0.09 -0.00 0.01 -0.00 21 8 -0.12 0.22 -0.00 -0.00 0.00 0.03 -0.00 0.00 0.00 22 1 -0.13 -0.05 -0.00 -0.00 -0.00 0.36 -0.00 0.00 0.02 23 1 -0.08 -0.17 0.00 -0.00 -0.00 -0.15 0.00 -0.00 -0.03 24 1 0.14 -0.17 0.00 0.00 -0.00 -0.24 0.00 -0.00 -0.01 25 1 0.14 -0.21 0.00 0.08 -0.09 0.09 0.11 0.02 -0.17 26 1 0.14 -0.21 -0.00 -0.08 0.09 0.09 -0.11 -0.02 -0.17 10 11 12 A' A' A" Frequencies -- 272.2896 328.2789 382.1750 Red. masses -- 3.9061 4.5960 5.9576 Frc consts -- 0.1706 0.2918 0.5127 IR Inten -- 0.0270 0.4779 1.3140 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.18 -0.00 0.16 -0.01 -0.00 0.00 -0.00 0.04 2 6 -0.12 0.23 0.00 -0.08 0.03 -0.00 -0.00 0.00 -0.01 3 1 -0.22 0.06 0.00 -0.20 -0.18 0.00 -0.00 -0.00 0.01 4 1 -0.18 0.33 0.00 -0.15 0.17 0.00 0.03 0.03 -0.04 5 1 -0.18 0.33 -0.00 -0.15 0.17 -0.00 -0.03 -0.03 -0.04 6 8 0.03 0.12 0.00 0.14 -0.01 0.00 0.00 0.00 0.19 7 6 0.00 0.09 0.00 -0.03 -0.03 0.00 0.00 0.00 -0.26 8 6 -0.03 -0.00 -0.00 -0.07 -0.08 0.00 -0.00 -0.00 -0.22 9 6 -0.06 -0.03 -0.00 -0.15 -0.06 -0.00 -0.00 -0.00 0.23 10 6 -0.04 -0.07 -0.00 -0.16 -0.01 -0.00 -0.00 -0.00 0.28 11 6 -0.01 0.02 -0.00 -0.17 0.00 -0.00 -0.00 0.00 0.22 12 6 0.02 0.04 -0.00 -0.09 0.03 -0.00 -0.00 0.00 -0.22 13 1 0.01 0.03 0.00 -0.07 0.09 0.00 0.00 0.00 -0.25 14 1 -0.05 0.07 -0.00 -0.20 0.04 0.00 -0.00 0.00 0.29 15 7 -0.01 -0.11 0.00 0.11 0.03 0.00 0.00 -0.00 -0.19 16 6 0.00 -0.14 0.00 0.17 0.06 0.00 0.00 0.00 -0.11 17 6 0.16 -0.19 -0.00 -0.10 0.14 -0.00 -0.00 0.00 0.04 18 1 0.26 -0.04 -0.00 -0.25 -0.10 -0.00 0.00 0.00 0.17 19 1 0.21 -0.29 0.00 -0.17 0.29 -0.00 -0.02 0.16 0.07 20 1 0.21 -0.29 -0.00 -0.17 0.29 0.00 0.02 -0.16 0.07 21 8 -0.00 -0.13 0.00 0.23 -0.09 -0.00 0.00 -0.00 0.00 22 1 -0.01 -0.11 -0.00 0.19 -0.13 -0.00 0.00 -0.00 -0.37 23 1 -0.05 -0.01 -0.00 -0.18 -0.13 -0.00 -0.00 -0.00 0.30 24 1 0.01 -0.06 0.00 -0.05 -0.12 0.00 0.00 -0.00 -0.29 25 1 0.04 0.16 0.00 0.17 -0.05 0.00 0.09 -0.02 -0.01 26 1 0.04 0.16 -0.00 0.17 -0.05 -0.00 -0.09 0.02 -0.01 13 14 15 A' A" A' Frequencies -- 394.1419 423.7276 449.5380 Red. masses -- 3.9207 3.3003 3.9194 Frc consts -- 0.3589 0.3491 0.4667 IR Inten -- 1.2823 0.1321 2.1150 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.13 0.00 0.00 0.00 -0.01 0.21 -0.08 0.00 2 6 -0.08 0.20 -0.00 -0.00 0.00 0.00 -0.01 -0.06 -0.00 3 1 -0.23 -0.04 0.00 -0.00 -0.00 0.01 -0.13 -0.27 0.00 4 1 -0.17 0.36 0.01 -0.00 -0.02 0.01 -0.08 0.07 0.00 5 1 -0.17 0.36 -0.01 0.00 0.02 0.01 -0.08 0.07 -0.00 6 8 0.02 -0.05 0.00 0.00 0.00 -0.00 0.15 -0.05 0.00 7 6 -0.05 -0.09 -0.00 0.00 0.00 0.00 -0.17 -0.03 0.00 8 6 -0.02 -0.07 -0.00 -0.00 -0.00 -0.22 -0.14 0.10 -0.00 9 6 0.10 -0.06 -0.00 -0.00 -0.00 0.23 0.06 0.15 0.00 10 6 0.11 -0.08 0.00 -0.00 -0.00 -0.00 0.09 0.10 -0.00 11 6 0.10 -0.16 0.00 -0.00 0.00 -0.22 0.03 -0.00 -0.00 12 6 -0.01 -0.17 -0.00 0.00 0.00 0.24 -0.19 -0.02 -0.00 13 1 -0.04 -0.23 0.00 0.00 0.00 0.45 -0.23 -0.12 0.00 14 1 0.15 -0.23 0.00 -0.00 0.00 -0.46 0.12 -0.14 -0.00 15 7 -0.01 -0.04 0.00 0.00 -0.00 -0.00 0.01 0.08 0.00 16 6 -0.01 0.03 0.00 0.00 0.00 -0.01 -0.08 -0.02 -0.00 17 6 -0.11 0.07 0.00 -0.00 0.00 0.00 0.06 -0.07 -0.00 18 1 -0.21 -0.09 0.00 -0.00 0.00 0.02 0.19 0.12 -0.00 19 1 -0.16 0.17 -0.00 -0.00 0.02 0.01 0.12 -0.19 0.00 20 1 -0.16 0.17 0.00 0.00 -0.02 0.01 0.12 -0.19 -0.00 21 8 -0.06 0.19 -0.00 0.00 -0.00 0.00 -0.07 -0.06 -0.00 22 1 -0.02 -0.00 -0.00 0.00 -0.00 0.05 -0.04 0.18 -0.00 23 1 0.13 0.02 -0.00 -0.00 -0.00 0.43 0.10 0.24 0.00 24 1 -0.07 -0.01 0.00 -0.00 -0.00 -0.43 -0.28 0.28 0.00 25 1 0.07 0.15 0.01 0.00 -0.01 -0.01 0.22 -0.12 0.01 26 1 0.07 0.15 -0.01 -0.00 0.01 -0.01 0.22 -0.12 -0.01 16 17 18 A" A" A' Frequencies -- 524.6300 534.9226 548.1373 Red. masses -- 1.4357 2.3012 4.4366 Frc consts -- 0.2328 0.3880 0.7854 IR Inten -- 74.3838 0.3750 22.9100 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.06 0.00 2 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.12 -0.00 3 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.09 -0.00 0.00 4 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.07 -0.20 -0.01 5 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.07 -0.20 0.01 6 8 0.00 0.00 0.01 0.00 0.00 -0.05 0.09 0.15 0.00 7 6 -0.00 0.00 -0.05 -0.00 0.00 0.22 -0.05 0.15 -0.00 8 6 -0.00 -0.00 0.00 -0.00 0.00 -0.03 -0.13 0.08 0.00 9 6 0.00 -0.00 0.02 -0.00 0.00 -0.05 -0.09 0.07 0.00 10 6 -0.00 -0.00 -0.02 0.00 -0.00 0.23 0.02 -0.12 -0.00 11 6 0.00 0.00 0.02 0.00 0.00 -0.04 0.06 0.01 0.00 12 6 -0.00 0.00 -0.01 -0.00 0.00 -0.04 0.01 0.05 0.00 13 1 -0.00 -0.00 0.04 -0.00 -0.00 -0.47 -0.05 -0.09 0.00 14 1 0.00 0.00 0.03 0.00 0.00 -0.49 0.02 0.07 0.00 15 7 -0.00 -0.00 -0.13 0.00 -0.00 -0.08 0.05 -0.17 0.00 16 6 0.00 -0.00 0.12 0.00 -0.00 -0.02 0.12 -0.11 -0.00 17 6 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.11 -0.16 0.00 18 1 -0.00 -0.00 -0.13 -0.00 -0.00 0.02 -0.32 -0.51 0.00 19 1 -0.01 -0.20 -0.08 0.00 0.02 0.01 -0.21 0.05 -0.01 20 1 0.01 0.20 -0.08 -0.00 -0.02 0.01 -0.21 0.05 0.01 21 8 0.00 -0.00 -0.02 0.00 0.00 0.01 0.00 0.22 0.00 22 1 -0.00 0.00 0.92 0.00 -0.00 0.26 0.05 -0.18 -0.00 23 1 0.00 0.00 0.08 -0.00 0.00 -0.41 -0.02 0.24 0.00 24 1 -0.00 0.00 0.08 -0.00 0.00 -0.43 -0.10 0.04 0.00 25 1 0.01 -0.00 -0.00 -0.03 0.02 0.01 0.06 -0.14 -0.00 26 1 -0.01 0.00 -0.00 0.03 -0.02 0.01 0.06 -0.14 0.00 19 20 21 A" A' A' Frequencies -- 612.8356 641.0015 670.5670 Red. masses -- 1.9499 6.1044 5.4704 Frc consts -- 0.4315 1.4778 1.4493 IR Inten -- 7.2222 1.1558 0.5336 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.08 -0.00 -0.00 0.00 -0.01 -0.00 2 6 0.00 -0.00 -0.00 0.01 0.04 0.00 0.00 -0.05 -0.00 3 1 0.00 -0.00 -0.00 -0.10 -0.14 0.00 0.08 0.07 -0.00 4 1 0.00 0.00 -0.00 -0.06 0.16 0.01 0.05 -0.13 -0.01 5 1 -0.00 -0.00 -0.00 -0.06 0.16 -0.01 0.05 -0.13 0.01 6 8 -0.00 -0.00 -0.00 -0.04 -0.12 0.00 0.10 0.17 -0.00 7 6 0.00 -0.00 0.03 0.12 -0.08 -0.00 0.01 0.12 -0.00 8 6 0.00 0.00 -0.02 0.23 0.26 -0.00 -0.06 0.12 0.00 9 6 -0.00 0.00 0.03 -0.15 0.24 -0.00 -0.16 0.10 -0.00 10 6 -0.00 0.00 0.01 -0.12 0.09 0.00 -0.01 -0.13 0.00 11 6 -0.00 -0.00 0.00 -0.24 -0.18 -0.00 0.03 -0.24 -0.00 12 6 0.00 -0.00 -0.01 0.12 -0.15 -0.00 0.17 -0.22 0.00 13 1 0.00 0.00 -0.06 0.23 0.09 0.00 0.11 -0.36 -0.00 14 1 -0.00 0.00 -0.01 -0.27 -0.13 -0.00 -0.00 -0.19 0.00 15 7 0.00 0.00 -0.05 0.08 0.05 -0.00 -0.09 -0.05 -0.00 16 6 0.00 -0.00 0.25 0.02 -0.05 -0.00 -0.09 0.07 0.00 17 6 -0.00 -0.00 0.03 -0.05 -0.18 -0.00 0.06 0.26 0.00 18 1 -0.00 -0.00 -0.23 -0.07 -0.23 0.00 0.16 0.44 -0.00 19 1 -0.07 -0.38 -0.14 -0.05 -0.17 -0.00 0.11 0.17 0.00 20 1 0.07 0.38 -0.14 -0.05 -0.17 0.00 0.11 0.17 -0.00 21 8 -0.00 0.00 -0.11 -0.03 0.09 0.00 -0.03 -0.15 -0.00 22 1 0.00 0.00 -0.71 0.08 0.05 0.00 -0.08 -0.06 -0.00 23 1 -0.00 0.00 -0.05 -0.24 0.06 0.00 -0.12 0.19 -0.00 24 1 0.00 0.00 -0.13 0.24 0.25 0.00 0.03 0.01 -0.00 25 1 -0.00 0.00 0.00 0.04 0.06 0.01 0.05 -0.10 -0.00 26 1 0.00 -0.00 0.00 0.04 0.06 -0.01 0.05 -0.10 0.00 22 23 24 A" A' A" Frequencies -- 716.9820 787.8615 806.6122 Red. masses -- 4.2129 4.1315 1.3514 Frc consts -- 1.2760 1.5110 0.5180 IR Inten -- 0.2903 10.6697 22.0427 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.12 0.02 -0.00 -0.00 0.00 -0.02 2 6 -0.00 -0.00 -0.00 -0.05 0.01 -0.00 0.00 -0.00 -0.01 3 1 -0.00 -0.00 0.00 0.18 0.38 -0.00 0.00 0.00 0.05 4 1 -0.00 -0.00 0.00 0.11 -0.23 -0.02 -0.04 -0.12 0.06 5 1 0.00 0.00 0.00 0.11 -0.23 0.02 0.04 0.12 0.06 6 8 -0.00 -0.00 0.03 0.14 0.19 0.00 -0.00 0.00 -0.01 7 6 0.00 -0.00 -0.30 0.01 0.01 -0.00 0.00 0.00 0.06 8 6 -0.00 -0.00 0.16 -0.00 -0.13 0.00 -0.00 -0.00 0.03 9 6 0.00 -0.00 -0.17 0.06 -0.11 0.00 -0.00 -0.00 0.02 10 6 0.00 0.00 0.31 0.00 0.09 -0.00 0.00 0.00 0.06 11 6 -0.00 0.00 -0.15 -0.12 -0.14 0.00 -0.00 -0.00 -0.10 12 6 -0.00 0.00 0.16 -0.05 -0.11 0.00 -0.00 -0.00 -0.11 13 1 -0.00 0.00 0.42 -0.07 -0.13 -0.00 0.00 0.00 0.67 14 1 -0.00 0.00 -0.43 -0.03 -0.27 -0.00 -0.00 -0.00 0.59 15 7 0.00 0.00 -0.03 0.15 0.20 0.00 0.00 0.00 -0.02 16 6 0.00 -0.00 0.02 -0.03 0.03 0.00 -0.00 -0.00 -0.00 17 6 0.00 -0.00 0.01 -0.05 -0.13 0.00 -0.00 -0.00 -0.00 18 1 -0.00 -0.00 -0.01 0.07 0.05 -0.00 0.00 0.00 0.00 19 1 -0.01 -0.03 -0.01 0.03 -0.26 0.01 0.00 0.01 0.00 20 1 0.01 0.03 -0.01 0.03 -0.26 -0.01 -0.00 -0.01 0.00 21 8 -0.00 0.00 -0.01 -0.04 0.05 -0.00 -0.00 0.00 0.00 22 1 0.00 0.00 -0.15 0.13 0.24 -0.00 0.00 0.00 0.04 23 1 0.00 0.00 -0.36 -0.01 -0.26 0.00 -0.00 -0.00 -0.16 24 1 -0.00 -0.00 0.44 0.04 -0.18 -0.00 -0.00 -0.00 -0.21 25 1 0.01 -0.02 0.00 -0.03 -0.10 -0.01 -0.08 -0.13 0.07 26 1 -0.01 0.02 0.00 -0.03 -0.10 0.01 0.08 0.13 0.07 25 26 27 A" A" A' Frequencies -- 846.1279 858.5943 860.8647 Red. masses -- 1.1012 1.5080 4.3654 Frc consts -- 0.4645 0.6550 1.9061 IR Inten -- 0.5358 39.6336 1.7961 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.06 0.00 0.00 0.01 -0.07 0.01 -0.00 2 6 -0.00 0.00 0.05 0.00 -0.00 0.01 -0.04 0.03 0.00 3 1 0.00 0.00 -0.17 -0.00 -0.00 -0.04 0.13 0.32 -0.00 4 1 0.13 0.40 -0.17 0.03 0.09 -0.04 0.08 -0.15 -0.02 5 1 -0.13 -0.40 -0.17 -0.03 -0.09 -0.04 0.08 -0.15 0.02 6 8 0.00 0.00 -0.02 -0.00 -0.00 -0.03 0.10 0.08 -0.00 7 6 -0.00 -0.00 -0.00 -0.00 0.00 0.11 -0.01 -0.05 0.00 8 6 0.00 0.00 0.03 -0.00 -0.00 -0.13 0.21 0.11 -0.00 9 6 0.00 0.00 0.02 -0.00 -0.00 -0.09 0.24 0.03 -0.00 10 6 -0.00 0.00 0.00 0.00 -0.00 0.09 -0.01 0.01 0.00 11 6 -0.00 -0.00 -0.04 0.00 0.00 -0.03 -0.17 -0.06 -0.00 12 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.03 -0.23 0.02 -0.00 13 1 -0.00 -0.00 0.09 0.00 -0.00 0.13 -0.19 0.11 0.00 14 1 -0.00 -0.00 0.21 0.00 0.00 0.12 -0.09 -0.19 0.00 15 7 -0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.15 -0.18 -0.00 16 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.03 -0.05 0.00 17 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.06 0.07 0.00 18 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.11 -0.20 0.00 19 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.05 0.27 -0.02 20 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.05 0.27 0.02 21 8 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.03 -0.02 -0.00 22 1 -0.00 -0.00 0.02 0.00 0.00 -0.03 -0.13 -0.22 -0.00 23 1 0.00 -0.00 -0.13 -0.00 0.00 0.55 0.20 -0.07 0.00 24 1 0.00 0.00 -0.18 -0.00 -0.00 0.76 0.06 0.33 0.00 25 1 0.24 0.34 -0.22 0.05 0.08 -0.05 -0.01 -0.08 -0.01 26 1 -0.24 -0.34 -0.22 -0.05 -0.08 -0.05 -0.01 -0.08 0.01 28 29 30 A" A' A' Frequencies -- 912.2461 945.9829 968.2089 Red. masses -- 1.2997 2.4468 6.4557 Frc consts -- 0.6373 1.2901 3.5656 IR Inten -- 0.0994 19.2399 5.8901 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.10 -0.09 0.00 -0.01 -0.01 -0.00 2 6 -0.00 0.00 -0.01 -0.08 0.19 0.00 -0.01 0.02 0.00 3 1 -0.00 0.00 0.02 0.26 0.74 -0.00 0.02 0.07 -0.00 4 1 -0.02 -0.06 0.02 0.15 -0.11 -0.05 0.01 -0.00 -0.00 5 1 0.02 0.06 0.02 0.15 -0.11 0.05 0.01 -0.00 0.00 6 8 0.00 -0.00 0.01 0.11 -0.13 -0.00 0.00 -0.03 -0.00 7 6 0.00 -0.00 -0.02 0.01 -0.08 0.00 0.03 -0.01 0.00 8 6 -0.00 0.00 -0.01 -0.04 0.01 0.00 0.04 -0.01 -0.00 9 6 -0.00 0.00 0.00 -0.09 0.06 -0.00 -0.06 0.00 0.00 10 6 -0.00 -0.00 0.03 -0.00 -0.00 0.00 0.05 -0.07 -0.00 11 6 0.00 0.00 -0.11 0.08 0.06 0.00 -0.07 0.02 0.00 12 6 0.00 0.00 0.11 0.03 0.01 -0.00 -0.09 0.11 0.00 13 1 0.00 0.00 -0.68 0.02 -0.02 0.00 -0.04 0.25 -0.00 14 1 0.00 0.00 0.70 0.06 0.10 -0.00 -0.10 0.07 0.00 15 7 0.00 0.00 -0.01 -0.02 0.00 0.00 0.40 -0.07 -0.00 16 6 0.00 0.00 -0.00 0.00 0.01 0.00 -0.07 -0.28 -0.00 17 6 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.07 0.24 0.00 18 1 0.00 0.00 0.00 -0.01 -0.02 0.00 0.07 0.25 -0.00 19 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.04 0.36 0.00 20 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.04 0.36 -0.00 21 8 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.29 -0.00 0.00 22 1 -0.00 0.00 0.02 -0.02 0.01 -0.00 0.35 0.04 0.00 23 1 -0.00 0.00 0.01 -0.07 0.13 0.00 -0.08 -0.04 -0.00 24 1 -0.00 0.00 0.02 -0.07 0.04 -0.00 0.10 -0.08 0.00 25 1 -0.04 -0.03 0.03 0.01 -0.27 -0.00 -0.01 -0.01 -0.00 26 1 0.04 0.03 0.03 0.01 -0.27 0.00 -0.01 -0.01 0.00 31 32 33 A" A' A' Frequencies -- 980.5182 1013.5057 1034.3845 Red. masses -- 1.2717 1.7434 2.3004 Frc consts -- 0.7203 1.0551 1.4501 IR Inten -- 0.8561 29.6398 5.6515 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 -0.02 0.00 2 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 0.00 3 1 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.02 0.06 -0.00 4 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.00 5 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.01 0.00 6 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.00 7 6 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 8 6 0.00 0.00 0.09 0.08 0.04 -0.00 -0.15 -0.02 -0.00 9 6 -0.00 -0.00 -0.12 -0.02 0.01 0.00 0.17 0.00 -0.00 10 6 -0.00 -0.00 0.03 -0.00 -0.07 -0.00 -0.00 -0.02 0.00 11 6 -0.00 0.00 0.00 0.04 0.01 -0.00 -0.16 -0.03 0.00 12 6 -0.00 0.00 -0.00 -0.09 0.04 -0.00 0.16 0.02 -0.00 13 1 -0.00 0.00 -0.01 -0.11 -0.02 0.00 0.29 0.31 0.00 14 1 -0.00 0.00 -0.00 0.06 -0.03 -0.00 -0.34 0.23 -0.00 15 7 0.00 -0.00 -0.01 0.04 -0.08 0.00 0.03 -0.05 0.00 16 6 -0.00 -0.00 0.01 -0.01 0.06 0.00 -0.00 0.00 -0.00 17 6 -0.00 0.00 -0.00 -0.16 0.02 -0.00 -0.06 0.02 0.00 18 1 0.00 0.00 0.00 0.23 0.62 -0.00 0.09 0.26 -0.00 19 1 0.00 0.01 0.00 0.14 -0.42 0.06 0.06 -0.14 0.02 20 1 -0.00 -0.01 0.00 0.14 -0.42 -0.06 0.06 -0.14 -0.02 21 8 -0.00 0.00 -0.00 0.04 0.03 0.00 0.00 0.01 0.00 22 1 0.00 -0.00 -0.01 0.12 -0.22 -0.00 0.07 -0.12 0.00 23 1 -0.00 -0.00 0.80 -0.03 -0.02 -0.00 0.30 0.26 0.00 24 1 0.00 0.00 -0.58 0.11 0.01 0.00 -0.38 0.29 0.00 25 1 0.00 -0.00 0.00 0.01 -0.01 -0.00 0.00 -0.03 -0.00 26 1 -0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.03 0.00 34 35 36 A" A' A' Frequencies -- 1058.1615 1079.8493 1147.9415 Red. masses -- 1.6873 3.4908 1.5065 Frc consts -- 1.1131 2.3983 1.1697 IR Inten -- 4.4281 72.6658 15.6486 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.12 0.31 -0.00 -0.10 -0.05 0.00 2 6 -0.00 -0.00 0.00 -0.08 -0.18 0.00 0.08 0.03 -0.00 3 1 0.00 0.00 -0.00 -0.04 -0.12 -0.00 -0.08 -0.22 0.00 4 1 0.00 0.00 -0.00 -0.04 -0.32 0.01 -0.08 0.22 0.04 5 1 -0.00 -0.00 -0.00 -0.04 -0.32 -0.01 -0.08 0.22 -0.04 6 8 0.00 -0.00 -0.00 0.18 -0.09 -0.00 0.04 -0.00 -0.00 7 6 -0.00 -0.00 -0.00 0.02 -0.12 0.00 0.05 0.00 0.00 8 6 -0.00 -0.00 -0.00 -0.03 -0.01 -0.00 -0.02 -0.06 -0.00 9 6 0.00 0.00 0.00 -0.05 0.06 0.00 -0.02 0.07 -0.00 10 6 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.04 -0.01 -0.00 11 6 -0.00 -0.00 0.00 0.03 0.03 0.00 -0.03 -0.05 0.00 12 6 0.00 0.00 0.00 0.02 0.00 -0.00 -0.05 0.05 -0.00 13 1 0.00 0.00 0.00 0.11 0.19 0.00 0.07 0.32 0.00 14 1 -0.00 0.00 -0.01 0.03 0.03 -0.00 0.13 -0.30 -0.00 15 7 0.00 -0.00 -0.02 -0.00 -0.01 0.00 -0.03 -0.00 -0.00 16 6 -0.00 -0.00 0.18 0.00 -0.00 -0.00 0.00 0.01 0.00 17 6 -0.00 0.00 -0.16 -0.01 0.00 0.00 -0.00 -0.00 -0.00 18 1 0.00 0.00 0.32 0.01 0.03 -0.00 -0.00 -0.01 0.00 19 1 0.20 0.59 0.17 0.01 -0.01 0.00 -0.00 -0.01 -0.00 20 1 -0.20 -0.59 0.17 0.01 -0.01 -0.00 -0.00 -0.01 0.00 21 8 -0.00 -0.00 -0.03 0.00 0.00 0.00 0.01 -0.00 -0.00 22 1 0.00 0.00 -0.03 -0.01 -0.01 -0.00 -0.04 0.04 0.00 23 1 0.00 -0.00 -0.02 -0.01 0.16 -0.00 0.19 0.53 0.00 24 1 -0.00 0.00 0.01 -0.12 0.10 0.00 0.23 -0.42 0.00 25 1 0.00 -0.00 -0.00 -0.13 0.46 -0.02 -0.11 -0.01 -0.01 26 1 -0.00 0.00 -0.00 -0.13 0.46 0.02 -0.11 -0.01 0.01 37 38 39 A' A" A' Frequencies -- 1156.7930 1196.4231 1212.5545 Red. masses -- 1.7610 1.5042 1.1486 Frc consts -- 1.3884 1.2686 0.9950 IR Inten -- 32.2355 4.1415 16.2213 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.05 0.00 -0.00 0.00 0.17 0.01 -0.02 0.00 2 6 -0.13 -0.03 -0.00 0.00 -0.00 -0.11 0.00 0.01 -0.00 3 1 0.12 0.36 0.00 -0.00 -0.00 0.21 0.00 0.01 0.00 4 1 0.13 -0.33 -0.06 -0.14 -0.32 0.10 0.00 0.01 -0.00 5 1 0.13 -0.33 0.06 0.14 0.32 0.10 0.00 0.01 0.00 6 8 -0.10 -0.01 -0.00 0.00 -0.00 -0.05 -0.01 0.03 -0.00 7 6 -0.00 0.02 -0.00 -0.00 0.00 -0.00 0.01 -0.03 -0.00 8 6 0.00 -0.04 0.00 0.00 -0.00 0.00 -0.03 0.01 -0.00 9 6 -0.00 0.03 -0.00 0.00 0.00 0.00 -0.04 -0.02 0.00 10 6 0.03 -0.02 0.00 -0.00 0.00 0.00 0.01 0.02 -0.00 11 6 -0.02 -0.04 -0.00 -0.00 0.00 -0.00 0.04 -0.04 0.00 12 6 -0.01 0.04 0.00 0.00 -0.00 -0.00 0.01 0.05 -0.00 13 1 0.10 0.30 -0.00 -0.00 -0.00 0.01 0.22 0.52 0.00 14 1 0.08 -0.19 0.00 -0.00 0.00 -0.00 0.34 -0.49 -0.00 15 7 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.00 16 6 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 18 1 -0.01 -0.02 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 19 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 20 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 21 8 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 22 1 -0.03 0.04 0.00 0.00 -0.00 0.00 0.00 -0.03 -0.00 23 1 0.13 0.32 0.00 0.00 0.00 -0.00 -0.18 -0.34 -0.00 24 1 0.25 -0.38 -0.00 0.00 -0.00 -0.01 -0.25 0.31 0.00 25 1 0.16 0.02 0.01 0.54 -0.05 -0.16 -0.01 0.00 -0.00 26 1 0.16 0.02 -0.01 -0.54 0.05 -0.16 -0.01 0.00 0.00 40 41 42 A' A' A' Frequencies -- 1254.0438 1269.1208 1311.0992 Red. masses -- 3.4831 2.5191 3.0683 Frc consts -- 3.2274 2.3906 3.1076 IR Inten -- 53.3169 400.5683 75.4989 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.04 0.05 -0.00 -0.05 0.05 -0.00 2 6 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 3 1 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 4 1 -0.01 0.01 0.00 -0.02 -0.01 0.01 -0.03 -0.01 0.02 5 1 -0.01 0.01 -0.00 -0.02 -0.01 -0.01 -0.03 -0.01 -0.02 6 8 0.01 -0.02 0.00 0.03 -0.12 0.00 0.05 -0.16 -0.00 7 6 -0.01 0.01 0.00 -0.08 0.18 -0.00 -0.04 0.23 -0.00 8 6 0.06 0.06 0.00 -0.02 -0.03 0.00 -0.00 0.09 0.00 9 6 0.01 -0.04 -0.00 0.09 0.05 -0.00 0.02 -0.07 -0.00 10 6 -0.01 -0.24 0.00 -0.10 0.15 0.00 0.10 -0.14 -0.00 11 6 0.02 -0.05 -0.00 0.01 -0.05 -0.00 -0.05 -0.11 -0.00 12 6 -0.04 0.08 0.00 0.08 0.05 0.00 -0.02 0.09 0.00 13 1 -0.00 0.19 -0.00 -0.07 -0.28 -0.00 -0.01 0.14 -0.00 14 1 -0.12 0.14 0.00 0.24 -0.37 0.00 -0.18 0.03 0.00 15 7 0.10 0.06 -0.00 0.04 -0.09 -0.00 -0.04 0.08 0.00 16 6 -0.11 0.30 0.00 -0.04 0.07 -0.00 0.01 -0.07 -0.00 17 6 0.09 -0.09 -0.00 0.02 -0.00 0.00 -0.01 0.00 0.00 18 1 -0.18 -0.52 0.00 -0.05 -0.10 -0.00 0.05 0.09 0.00 19 1 -0.15 0.01 -0.11 -0.03 0.01 -0.02 0.01 0.01 0.02 20 1 -0.15 0.01 0.11 -0.03 0.01 0.02 0.01 0.01 -0.02 21 8 -0.07 -0.06 -0.00 -0.04 -0.02 0.00 0.05 0.02 0.00 22 1 0.29 -0.30 0.00 0.27 -0.53 0.00 -0.33 0.64 0.00 23 1 0.12 0.19 0.00 -0.05 -0.27 -0.00 -0.14 -0.44 0.00 24 1 -0.12 0.31 -0.00 0.18 -0.30 -0.00 0.11 -0.04 -0.00 25 1 -0.00 -0.01 -0.00 0.06 -0.08 -0.00 0.06 -0.08 -0.01 26 1 -0.00 -0.01 0.00 0.06 -0.08 0.00 0.06 -0.08 0.01 43 44 45 A" A' A' Frequencies -- 1314.6897 1345.1155 1353.5371 Red. masses -- 1.1111 1.4238 7.2594 Frc consts -- 1.1315 1.5178 7.8360 IR Inten -- 0.2960 5.1891 142.3749 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.03 0.01 0.02 -0.00 0.02 -0.01 -0.00 2 6 -0.00 -0.00 -0.09 -0.01 -0.00 0.00 -0.03 0.01 0.00 3 1 0.00 0.00 0.12 -0.00 0.00 -0.00 0.01 0.06 -0.00 4 1 -0.10 -0.23 0.05 0.01 -0.03 -0.00 0.04 -0.06 -0.02 5 1 0.10 0.23 0.05 0.01 -0.03 0.00 0.04 -0.06 0.02 6 8 0.00 -0.00 0.03 -0.02 -0.03 -0.00 -0.01 -0.07 -0.00 7 6 0.00 0.00 0.00 0.10 0.06 0.00 0.36 0.11 0.00 8 6 -0.00 0.00 -0.00 0.02 -0.02 -0.00 -0.21 0.16 -0.00 9 6 0.00 -0.00 -0.00 -0.02 -0.06 0.00 -0.10 -0.16 -0.00 10 6 0.00 -0.00 0.00 -0.08 -0.04 -0.00 0.35 0.14 -0.00 11 6 -0.00 -0.00 -0.00 -0.03 0.02 0.00 -0.21 0.17 0.00 12 6 -0.00 0.00 -0.00 0.00 0.04 -0.00 -0.12 -0.17 0.00 13 1 -0.00 -0.00 0.04 -0.21 -0.43 0.00 -0.15 -0.20 -0.00 14 1 -0.00 -0.00 -0.00 0.26 -0.42 -0.00 0.03 -0.19 -0.00 15 7 -0.00 0.00 0.00 -0.01 0.05 0.00 0.02 -0.15 -0.00 16 6 0.00 -0.00 0.00 0.03 -0.05 0.00 -0.07 0.15 0.00 17 6 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.02 0.01 -0.00 18 1 -0.00 0.00 0.00 0.03 0.06 0.00 -0.12 -0.22 0.00 19 1 0.00 0.00 0.00 0.02 0.03 0.03 -0.06 -0.13 -0.09 20 1 -0.00 -0.00 0.00 0.02 0.03 -0.03 -0.06 -0.13 0.09 21 8 0.00 0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.02 -0.00 22 1 -0.00 0.00 -0.00 -0.00 0.05 -0.00 0.08 -0.25 0.00 23 1 -0.00 -0.00 0.00 0.22 0.44 -0.00 -0.11 -0.18 0.00 24 1 0.00 -0.00 0.00 -0.27 0.40 0.00 -0.01 -0.14 -0.00 25 1 -0.27 0.59 -0.01 0.02 -0.01 0.01 -0.04 0.18 -0.02 26 1 0.27 -0.59 -0.01 0.02 -0.01 -0.01 -0.04 0.18 0.02 46 47 48 A' A' A' Frequencies -- 1413.9260 1421.7022 1451.3185 Red. masses -- 1.2895 1.2613 1.3902 Frc consts -- 1.5189 1.5021 1.7252 IR Inten -- 16.9336 34.2552 46.1891 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.03 -0.10 -0.00 0.02 -0.11 0.00 2 6 -0.00 -0.01 -0.00 -0.05 -0.08 0.00 -0.01 0.13 -0.00 3 1 0.02 0.04 -0.00 0.23 0.40 -0.00 -0.28 -0.35 0.00 4 1 0.00 0.02 -0.01 0.03 0.32 -0.16 0.14 -0.41 0.07 5 1 0.00 0.02 0.01 0.03 0.32 0.16 0.14 -0.41 -0.07 6 8 0.00 -0.00 -0.00 0.02 -0.00 0.00 0.02 -0.00 -0.00 7 6 0.01 0.00 0.00 -0.01 0.02 -0.00 0.00 0.01 0.00 8 6 -0.01 0.02 -0.00 -0.00 0.01 -0.00 -0.01 -0.01 -0.00 9 6 0.00 -0.01 0.00 0.02 0.01 0.00 0.01 0.03 0.00 10 6 0.01 -0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.01 -0.00 11 6 -0.00 0.01 0.00 0.00 -0.02 -0.00 0.00 -0.04 0.00 12 6 -0.01 -0.01 -0.00 0.01 0.03 -0.00 0.00 0.04 -0.00 13 1 0.01 0.02 0.00 -0.05 -0.09 0.00 -0.07 -0.13 0.00 14 1 -0.00 0.01 -0.00 0.01 -0.03 -0.00 -0.03 -0.00 -0.00 15 7 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 16 6 -0.01 0.04 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 17 6 -0.03 -0.15 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 18 1 0.32 0.43 -0.00 -0.03 -0.04 0.00 0.00 0.00 -0.00 19 1 0.01 0.54 0.21 0.00 -0.05 -0.02 -0.01 -0.00 -0.00 20 1 0.01 0.54 -0.21 0.00 -0.05 0.02 -0.01 -0.00 0.00 21 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 22 1 0.05 -0.09 -0.00 -0.00 0.01 -0.00 -0.02 0.03 -0.00 23 1 0.01 -0.01 -0.00 -0.00 -0.04 -0.00 -0.04 -0.08 -0.00 24 1 0.03 -0.03 0.00 0.03 -0.03 0.00 -0.01 -0.02 0.00 25 1 -0.02 0.06 -0.00 -0.20 0.45 -0.03 -0.19 0.36 -0.02 26 1 -0.02 0.06 0.00 -0.20 0.45 0.03 -0.19 0.36 0.02 49 50 51 A' A' A" Frequencies -- 1461.5061 1501.5560 1513.7956 Red. masses -- 3.0388 1.0808 1.0461 Frc consts -- 3.8243 1.4357 1.4124 IR Inten -- 64.8429 18.8347 8.4839 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 6 0.01 0.04 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 1 -0.07 -0.09 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 4 1 0.01 -0.10 0.04 0.00 0.00 -0.00 0.00 -0.00 -0.00 5 1 0.01 -0.10 -0.04 0.00 0.00 0.00 -0.00 0.00 -0.00 6 8 0.05 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 7 6 -0.11 0.03 0.00 0.02 0.00 0.00 -0.00 -0.00 0.00 8 6 -0.01 0.21 -0.00 -0.00 -0.02 -0.00 -0.00 0.00 -0.00 9 6 0.05 -0.18 0.00 -0.00 0.02 -0.00 0.00 0.00 -0.00 10 6 -0.10 -0.05 -0.00 0.02 -0.00 -0.00 -0.00 -0.00 0.00 11 6 0.01 0.15 0.00 0.00 -0.02 0.00 -0.00 0.00 0.00 12 6 0.01 -0.17 -0.00 -0.01 0.02 0.00 0.00 -0.00 -0.00 13 1 0.27 0.39 0.00 -0.03 -0.01 -0.00 0.00 -0.00 -0.00 14 1 0.26 -0.18 -0.00 -0.05 0.05 0.00 0.00 -0.00 -0.00 15 7 -0.01 0.10 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 16 6 0.06 -0.07 0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.02 17 6 -0.01 0.03 -0.00 -0.05 0.02 -0.00 0.00 -0.00 -0.06 18 1 -0.07 -0.07 0.00 -0.24 -0.31 0.00 0.00 0.00 0.73 19 1 0.12 -0.05 0.06 0.52 0.04 0.37 0.31 -0.37 0.06 20 1 0.12 -0.05 -0.06 0.52 0.04 -0.37 -0.31 0.37 0.06 21 8 -0.03 0.00 -0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 22 1 0.18 -0.29 -0.00 0.03 -0.07 0.00 -0.00 0.00 -0.02 23 1 0.24 0.20 -0.00 -0.03 -0.04 0.00 0.00 -0.00 0.00 24 1 0.34 -0.24 0.00 -0.03 0.02 -0.00 0.00 -0.00 0.00 25 1 -0.04 0.10 -0.03 0.00 -0.01 0.00 0.00 -0.00 0.00 26 1 -0.04 0.10 0.03 0.00 -0.01 -0.00 -0.00 0.00 0.00 52 53 54 A" A' A' Frequencies -- 1514.9016 1530.8744 1549.4270 Red. masses -- 1.0403 1.0508 1.3241 Frc consts -- 1.4066 1.4509 1.8729 IR Inten -- 5.0570 9.0994 153.3069 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.04 0.00 -0.07 -0.04 -0.00 2 6 -0.00 -0.00 -0.05 -0.05 -0.01 0.00 -0.02 0.00 -0.00 3 1 0.00 0.00 0.71 -0.17 -0.25 -0.00 -0.09 -0.11 0.00 4 1 -0.31 0.38 0.05 0.47 0.13 -0.36 0.20 0.05 -0.16 5 1 0.31 -0.38 0.05 0.47 0.13 0.36 0.20 0.05 0.16 6 8 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.01 -0.01 0.00 7 6 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.07 -0.00 8 6 -0.00 0.00 -0.00 -0.01 0.01 0.00 0.05 -0.05 0.00 9 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.04 -0.03 -0.00 10 6 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.07 0.00 11 6 0.00 0.00 0.00 -0.00 0.01 -0.00 0.04 -0.03 -0.00 12 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.04 -0.04 0.00 13 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.06 0.18 -0.00 14 1 0.00 -0.00 0.00 0.01 -0.02 0.00 -0.09 0.17 0.00 15 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.00 16 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 17 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 21 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.03 0.00 23 1 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.05 0.17 0.00 24 1 0.00 -0.00 0.00 0.02 -0.02 -0.00 -0.10 0.16 -0.00 25 1 -0.03 -0.03 0.00 -0.17 -0.16 0.16 0.42 0.17 -0.36 26 1 0.03 0.03 0.00 -0.17 -0.16 -0.16 0.42 0.17 0.36 55 56 57 A' A' A' Frequencies -- 1566.4275 1572.5367 1645.1921 Red. masses -- 1.7496 2.2118 4.5844 Frc consts -- 2.5293 3.2225 7.3109 IR Inten -- 44.8505 371.7525 79.3383 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.00 0.02 -0.02 -0.00 -0.01 -0.01 -0.00 2 6 0.01 0.00 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 3 1 0.04 0.07 -0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 4 1 -0.10 -0.04 0.08 -0.02 -0.02 0.02 0.01 0.00 -0.00 5 1 -0.10 -0.04 -0.08 -0.02 -0.02 -0.02 0.01 0.00 0.00 6 8 0.01 -0.03 -0.00 0.02 0.00 0.00 0.02 0.02 0.00 7 6 0.02 0.12 0.00 -0.14 0.03 0.00 -0.25 -0.08 -0.00 8 6 0.05 -0.05 -0.00 0.09 -0.01 -0.00 0.13 -0.00 0.00 9 6 -0.05 -0.06 -0.00 -0.05 -0.09 0.00 -0.16 -0.12 0.00 10 6 0.01 0.11 -0.00 -0.01 0.08 0.00 0.31 0.05 0.00 11 6 0.08 -0.09 0.00 -0.03 0.05 -0.00 -0.15 -0.01 -0.00 12 6 -0.07 -0.05 -0.00 0.06 -0.03 -0.00 0.16 0.16 0.00 13 1 0.07 0.30 0.00 0.09 0.03 0.00 -0.05 -0.34 0.00 14 1 -0.20 0.33 -0.00 0.09 -0.12 -0.00 -0.06 -0.15 0.00 15 7 -0.03 0.02 -0.00 0.09 -0.16 0.00 -0.09 0.07 0.00 16 6 0.02 -0.04 0.00 -0.07 0.10 -0.00 0.05 -0.04 -0.00 17 6 0.00 0.01 -0.00 -0.01 -0.01 0.00 -0.00 0.00 0.00 18 1 0.02 0.04 0.00 -0.06 -0.10 0.00 0.03 0.06 0.00 19 1 -0.04 -0.01 -0.03 0.10 0.02 0.08 -0.04 -0.00 -0.03 20 1 -0.04 -0.01 0.03 0.10 0.02 -0.08 -0.04 -0.00 0.03 21 8 -0.01 0.00 0.00 0.02 -0.01 0.00 -0.01 0.00 0.00 22 1 0.12 -0.28 -0.00 -0.35 0.72 -0.00 0.27 -0.62 -0.00 23 1 0.06 0.22 -0.00 0.12 0.29 -0.00 -0.04 0.18 -0.00 24 1 -0.14 0.22 0.00 0.00 0.13 0.00 0.05 0.14 0.00 25 1 -0.37 -0.06 0.28 -0.15 0.01 0.09 0.03 0.01 -0.04 26 1 -0.37 -0.06 -0.28 -0.15 0.01 -0.09 0.03 0.01 0.04 58 59 60 A' A' A' Frequencies -- 1680.3276 1792.4760 3007.7171 Red. masses -- 5.8099 8.3222 1.0552 Frc consts -- 9.6651 15.7541 5.6244 IR Inten -- 2.0394 225.3790 36.4905 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.00 -0.00 0.00 -0.00 -0.06 -0.03 0.00 2 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 3 1 -0.00 -0.02 0.00 -0.00 -0.00 -0.00 -0.05 0.02 0.00 4 1 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.01 -0.00 -0.01 5 1 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.01 -0.00 0.01 6 8 -0.01 0.02 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 7 6 0.08 -0.20 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 8 6 -0.14 0.29 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 9 6 -0.01 -0.27 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 10 6 -0.10 0.19 0.00 0.01 0.03 -0.00 -0.00 -0.00 -0.00 11 6 0.14 -0.28 -0.00 0.00 -0.02 0.00 0.00 0.00 0.00 12 6 0.01 0.25 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 13 1 -0.20 -0.23 -0.00 -0.01 -0.01 0.00 -0.02 0.01 0.00 14 1 -0.24 0.30 0.00 -0.02 0.01 -0.00 0.00 0.00 -0.00 15 7 0.02 -0.05 0.00 -0.05 -0.05 -0.00 -0.00 0.00 0.00 16 6 -0.02 -0.00 -0.00 0.62 0.23 0.00 0.00 -0.00 0.00 17 6 -0.00 0.00 -0.00 -0.04 -0.03 0.00 0.00 0.00 -0.00 18 1 -0.01 -0.01 0.00 0.14 0.23 -0.00 0.00 -0.00 0.00 19 1 0.01 -0.01 0.00 -0.10 -0.12 -0.08 -0.00 -0.00 0.00 20 1 0.01 -0.01 -0.00 -0.10 -0.12 0.08 -0.00 -0.00 -0.00 21 8 0.01 0.00 0.00 -0.37 -0.13 -0.00 -0.00 -0.00 -0.00 22 1 -0.07 0.14 0.00 -0.28 0.41 -0.00 0.00 0.00 -0.00 23 1 0.25 0.25 0.00 -0.05 -0.12 -0.00 0.00 -0.00 -0.00 24 1 0.27 -0.28 -0.00 0.00 -0.02 0.00 -0.00 -0.00 0.00 25 1 0.09 -0.05 -0.05 0.01 -0.00 -0.01 0.35 0.18 0.58 26 1 0.09 -0.05 0.05 0.01 -0.00 0.01 0.35 0.18 -0.58 61 62 63 A" A' A' Frequencies -- 3043.2571 3052.5954 3062.4905 Red. masses -- 1.1087 1.0396 1.0352 Frc consts -- 6.0498 5.7075 5.7206 IR Inten -- 42.6809 7.6267 21.4869 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.10 0.00 0.00 0.00 -0.00 -0.00 -0.00 2 6 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.05 -0.00 3 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.53 -0.31 -0.00 4 1 -0.05 -0.02 -0.07 -0.00 -0.00 -0.00 -0.29 -0.13 -0.45 5 1 0.05 0.02 -0.07 -0.00 -0.00 0.00 -0.29 -0.13 0.45 6 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 7 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 8 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 9 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 12 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 13 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 7 -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 6 0.00 0.00 0.00 0.03 0.04 0.00 -0.00 -0.00 0.00 18 1 0.00 -0.00 0.00 0.29 -0.17 -0.00 -0.00 0.00 0.00 19 1 0.00 0.00 -0.00 -0.35 -0.15 0.55 0.00 0.00 -0.00 20 1 -0.00 -0.00 -0.00 -0.35 -0.15 -0.55 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 22 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 23 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 24 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 25 1 0.36 0.20 0.56 -0.00 -0.00 -0.00 0.00 0.00 0.01 26 1 -0.36 -0.20 0.56 -0.00 -0.00 0.00 0.00 0.00 -0.01 64 65 66 A" A' A" Frequencies -- 3111.4191 3133.7507 3140.5689 Red. masses -- 1.1013 1.1024 1.1041 Frc consts -- 6.2819 6.3783 6.4159 IR Inten -- 13.6949 25.0694 27.8073 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 -0.01 2 6 0.00 -0.00 0.00 -0.09 0.01 -0.00 0.00 -0.00 -0.09 3 1 -0.00 0.00 0.00 0.67 -0.40 -0.00 -0.00 0.00 -0.02 4 1 -0.00 -0.00 -0.00 0.21 0.11 0.36 0.37 0.18 0.56 5 1 0.00 0.00 -0.00 0.21 0.11 -0.36 -0.37 -0.18 0.56 6 8 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 7 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 8 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 9 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 12 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 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 7 -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 6 0.00 0.00 -0.09 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 18 1 -0.00 0.00 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 1 -0.39 -0.17 0.56 0.00 0.00 -0.00 -0.00 -0.00 0.00 20 1 0.39 0.17 0.56 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 22 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 23 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 24 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 25 1 0.00 0.00 0.00 0.02 0.01 0.03 0.04 0.03 0.07 26 1 -0.00 -0.00 0.00 0.02 0.01 -0.03 -0.04 -0.03 0.07 67 68 69 A' A' A' Frequencies -- 3165.0984 3179.5393 3211.0927 Red. masses -- 1.0893 1.0994 1.0905 Frc consts -- 6.4292 6.5485 6.6252 IR Inten -- 23.4399 5.9922 6.3685 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 3 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 4 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 6 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 7 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.07 -0.05 0.00 9 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 10 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 11 6 -0.07 -0.05 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 12 6 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 13 1 -0.12 0.05 0.00 -0.00 0.00 0.00 -0.02 0.01 0.00 14 1 0.82 0.56 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 15 7 -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 6 0.00 -0.00 0.00 -0.08 0.03 -0.00 -0.00 0.00 0.00 18 1 -0.01 0.00 0.00 0.80 -0.50 -0.00 0.00 -0.00 -0.00 19 1 -0.00 -0.00 0.00 0.11 0.06 -0.18 -0.00 -0.00 -0.00 20 1 -0.00 -0.00 -0.00 0.11 0.06 0.18 -0.00 -0.00 0.00 21 8 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 22 1 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 23 1 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.09 0.04 -0.00 24 1 0.02 0.01 0.00 -0.00 -0.00 0.00 0.81 0.58 -0.00 25 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 26 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 70 71 72 A' A' A' Frequencies -- 3227.0000 3273.0929 3602.3081 Red. masses -- 1.0910 1.0921 1.0766 Frc consts -- 6.6936 6.8933 8.2310 IR Inten -- 12.8176 4.0390 13.1555 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 2 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 3 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 4 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 6 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 8 6 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 9 6 -0.00 0.00 0.00 -0.08 0.04 -0.00 0.00 0.00 0.00 10 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 11 6 -0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 -0.08 0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 13 1 0.90 -0.39 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 14 1 0.11 0.08 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 15 7 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.07 -0.03 0.00 16 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 17 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 18 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 19 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 20 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 21 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.89 0.45 -0.00 23 1 0.01 -0.00 0.00 0.90 -0.41 0.00 -0.00 0.00 0.00 24 1 0.02 0.01 0.00 0.07 0.05 0.00 0.00 -0.00 -0.00 25 1 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 26 1 0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 7 and mass 14.00307 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Molecular mass: 179.09463 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 544.142840 6091.074685 6601.202263 X -0.274286 0.961648 0.000000 Y 0.961648 0.274286 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15917 0.01422 0.01312 Rotational constants (GHZ): 3.31667 0.29629 0.27340 1 imaginary frequencies ignored. Zero-point vibrational energy 568633.2 (Joules/Mol) 135.90659 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 50.07 81.11 119.04 159.72 163.93 (Kelvin) 263.98 267.58 374.61 391.76 472.32 549.86 567.08 609.65 646.78 754.83 769.63 788.65 881.73 922.26 964.80 1031.58 1133.56 1160.54 1217.39 1235.33 1238.59 1312.52 1361.06 1393.04 1410.75 1458.21 1488.25 1522.46 1553.66 1651.63 1664.37 1721.39 1744.60 1804.29 1825.98 1886.38 1891.55 1935.32 1947.44 2034.32 2045.51 2088.12 2102.78 2160.40 2178.01 2179.61 2202.59 2229.28 2253.74 2262.53 2367.06 2417.62 2578.97 4327.43 4378.57 4392.00 4406.24 4476.64 4508.77 4518.58 4553.87 4574.65 4620.05 4642.93 4709.25 5182.92 Zero-point correction= 0.216581 (Hartree/Particle) Thermal correction to Energy= 0.228943 Thermal correction to Enthalpy= 0.229887 Thermal correction to Gibbs Free Energy= 0.176952 Sum of electronic and zero-point Energies= -593.888877 Sum of electronic and thermal Energies= -593.876515 Sum of electronic and thermal Enthalpies= -593.875571 Sum of electronic and thermal Free Energies= -593.928506 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 143.664 46.246 111.412 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.455 Rotational 0.889 2.981 31.459 Vibrational 141.886 40.284 38.498 Vibration 1 0.594 1.983 5.535 Vibration 2 0.596 1.975 4.580 Vibration 3 0.600 1.961 3.825 Vibration 4 0.607 1.940 3.251 Vibration 5 0.607 1.938 3.201 Vibration 6 0.631 1.862 2.293 Vibration 7 0.632 1.859 2.268 Vibration 8 0.668 1.745 1.659 Vibration 9 0.675 1.724 1.582 Vibration 10 0.712 1.619 1.269 Vibration 11 0.752 1.508 1.031 Vibration 12 0.761 1.483 0.984 Vibration 13 0.786 1.419 0.879 Vibration 14 0.808 1.362 0.797 Vibration 15 0.880 1.195 0.599 Vibration 16 0.890 1.173 0.576 Vibration 17 0.903 1.144 0.548 Vibration 18 0.972 1.005 0.428 Q Log10(Q) Ln(Q) Total Bot 0.405492D-81 -81.392018 -187.412047 Total V=0 0.169125D+19 18.228208 41.972001 Vib (Bot) 0.257066D-95 -95.589956 -220.104008 Vib (Bot) 1 0.594752D+01 0.774336 1.782974 Vib (Bot) 2 0.366473D+01 0.564042 1.298755 Vib (Bot) 3 0.248817D+01 0.395880 0.911546 Vib (Bot) 4 0.184459D+01 0.265899 0.612256 Vib (Bot) 5 0.179607D+01 0.254324 0.585602 Vib (Bot) 6 0.109336D+01 0.038762 0.089253 Vib (Bot) 7 0.107769D+01 0.032494 0.074821 Vib (Bot) 8 0.745848D+00 -0.127350 -0.293234 Vib (Bot) 9 0.708932D+00 -0.149395 -0.343995 Vib (Bot) 10 0.569770D+00 -0.244301 -0.562523 Vib (Bot) 11 0.472375D+00 -0.325713 -0.749982 Vib (Bot) 12 0.454144D+00 -0.342807 -0.789342 Vib (Bot) 13 0.413208D+00 -0.383831 -0.883804 Vib (Bot) 14 0.381617D+00 -0.418372 -0.963338 Vib (Bot) 15 0.306363D+00 -0.513764 -1.182984 Vib (Bot) 16 0.297603D+00 -0.526363 -1.211996 Vib (Bot) 17 0.286813D+00 -0.542402 -1.248926 Vib (Bot) 18 0.240432D+00 -0.619009 -1.425320 Vib (V=0) 0.107219D+05 4.030270 9.280040 Vib (V=0) 1 0.646850D+01 0.810803 1.866944 Vib (V=0) 2 0.419868D+01 0.623113 1.434771 Vib (V=0) 3 0.303791D+01 0.482575 1.111169 Vib (V=0) 4 0.241115D+01 0.382225 0.880105 Vib (V=0) 5 0.236437D+01 0.373715 0.860511 Vib (V=0) 6 0.170226D+01 0.231026 0.531957 Vib (V=0) 7 0.168803D+01 0.227380 0.523563 Vib (V=0) 8 0.139794D+01 0.145487 0.334997 Vib (V=0) 9 0.136752D+01 0.135933 0.312996 Vib (V=0) 10 0.125805D+01 0.099697 0.229562 Vib (V=0) 11 0.118785D+01 0.074762 0.172145 Vib (V=0) 12 0.117546D+01 0.070208 0.161660 Vib (V=0) 13 0.114865D+01 0.060186 0.138583 Vib (V=0) 14 0.112899D+01 0.052691 0.121326 Vib (V=0) 15 0.108639D+01 0.035987 0.082864 Vib (V=0) 16 0.108187D+01 0.034173 0.078687 Vib (V=0) 17 0.107642D+01 0.031982 0.073642 Vib (V=0) 18 0.105480D+01 0.023172 0.053355 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.942058D+08 7.974078 18.360992 Rotational 0.167441D+07 6.223861 14.330969 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006771 0.000000000 -0.000020863 2 6 0.000003985 -0.000000000 0.000015462 3 1 0.000010561 0.000000000 0.000007347 4 1 0.000002286 -0.000003692 -0.000003864 5 1 0.000002286 0.000003692 -0.000003864 6 8 -0.000046503 -0.000000000 0.000004435 7 6 0.000087411 0.000000000 -0.000067368 8 6 -0.000051424 -0.000000000 0.000026757 9 6 -0.000029599 -0.000000000 0.000016946 10 6 0.000080373 0.000000000 -0.000033734 11 6 -0.000057428 -0.000000000 -0.000093455 12 6 0.000011087 -0.000000000 0.000115838 13 1 -0.000000626 0.000000000 -0.000010401 14 1 0.000004096 -0.000000000 0.000013623 15 7 -0.000083554 -0.000000000 0.000023984 16 6 0.000043299 0.000000000 -0.000006593 17 6 0.000010303 -0.000000000 0.000019405 18 1 -0.000011668 -0.000000000 0.000003708 19 1 0.000003586 -0.000006170 -0.000000144 20 1 0.000003586 0.000006170 -0.000000144 21 8 -0.000013315 -0.000000000 0.000008819 22 1 0.000028770 0.000000000 -0.000009558 23 1 -0.000005117 0.000000000 -0.000024608 24 1 0.000018640 0.000000000 0.000011863 25 1 -0.000002132 -0.000000683 0.000003205 26 1 -0.000002132 0.000000683 0.000003205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115838 RMS 0.000029060 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000069132 RMS 0.000014976 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00036 0.00254 0.00261 0.00349 0.00581 Eigenvalues --- 0.01351 0.01436 0.01676 0.01880 0.01960 Eigenvalues --- 0.02191 0.02320 0.02491 0.02652 0.02769 Eigenvalues --- 0.03008 0.03891 0.04573 0.04670 0.05067 Eigenvalues --- 0.05871 0.05887 0.06417 0.10202 0.11022 Eigenvalues --- 0.11720 0.11887 0.12262 0.12471 0.12738 Eigenvalues --- 0.12926 0.13098 0.13391 0.13897 0.14071 Eigenvalues --- 0.16954 0.17145 0.18787 0.19212 0.20051 Eigenvalues --- 0.21622 0.22393 0.23194 0.24334 0.27474 Eigenvalues --- 0.29681 0.30680 0.31743 0.32090 0.33190 Eigenvalues --- 0.33655 0.34164 0.34199 0.34210 0.34642 Eigenvalues --- 0.34980 0.35458 0.35667 0.36321 0.36615 Eigenvalues --- 0.37224 0.37353 0.39441 0.41570 0.42274 Eigenvalues --- 0.45605 0.46410 0.47563 0.49674 0.53366 Eigenvalues --- 0.54411 0.82883 Eigenvalue 1 is -3.56D-04 should be greater than 0.000000 Eigenvector: D51 D52 D50 D48 D49 1 -0.43126 -0.43126 -0.40264 -0.39974 -0.39974 D47 D43 D45 D44 A39 1 -0.37113 -0.06265 -0.03906 -0.03048 -0.02625 Angle between quadratic step and forces= 28.51 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013162 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.80D-10 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87051 0.00002 0.00000 0.00005 0.00005 2.87056 R2 2.69245 0.00001 0.00000 0.00002 0.00002 2.69247 R3 2.07886 -0.00000 0.00000 -0.00001 -0.00001 2.07886 R4 2.07886 -0.00000 0.00000 -0.00001 -0.00001 2.07886 R5 2.06996 0.00001 0.00000 0.00003 0.00003 2.06999 R6 2.06828 -0.00001 0.00000 -0.00001 -0.00001 2.06826 R7 2.06828 -0.00001 0.00000 -0.00001 -0.00001 2.06826 R8 2.58395 -0.00000 0.00000 0.00005 0.00005 2.58400 R9 2.64846 0.00003 0.00000 0.00014 0.00014 2.64859 R10 2.64331 -0.00004 0.00000 -0.00018 -0.00018 2.64313 R11 2.62465 0.00002 0.00000 -0.00004 -0.00004 2.62461 R12 2.05166 -0.00000 0.00000 -0.00002 -0.00002 2.05164 R13 2.65697 0.00003 0.00000 0.00015 0.00015 2.65712 R14 2.04236 0.00001 0.00000 0.00003 0.00003 2.04239 R15 2.64311 -0.00003 0.00000 -0.00015 -0.00015 2.64296 R16 2.67334 -0.00003 0.00000 -0.00005 -0.00005 2.67329 R17 2.63742 0.00007 0.00000 0.00024 0.00024 2.63766 R18 2.05746 -0.00001 0.00000 -0.00002 -0.00002 2.05744 R19 2.04804 -0.00000 0.00000 -0.00002 -0.00002 2.04803 R20 2.60305 -0.00004 0.00000 -0.00011 -0.00011 2.60294 R21 1.91109 0.00003 0.00000 0.00007 0.00007 1.91116 R22 2.88251 -0.00002 0.00000 -0.00008 -0.00008 2.88243 R23 2.31109 0.00002 0.00000 0.00004 0.00004 2.31113 R24 2.06050 0.00001 0.00000 0.00003 0.00003 2.06052 R25 2.07249 -0.00000 0.00000 -0.00001 -0.00001 2.07249 R26 2.07249 -0.00000 0.00000 -0.00001 -0.00001 2.07249 A1 1.87752 0.00003 0.00000 0.00013 0.00013 1.87766 A2 1.93450 -0.00001 0.00000 -0.00005 -0.00005 1.93445 A3 1.93450 -0.00001 0.00000 -0.00005 -0.00005 1.93445 A4 1.91862 -0.00001 0.00000 -0.00003 -0.00003 1.91860 A5 1.91862 -0.00001 0.00000 -0.00003 -0.00003 1.91860 A6 1.88042 0.00001 0.00000 0.00003 0.00003 1.88044 A7 1.92268 0.00001 0.00000 0.00001 0.00001 1.92269 A8 1.93014 -0.00000 0.00000 -0.00001 -0.00001 1.93013 A9 1.93014 -0.00000 0.00000 -0.00001 -0.00001 1.93013 A10 1.89456 -0.00000 0.00000 0.00000 0.00000 1.89456 A11 1.89456 -0.00000 0.00000 0.00000 0.00000 1.89456 A12 1.89081 0.00000 0.00000 0.00001 0.00001 1.89081 A13 2.07025 -0.00004 0.00000 -0.00020 -0.00020 2.07005 A14 2.02569 -0.00004 0.00000 -0.00027 -0.00027 2.02542 A15 2.18023 0.00001 0.00000 0.00011 0.00011 2.18034 A16 2.07727 0.00003 0.00000 0.00016 0.00016 2.07743 A17 2.11791 -0.00002 0.00000 -0.00008 -0.00008 2.11783 A18 2.06586 -0.00001 0.00000 -0.00020 -0.00020 2.06566 A19 2.09942 0.00003 0.00000 0.00028 0.00028 2.09970 A20 2.09075 -0.00001 0.00000 -0.00006 -0.00006 2.09070 A21 2.10819 0.00003 0.00000 0.00027 0.00027 2.10846 A22 2.08424 -0.00002 0.00000 -0.00021 -0.00021 2.08403 A23 2.07315 0.00002 0.00000 0.00010 0.00010 2.07325 A24 2.15463 -0.00004 0.00000 -0.00020 -0.00020 2.15443 A25 2.05541 0.00002 0.00000 0.00010 0.00010 2.05551 A26 2.11860 -0.00001 0.00000 -0.00003 -0.00003 2.11857 A27 2.09025 0.00002 0.00000 0.00015 0.00015 2.09039 A28 2.07434 -0.00001 0.00000 -0.00012 -0.00012 2.07422 A29 2.08869 -0.00001 0.00000 -0.00010 -0.00010 2.08860 A30 2.11661 0.00002 0.00000 0.00018 0.00018 2.11678 A31 2.07788 -0.00000 0.00000 -0.00008 -0.00008 2.07780 A32 2.25533 0.00000 0.00000 0.00010 0.00010 2.25543 A33 2.00229 -0.00001 0.00000 -0.00011 -0.00011 2.00218 A34 2.02557 0.00001 0.00000 0.00001 0.00001 2.02558 A35 1.98069 -0.00001 0.00000 -0.00001 -0.00001 1.98068 A36 2.16692 0.00000 0.00000 0.00003 0.00003 2.16695 A37 2.13558 0.00000 0.00000 -0.00002 -0.00002 2.13556 A38 1.89103 -0.00001 0.00000 -0.00005 -0.00005 1.89098 A39 1.94210 0.00000 0.00000 0.00002 0.00002 1.94212 A40 1.94210 0.00000 0.00000 0.00002 0.00002 1.94212 A41 1.90262 0.00001 0.00000 0.00004 0.00004 1.90266 A42 1.90262 0.00001 0.00000 0.00004 0.00004 1.90266 A43 1.88279 -0.00001 0.00000 -0.00007 -0.00007 1.88271 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.04725 0.00000 0.00000 0.00000 0.00000 -1.04724 D3 1.04725 -0.00000 0.00000 -0.00000 -0.00000 1.04724 D4 1.04358 -0.00000 0.00000 -0.00002 -0.00002 1.04356 D5 3.13793 -0.00000 0.00000 -0.00002 -0.00002 3.13791 D6 -1.05076 -0.00000 0.00000 -0.00002 -0.00002 -1.05078 D7 -1.04358 0.00000 0.00000 0.00002 0.00002 -1.04356 D8 1.05076 0.00000 0.00000 0.00002 0.00002 1.05078 D9 -3.13793 0.00000 0.00000 0.00002 0.00002 -3.13791 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.03357 0.00000 0.00000 0.00000 0.00000 -1.03357 D12 1.03357 -0.00000 0.00000 -0.00000 -0.00000 1.03357 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D18 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D27 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D28 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D31 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D34 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D35 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D39 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D40 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D41 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D44 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D45 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D46 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D47 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D48 -1.05014 0.00000 0.00000 0.00003 0.00003 -1.05011 D49 1.05014 -0.00000 0.00000 -0.00003 -0.00003 1.05011 D50 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D51 2.09145 0.00000 0.00000 0.00003 0.00003 2.09148 D52 -2.09145 -0.00000 0.00000 -0.00003 -0.00003 -2.09148 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000660 0.001800 YES RMS Displacement 0.000132 0.001200 YES Predicted change in Energy=-6.453408D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.519 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4248 -DE/DX = 0.0 ! ! R3 R(1,25) 1.1001 -DE/DX = 0.0 ! ! R4 R(1,26) 1.1001 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0954 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0945 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0945 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3674 -DE/DX = 0.0 ! ! R9 R(7,8) 1.4015 -DE/DX = 0.0 ! ! R10 R(7,12) 1.3988 -DE/DX = 0.0 ! ! R11 R(8,9) 1.3889 -DE/DX = 0.0 ! ! R12 R(8,24) 1.0857 -DE/DX = 0.0 ! ! R13 R(9,10) 1.406 -DE/DX = 0.0 ! ! R14 R(9,23) 1.0808 -DE/DX = 0.0 ! ! R15 R(10,11) 1.3987 -DE/DX = 0.0 ! ! R16 R(10,15) 1.4147 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3957 -DE/DX = 0.0001 ! ! R18 R(11,14) 1.0888 -DE/DX = 0.0 ! ! R19 R(12,13) 1.0838 -DE/DX = 0.0 ! ! R20 R(15,16) 1.3775 -DE/DX = 0.0 ! ! R21 R(15,22) 1.0113 -DE/DX = 0.0 ! ! R22 R(16,17) 1.5254 -DE/DX = 0.0 ! ! R23 R(16,21) 1.223 -DE/DX = 0.0 ! ! R24 R(17,18) 1.0904 -DE/DX = 0.0 ! ! R25 R(17,19) 1.0967 -DE/DX = 0.0 ! ! R26 R(17,20) 1.0967 -DE/DX = 0.0 ! ! A1 A(2,1,6) 107.5742 -DE/DX = 0.0 ! ! A2 A(2,1,25) 110.8387 -DE/DX = 0.0 ! ! A3 A(2,1,26) 110.8387 -DE/DX = 0.0 ! ! A4 A(6,1,25) 109.9291 -DE/DX = 0.0 ! ! A5 A(6,1,26) 109.9291 -DE/DX = 0.0 ! ! A6 A(25,1,26) 107.7399 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.1616 -DE/DX = 0.0 ! ! A8 A(1,2,4) 110.5889 -DE/DX = 0.0 ! ! A9 A(1,2,5) 110.5889 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.5504 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.5504 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.3352 -DE/DX = 0.0 ! ! A13 A(1,6,7) 118.6167 -DE/DX = 0.0 ! ! A14 A(6,7,8) 116.0634 -DE/DX = 0.0 ! ! A15 A(6,7,12) 124.9178 -DE/DX = 0.0 ! ! A16 A(8,7,12) 119.0187 -DE/DX = 0.0 ! ! A17 A(7,8,9) 121.3471 -DE/DX = 0.0 ! ! A18 A(7,8,24) 118.3651 -DE/DX = 0.0 ! ! A19 A(9,8,24) 120.2878 -DE/DX = 0.0 ! ! A20 A(8,9,10) 119.7914 -DE/DX = 0.0 ! ! A21 A(8,9,23) 120.7903 -DE/DX = 0.0 ! ! A22 A(10,9,23) 119.4183 -DE/DX = 0.0 ! ! A23 A(9,10,11) 118.7828 -DE/DX = 0.0 ! ! A24 A(9,10,15) 123.4511 -DE/DX = 0.0 ! ! A25 A(11,10,15) 117.7661 -DE/DX = 0.0 ! ! A26 A(10,11,12) 121.3866 -DE/DX = 0.0 ! ! A27 A(10,11,14) 119.7623 -DE/DX = 0.0 ! ! A28 A(12,11,14) 118.8511 -DE/DX = 0.0 ! ! A29 A(7,12,11) 119.6733 -DE/DX = 0.0 ! ! A30 A(7,12,13) 121.2728 -DE/DX = 0.0 ! ! A31 A(11,12,13) 119.0539 -DE/DX = 0.0 ! ! A32 A(10,15,16) 129.2206 -DE/DX = 0.0 ! ! A33 A(10,15,22) 114.723 -DE/DX = 0.0 ! ! A34 A(16,15,22) 116.0564 -DE/DX = 0.0 ! ! A35 A(15,16,17) 113.4849 -DE/DX = 0.0 ! ! A36 A(15,16,21) 124.1554 -DE/DX = 0.0 ! ! A37 A(17,16,21) 122.3597 -DE/DX = 0.0 ! ! A38 A(16,17,18) 108.348 -DE/DX = 0.0 ! ! A39 A(16,17,19) 111.2739 -DE/DX = 0.0 ! ! A40 A(16,17,20) 111.2739 -DE/DX = 0.0 ! ! A41 A(18,17,19) 109.0124 -DE/DX = 0.0 ! ! A42 A(18,17,20) 109.0124 -DE/DX = 0.0 ! ! A43 A(19,17,20) 107.8756 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.0028 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 60.0028 -DE/DX = 0.0 ! ! D4 D(25,1,2,3) 59.7929 -DE/DX = 0.0 ! ! D5 D(25,1,2,4) 179.7901 -DE/DX = 0.0 ! ! D6 D(25,1,2,5) -60.2043 -DE/DX = 0.0 ! ! D7 D(26,1,2,3) -59.7929 -DE/DX = 0.0 ! ! D8 D(26,1,2,4) 60.2043 -DE/DX = 0.0 ! ! D9 D(26,1,2,5) -179.7901 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D11 D(25,1,6,7) -59.219 -DE/DX = 0.0 ! ! D12 D(26,1,6,7) 59.219 -DE/DX = 0.0 ! ! D13 D(1,6,7,8) 180.0 -DE/DX = 0.0 ! ! D14 D(1,6,7,12) 0.0 -DE/DX = 0.0 ! ! D15 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D16 D(6,7,8,24) 0.0 -DE/DX = 0.0 ! ! D17 D(12,7,8,9) 0.0 -DE/DX = 0.0 ! ! D18 D(12,7,8,24) 180.0 -DE/DX = 0.0 ! ! D19 D(6,7,12,11) 180.0 -DE/DX = 0.0 ! ! D20 D(6,7,12,13) 0.0 -DE/DX = 0.0 ! ! D21 D(8,7,12,11) 0.0 -DE/DX = 0.0 ! ! D22 D(8,7,12,13) 180.0 -DE/DX = 0.0 ! ! D23 D(7,8,9,10) 0.0 -DE/DX = 0.0 ! ! D24 D(7,8,9,23) 180.0 -DE/DX = 0.0 ! ! D25 D(24,8,9,10) 180.0 -DE/DX = 0.0 ! ! D26 D(24,8,9,23) 0.0 -DE/DX = 0.0 ! ! D27 D(8,9,10,11) 0.0 -DE/DX = 0.0 ! ! D28 D(8,9,10,15) 180.0 -DE/DX = 0.0 ! ! D29 D(23,9,10,11) 180.0 -DE/DX = 0.0 ! ! D30 D(23,9,10,15) 0.0 -DE/DX = 0.0 ! ! D31 D(9,10,11,12) 0.0 -DE/DX = 0.0 ! ! D32 D(9,10,11,14) 180.0 -DE/DX = 0.0 ! ! D33 D(15,10,11,12) 180.0 -DE/DX = 0.0 ! ! D34 D(15,10,11,14) 0.0 -DE/DX = 0.0 ! ! D35 D(9,10,15,16) 0.0 -DE/DX = 0.0 ! ! D36 D(9,10,15,22) 180.0 -DE/DX = 0.0 ! ! D37 D(11,10,15,16) 180.0 -DE/DX = 0.0 ! ! D38 D(11,10,15,22) 0.0 -DE/DX = 0.0 ! ! D39 D(10,11,12,7) 0.0 -DE/DX = 0.0 ! ! D40 D(10,11,12,13) 180.0 -DE/DX = 0.0 ! ! D41 D(14,11,12,7) 180.0 -DE/DX = 0.0 ! ! D42 D(14,11,12,13) 0.0 -DE/DX = 0.0 ! ! D43 D(10,15,16,17) 180.0 -DE/DX = 0.0 ! ! D44 D(10,15,16,21) 0.0 -DE/DX = 0.0 ! ! D45 D(22,15,16,17) 0.0 -DE/DX = 0.0 ! ! D46 D(22,15,16,21) 180.0 -DE/DX = 0.0 ! ! D47 D(15,16,17,18) 180.0 -DE/DX = 0.0 ! ! D48 D(15,16,17,19) -60.1686 -DE/DX = 0.0 ! ! D49 D(15,16,17,20) 60.1686 -DE/DX = 0.0 ! ! D50 D(21,16,17,18) 0.0 -DE/DX = 0.0 ! ! D51 D(21,16,17,19) 119.8314 -DE/DX = 0.0 ! ! D52 D(21,16,17,20) -119.8314 -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 0.174582D+01 0.443742D+01 0.148016D+02 x 0.168502D+01 0.428288D+01 0.142862D+02 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.456721D+00 -0.116087D+01 -0.387224D+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 0.122146D+03 0.181001D+02 0.201391D+02 aniso 0.114156D+03 0.169161D+02 0.188217D+02 xx 0.131363D+03 0.194660D+02 0.216588D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.598993D+02 0.887617D+01 0.987607D+01 zx 0.309520D+02 0.458662D+01 0.510330D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.175175D+03 0.259582D+02 0.288824D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.35142250 0.00000000 0.05160858 6 2.41942110 -0.00000000 -0.69824378 1 3.61569570 -0.00000000 0.99103769 1 2.86863073 -1.67682067 -1.82263487 1 2.86863073 1.67682067 -1.82263487 8 -1.80666121 0.00000000 -2.21368217 6 -4.38399368 0.00000000 -2.02892409 6 -5.71477032 0.00000000 -4.31876256 6 -8.33886142 0.00000000 -4.37297042 6 -9.70629985 0.00000000 -2.09490109 6 -8.37507183 0.00000000 0.18849046 6 -5.73817713 0.00000000 0.24115769 1 -4.77953069 0.00000000 2.05098629 1 -9.40365507 0.00000000 1.97038659 7 -12.37714457 0.00000000 -1.97939796 6 -14.10866628 0.00000000 -3.92302851 6 -16.84678182 0.00000000 -3.02214936 1 -18.07414537 0.00000001 -4.67721233 1 -17.26081820 -1.67535883 -1.87455500 1 -17.26081820 1.67535884 -1.87455500 8 -13.54378141 0.00000000 -6.16402345 1 -13.10067418 0.00000000 -0.21056436 1 -9.34788375 0.00000000 -6.14867277 1 -4.64366054 0.00000000 -6.06862804 1 -0.80992531 1.67905763 1.18836474 1 -0.80992531 -1.67905763 1.18836474 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.174582D+01 0.443742D+01 0.148016D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.174582D+01 0.443742D+01 0.148016D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.122146D+03 0.181001D+02 0.201391D+02 aniso 0.114156D+03 0.169161D+02 0.188217D+02 xx 0.187807D+03 0.278301D+02 0.309651D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.598993D+02 0.887617D+01 0.987607D+01 zx 0.156530D+02 0.231953D+01 0.258083D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.118731D+03 0.175941D+02 0.195760D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-31G(d)\C10H13N1O2\BESSELMAN\24-Dec- 2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq\\C10H13O2N phenacetin isomer 1\\0,1\C,-0.0222910102,0.,-0.18663 29302\C,-0.0216884619,-0.0000000004,1.3323777461\H,1.0067179158,0.,1.7 095130913\H,-0.5337816911,0.8873352843,1.7174684258\H,-0.5337816903,-0 .8873352857,1.7174684254\O,-1.3807433379,-0.0000000006,-0.6162925096\C ,-1.6431775526,-0.0000000003,-1.9582375962\C,-2.9969373848,-0.00000000 09,-2.3209300903\C,-3.3878961368,-0.0000000007,-3.653675245\C,-2.41368 10928,0.,-4.6674616882\C,-1.0631515273,0.0000000005,-4.3036461556\C,-0 .6712071497,0.0000000004,-2.9641483043\H,0.3858718347,0.0000000008,-2. 7250693124\H,-0.2954457887,0.000000001,-5.0756740525\N,-2.7244327264,0 .0000000001,-6.0475805061\C,-3.9568456039,-0.0000000003,-6.6628808868\ C,-3.8757807184,0.0000000001,-8.1860835127\H,-4.8910139326,-0.00000000 02,-8.5838346016\H,-3.3469671754,0.8865617164,-8.55642172\H,-3.3469671 746,-0.8865617155,-8.5564217204\O,-5.0232283519,-0.0000000009,-6.06412 96294\H,-1.9211678402,0.0000000007,-6.6619944959\H,-4.4345191093,-0.00 00000012,-3.9232079719\H,-3.7423962631,-0.0000000014,-1.5316160777\H,0 .4948311276,-0.8885190333,-0.5781818695\H,0.4948311268,0.8885190339,-0 .578181869\\Version=ES64L-G16RevC.01\State=1-A'\HF=-594.1054578\RMSD=2 .630e-09\RMSF=2.906e-05\ZeroPoint=0.2165809\Thermal=0.2289428\ETot=-59 3.876515\HTot=-593.8755708\GTot=-593.9285062\Dipole=1.6850165,0.,-0.45 67206\DipoleDeriv=0.9096927,0.,0.7747537,0.,0.4062004,0.,0.2558416,0., 0.6651672,0.0856904,0.,-0.0628582,0.,0.0969072,0.,-0.0235667,0.,-0.013 4752,-0.1250425,0.,-0.0953684,0.,0.0703048,0.,-0.0583529,0.,-0.0253594 ,0.0350434,0.0756487,0.0692029,0.0684884,-0.0621085,-0.0615191,0.01334 03,-0.0331292,0.0081876,0.0350434,-0.0756487,0.0692029,-0.0684884,-0.0 621085,0.0615191,0.0133403,0.0331292,0.0081876,-0.8519661,0.,-0.779861 3,0.,-0.2809815,0.,-0.8398735,0.,-1.925638,0.0918543,0.,0.3239351,0.,0 .1430993,0.,0.7250539,0.,1.6372126,-0.0039501,0.,-0.3547117,0.,-0.1452 084,0.,-0.0642605,0.,-0.1531526,0.0259324,0.,0.06669,0.,-0.1150731,0., -0.1462472,0.,-0.0599978,-0.0457905,0.,0.2841151,0.,0.1114699,0.,0.515 8935,0.,1.0483458,0.0861336,0.,-0.2282935,0.,-0.1511429,0.,0.0466828,0 .,-0.0298856,0.0758369,0.,0.2217556,0.,-0.1691437,0.,-0.2653325,0.,-0. 292627,-0.0817766,0.,-0.0755073,0.,0.1220595,0.,-0.044689,0.,0.0673974 ,-0.0031344,0.,0.0947132,0.,0.1106895,0.,0.0942845,0.,-0.0850067,-0.95 05655,0.,-0.9201055,0.,-0.357612,0.,-0.7636725,0.,-1.3870024,1.8852087 ,0.,1.0503224,0.,0.2331199,0.,0.196253,0.,1.3635844,0.0388878,0.,0.020 1703,0.,0.0900642,0.,-0.0301768,0.,-0.3527584,-0.0451884,0.,-0.0722922 ,0.,0.0810806,0.,-0.0291905,0.,0.0234593,0.0216889,-0.0897795,0.029334 6,-0.0698591,-0.0375603,0.0502093,-0.0114076,0.0178384,-0.0106312,0.02 16889,0.0897795,0.0293346,0.0698591,-0.0375603,-0.0502093,-0.0114076,- 0.0178384,-0.0106312,-1.2039573,0.,-0.3624335,0.,-0.3409717,0.,0.25189 96,0.,-0.6382672,0.1057952,0.,0.0359505,0.,0.2727552,0.,-0.0082658,0., 0.1192158,0.0453612,0.,0.0077499,0.,0.1248504,0.,0.0052133,0.,0.159619 ,0.02113,0.,0.0725322,0.,0.1165727,0.,0.0686192,0.,-0.0210806,-0.08680 82,0.0538232,-0.0991657,0.0869213,-0.1098513,-0.0428279,0.0550107,-0.0 814651,-0.0474319,-0.0868082,-0.0538232,-0.0991657,-0.0869213,-0.10985 13,0.0428279,0.0550107,0.0814651,-0.0474319\Polar=131.362772,0.,59.899 3354,30.9520182,0.,175.174518\Quadrupole=-4.889458,-4.6736086,9.563066 6,0.,-0.9954959,0.\PG=CS [SG(C10H7N1O2),X(H6)]\NImag=1\\0.48024211,0., 0.60240563,-0.05176655,0.,0.53532273,-0.07640963,0.,0.02193400,0.59287 804,0.,-0.08637028,0.,0.,0.58706658,0.00792690,0.,-0.21010838,0.000078 32,0.,0.49466743,0.00032703,0.,0.00204843,-0.28435424,0.,-0.08558519,0 .30766917,0.,-0.00232073,0.,0.,-0.04892849,0.,0.,0.04722793,-0.0325244 6,0.,-0.00502570,-0.08296512,0.,-0.08122182,0.09392897,0.,0.08588236,- 0.00139008,-0.00004392,-0.00050579,-0.10871458,0.10151422,0.04395098,- 0.01295302,0.02543545,0.01160404,0.11264912,-0.00067832,0.00114190,0.0 0043743,0.10176936,-0.22917414,-0.07444861,-0.00104383,0.00135536,0.00 160331,-0.11247151,0.24425221,0.01843215,-0.03134139,-0.01404076,0.041 81024,-0.07246539,-0.07999759,-0.00463976,0.01098741,0.00410814,-0.048 46732,0.08141454,0.08777389,-0.00139008,0.00004392,-0.00050579,-0.1087 1458,-0.10151422,0.04395098,-0.01295302,-0.02543545,0.01160404,0.00843 082,0.01342747,-0.00669035,0.11264912,0.00067832,0.00114190,-0.0004374 3,-0.10176936,-0.22917414,0.07444861,0.00104383,0.00135536,-0.00160331 ,-0.01342747,-0.02045928,0.00914572,0.11247151,0.24425221,0.01843215,0 .03134139,-0.01404076,0.04181024,0.07246539,-0.07999759,-0.00463976,-0 .01098741,0.00410814,-0.00669035,-0.00914572,0.00401147,-0.04846732,-0 .08141454,0.08777389,-0.20699029,0.,-0.00114246,-0.01252593,0.,-0.0115 5565,0.00099959,0.,-0.00090217,0.00132860,-0.00055180,0.00071408,0.001 32860,0.00055180,0.00071408,0.40936791,0.,-0.06424137,0.,0.,0.00256126 ,0.,0.,0.00079745,0.,-0.00065109,0.00027296,0.00106125,0.00065109,0.00 027296,-0.00106125,0.,0.06853932,-0.03079085,0.,-0.08879754,-0.0513568 5,0.,-0.01832508,-0.00065745,0.,-0.01019581,0.00042132,-0.00004783,0.0 0343949,0.00042132,0.00004783,0.00343949,0.11279112,0.,0.46456555,-0.0 1344880,0.,-0.04390936,-0.00570719,0.,-0.00048077,0.00070651,0.,-0.001 56829,-0.00011341,-0.00030586,-0.00017209,-0.00011341,0.00030586,-0.00 017209,-0.11119781,0.,-0.00855817,0.70579062,0.,-0.00635220,0.,0.,0.00 006907,0.,0.,0.00067034,0.,-0.00007955,0.00007754,0.00022739,0.0000795 5,0.00007754,-0.00022739,0.,-0.03982901,0.,0.,0.15039099,-0.02682506,0 .,-0.02727525,0.00099570,0.,0.00028613,0.00083398,0.,0.00123065,-0.000 53918,0.00000285,-0.00039140,-0.00053918,-0.00000285,-0.00039140,-0.04 579268,0.,-0.28522885,-0.00508754,0.,0.68004763,0.00427989,0.,0.003283 74,-0.00031488,0.,0.00018570,-0.00006680,0.,-0.00003555,0.00011855,0.0 0006979,0.00016257,0.00011855,-0.00006979,0.00016257,-0.01321226,0.,-0 .02398884,-0.31009410,0.,-0.06633091,0.69599028,0.,0.00231054,0.,0.,0. 00019216,0.,0.,0.00000768,0.,0.00002635,0.00000684,0.00001096,-0.00002 635,0.00000683,-0.00001096,0.,0.00582011,0.,0.,-0.06517903,0.,0.,0.122 57249,0.00459020,0.,-0.00329813,-0.00248049,0.,0.00001941,0.00001150,0 .,-0.00084635,0.00013442,-0.00006041,0.00013197,0.00013442,0.00006041, 0.00013197,-0.05889560,0.,-0.02991990,0.00398801,0.,-0.12518075,-0.021 57966,0.,0.74819419,-0.00064798,0.,-0.00160121,-0.00058605,0.,0.000013 21,0.00002911,0.,-0.00019972,0.00001877,-0.00003438,-0.00001931,0.0000 1877,0.00003438,-0.00001931,-0.00699937,0.,0.00205209,0.00710497,0.,-0 .03779807,-0.14913156,0.,-0.09537102,0.74624958,0.,0.00163816,0.,0.,-0 .00001027,0.,0.,-0.00004612,0.,0.00000399,-0.00000004,0.00000218,-0.00 000399,-0.00000004,-0.00000218,0.,0.00412959,0.,0.,0.00172421,0.,0.,-0 .05181763,0.,0.,0.12730398,-0.00004621,0.,-0.00041507,0.00046952,0.,-0 .00012782,0.00002315,0.,0.00010183,-0.00005925,-0.00001883,-0.00014972 ,-0.00005925,0.00001883,-0.00014972,0.00650237,0.,0.00394854,-0.087659 70,0.,0.00371593,-0.03432087,0.,-0.34534348,0.04382049,0.,0.69245625,- 0.00059577,0.,-0.00060545,0.00038354,0.,-0.00010183,0.00003144,0.,0.00 008580,-0.00006892,-0.00001683,-0.00011827,-0.00006892,0.00001683,-0.0 0011827,0.00572921,0.,0.00332242,-0.07215713,0.,0.01743792,0.05988940, 0.,0.05159611,-0.22806803,0.,0.05558489,0.69686362,0.,0.00046604,0.,0. ,-0.00002009,0.,0.,0.00000133,0.,0.00001310,-0.00000340,-0.00000885,-0 .00001310,-0.00000340,0.00000885,0.,-0.00101209,0.,0.,-0.00399146,0.,0 .,0.00272454,0.,0.,-0.06327425,0.,0.,0.14477204,-0.00180682,0.,-0.0003 5638,0.00024843,0.,0.00002001,0.00007695,0.,0.00014334,-0.00004036,0.0 0001912,0.00002129,-0.00004036,-0.00001912,0.00002129,0.00024345,0.,0. 00227080,0.01960051,0.,-0.00463226,0.00567408,0.,-0.05192063,0.1206021 3,0.,-0.20737123,-0.01309607,0.,0.67432640,-0.00098637,0.,-0.00083028, 0.00025401,0.,0.00010579,0.00000102,0.,0.00004362,0.00003985,-0.000017 75,-0.00007337,0.00003985,0.00001775,-0.00007337,-0.00899038,0.,0.0007 3083,0.06053375,0.,0.00819930,-0.03563365,0.,-0.02933832,-0.04461232,0 .,0.05309188,-0.31383596,0.,-0.07620149,0.69787096,0.,0.00021986,0.,0. ,0.00027009,0.,0.,-0.00005329,0.,0.00001546,-0.00001293,0.00004865,-0. 00001546,-0.00001293,-0.00004865,0.,0.00650884,0.,0.,0.00122920,0.,0., -0.00374141,0.,0.,0.00923159,0.,0.,-0.06339054,0.,0.,0.11943769,0.0006 7888,0.,0.00043583,-0.00051442,0.,-0.00005748,-0.00000354,0.,-0.000053 42,0.00003992,0.00005177,0.00015946,0.00003992,-0.00005177,0.00015946, -0.00277058,0.,-0.00001605,0.05675709,0.,-0.05001177,-0.02961488,0.,-0 .03008940,0.00748875,0.,0.04926928,-0.00386020,0.,-0.13193019,-0.01651 649,0.,0.72342541,0.00506722,0.,-0.00148152,-0.00103066,0.,-0.00008395 ,-0.00005385,0.,-0.00020650,-0.00009650,0.00006669,0.00021728,-0.00009 650,-0.00006669,0.00021728,0.01304497,0.,-0.00340762,-0.23784444,0.,0. 12426153,-0.04088971,0.,0.00838771,-0.00569509,0.,0.01238019,0.0007176 2,0.,-0.03607426,-0.14002998,0.,-0.09213584,0.73841770,0.,-0.00121826, 0.,0.,0.00049433,0.,0.,-0.00005361,0.,-0.00002042,-0.00002281,0.000101 05,0.00002042,-0.00002281,-0.00010105,0.,0.00721956,0.,0.,-0.06253282, 0.,0.,0.00833608,0.,0.,-0.00364612,0.,0.,0.00369923,0.,0.,-0.04906203, 0.,0.,0.11567840,0.00822073,0.,-0.00047411,0.00065094,0.,0.00015629,-0 .00019757,0.,-0.00009528,0.00001035,0.00008768,-0.00014716,0.00001035, -0.00008769,-0.00014716,0.02454473,0.,-0.04500413,0.05575771,0.,-0.214 37997,0.05141558,0.,0.04970141,0.01620515,0.,-0.05880912,-0.08551632,0 .,0.00427724,-0.03067446,0.,-0.32961572,0.02269914,0.,0.68457496,-0.00 105480,0.,-0.00134837,0.00091197,0.,-0.00003930,-0.00002969,0.,0.00012 807,0.00001268,-0.00002213,-0.00022055,0.00001268,0.00002213,-0.000220 55,0.00091038,0.,-0.00051494,-0.01752249,0.,-0.00880394,-0.00143966,0. ,0.00427717,0.00054604,0.,0.00062564,0.00225757,0.,-0.00085984,-0.0050 1893,0.,-0.00044139,-0.33122439,0.,-0.05802826,0.35146668,0.,0.0002300 3,0.,0.,-0.00056366,0.,0.,0.00004390,0.,-0.00000721,0.00000849,-0.0001 3018,0.00000721,0.00000849,0.00013018,0.,-0.00309848,0.,0.,0.00360475, 0.,0.,0.00486257,0.,0.,-0.00024019,0.,0.,0.00644373,0.,0.,0.00065326,0 .,0.,-0.03025370,0.,0.,0.02269238,0.00110813,0.,-0.00249794,0.00003500 ,0.,-0.00027635,0.00003728,0.,0.00005143,-0.00000790,0.00003634,0.0000 9259,-0.00000790,-0.00003634,0.00009259,-0.00225699,0.,0.00098242,0.02 206138,0.,0.01212249,0.00290198,0.,-0.00361197,0.00030666,0.,-0.001172 05,-0.00002962,0.,-0.00487459,-0.03126506,0.,-0.00311877,-0.05931159,0 .,-0.07238345,0.06737616,0.,0.07606945,-0.00005670,0.,0.00000883,-0.00 001201,0.,-0.00000943,0.00000392,0.,0.00000296,-0.00000425,0.00000160, 0.00000818,-0.00000425,-0.00000160,0.00000818,0.00048936,0.,-0.0002398 4,0.00057211,0.,-0.00250850,-0.00011468,0.,-0.00118438,-0.00542932,0., -0.00347096,-0.01631419,0.,0.02506422,-0.19732503,0.,0.13487156,0.0093 7948,0.,-0.00757657,0.00103010,0.,0.00023965,0.20752595,0.,-0.00007931 ,0.,0.,0.00002022,0.,0.,0.00000046,0.,-0.00000082,-0.00000130,-0.00000 089,0.00000082,-0.00000130,0.00000089,0.,0.00035013,0.,0.,0.00670535,0 .,0.,-0.00032197,0.,0.,0.00480340,0.,0.,0.00365996,0.,0.,-0.03154772,0 .,0.,0.00136176,0.,0.,-0.00387573,0.,0.,0.02263615,0.00083239,0.,0.000 37920,-0.00010909,0.,0.00002347,-0.00003276,0.,-0.00006243,0.00001952, 0.00000547,0.00000912,0.00001952,-0.00000547,0.00000912,0.00107298,0., -0.00187473,-0.00395185,0.,-0.00332604,-0.00076051,0.,-0.00026298,-0.0 0148476,0.,0.00068638,-0.00632247,0.,0.00551641,0.13519178,0.,-0.19390 608,0.02341880,0.,-0.01831669,-0.00015231,0.,0.00115118,-0.14637312,0. ,0.20700170,0.00268986,0.,0.00100786,-0.00019569,0.,0.00008565,-0.0001 0258,0.,-0.00016377,0.00007621,-0.00002563,-0.00003163,0.00007621,0.00 002563,-0.00003163,-0.00222892,0.,-0.00683040,0.00312812,0.,0.00305913 ,-0.00870864,0.,-0.00042696,0.01461080,0.,0.02927703,-0.13245807,0.,-0 .00895102,-0.01483150,0.,-0.05531580,-0.00474140,0.,0.00421306,-0.0007 3557,0.,-0.00194914,0.00190247,0.,-0.00131712,0.78954375,0.,-0.0003915 5,0.,0.,-0.00003475,0.,0.,0.00000635,0.,-0.00001058,0.00000656,0.00000 158,0.00001058,0.00000656,-0.00000158,0.,-0.00038221,0.,0.,-0.00081120 ,0.,0.,0.00587953,0.,0.,0.00235900,0.,0.,-0.03707506,0.,0.,0.00560827, 0.,0.,0.00515365,0.,0.,0.00082793,0.,0.,-0.00358208,0.,0.,0.05097667,0 .00418673,0.,0.00131383,-0.00037866,0.,0.00006957,-0.00014026,0.,-0.00 023980,0.00009622,-0.00001611,-0.00000274,0.00009622,0.00001611,-0.000 00274,-0.00368809,0.,-0.00950871,-0.00108689,0.,0.00415847,0.00230873, 0.,0.00302248,-0.00096895,0.,-0.03776737,-0.03552396,0.,-0.25361556,-0 .01975300,0.,-0.02791804,0.00351549,0.,0.00117715,-0.00030463,0.,-0.00 023186,0.00254038,0.,0.00217380,-0.04792748,0.,0.71491870,-0.00405613, 0.,-0.00157136,0.00033580,0.,-0.00011108,0.00014334,0.,0.00023967,-0.0 0010501,0.00003854,0.00002962,-0.00010501,-0.00003854,0.00002961,0.003 13620,0.,0.00969736,0.00004669,0.,-0.00656610,-0.00092631,0.,0.0016420 8,0.00408171,0.,0.00040228,0.00008323,0.,-0.03682250,0.00348636,0.,0.0 0852543,-0.00204536,0.,0.00190511,0.00052233,0.,0.00064893,-0.00089285 ,0.,-0.00024647,-0.24550825,0.,-0.04738581,0.88748674,0.,0.00000544,0. ,0.,-0.00001055,0.,0.,0.00000231,0.,0.00000090,-0.00000207,-0.00000689 ,-0.00000090,-0.00000207,0.00000689,0.,-0.00014854,0.,0.,0.00005222,0. ,0.,-0.00065436,0.,0.,0.00137642,0.,0.,-0.00363200,0.,0.,0.00006604,0. ,0.,0.00198090,0.,0.,0.00006534,0.,0.,-0.00083130,0.,0.,-0.04703825,0. ,0.,0.21195194,-0.00129515,0.,-0.00045520,0.00014243,0.,-0.00002084,0. 00007008,0.,0.00009830,-0.00004623,0.00000460,0.00000140,-0.00004623,- 0.00000460,0.00000140,0.00138674,0.,0.00236210,-0.00043646,0.,-0.00092 156,0.00042229,0.,-0.00092134,-0.00313565,0.,0.00351105,-0.03632087,0. ,-0.02371041,0.00458285,0.,-0.00301880,-0.00157968,0.,-0.00018901,0.00 009759,0.,-0.00032791,-0.00049809,0.,0.00035066,-0.08757177,0.,-0.1855 9194,-0.16660862,0.,0.66693209,0.00001292,0.,0.00001635,0.00000430,0., 0.00000350,-0.00000197,0.,-0.00000200,0.00000185,-0.00000104,-0.000003 93,0.00000185,0.00000104,-0.00000393,0.00001793,0.,-0.00006665,0.00008 650,0.,0.00013744,0.00050781,0.,-0.00021565,-0.00040229,0.,0.00013014, -0.00374141,0.,0.00148446,-0.00007155,0.,-0.00179115,-0.00051602,0.,0. 00028740,-0.00004757,0.,-0.00015494,0.00000806,0.,0.00007680,-0.000584 17,0.,-0.04010211,-0.08705489,0.,-0.00795576,0.61170687,0.,0.00006966, 0.,0.,0.00000374,0.,0.,-0.00000129,0.,0.00000154,-0.00000103,-0.000000 55,-0.00000154,-0.00000103,0.00000055,0.,0.00008765,0.,0.,-0.00003626, 0.,0.,-0.00052959,0.,0.,-0.00046256,0.,0.,0.00442119,0.,0.,0.00039263, 0.,0.,-0.00051828,0.,0.,-0.00008446,0.,0.,0.00018638,0.,0.,0.00905095, 0.,0.,-0.08644389,0.,0.,0.54013292,0.00032371,0.,0.00011548,-0.0000305 8,0.,0.00000606,-0.00001670,0.,-0.00002342,0.00001123,-0.00000143,-0.0 0000185,0.00001123,0.00000143,-0.00000185,-0.00032866,0.,-0.00065114,0 .00009925,0.,0.00039759,-0.00022835,0.,0.00009570,0.00049428,0.,-0.000 61544,-0.00027559,0.,0.00429529,-0.00017588,0.,-0.00074933,-0.00006193 ,0.,0.00000400,-0.00004078,0.,-0.00005146,0.00000848,0.,0.00004124,-0. 01018212,0.,-0.02774920,-0.01104888,0.,-0.17817067,0.01655374,0.,0.467 39575,0.00004762,0.,0.00002194,-0.00000423,0.,0.00000146,-0.00000260,0 .,-0.00000341,0.00000189,-0.00000065,-0.00000062,0.00000189,0.00000065 ,-0.00000062,-0.00004214,0.,-0.00010638,0.00001238,0.,0.00007823,0.000 01500,0.,-0.00002076,-0.00000429,0.,-0.00011514,0.00039145,0.,0.000664 26,-0.00006883,0.,-0.00002670,0.00002681,0.,-0.00000523,-0.00000480,0. ,-0.00000264,0.00002534,0.,-0.00000467,0.00031114,0.,-0.00030201,0.000 77160,0.,0.00262990,-0.29518477,0.,-0.09743220,0.31511057,0.,0.0000039 1,0.,0.,0.00000128,0.,0.,-0.00000005,0.,0.00000018,-0.00000028,-0.0000 0010,-0.00000018,-0.00000028,0.00000010,0.,-0.00000158,0.,0.,0.0000109 8,0.,0.,-0.00004535,0.,0.,-0.00003471,0.,0.,0.00089335,0.,0.,0.0000167 7,0.,0.,-0.00005808,0.,0.,-0.00000632,0.,0.,0.00001333,0.,0.,0.0012351 2,0.,0.,-0.00186793,0.,0.,-0.04899150,0.,0.,0.04766033,0.00008568,0.,0 .00003388,-0.00000667,0.,0.00000317,-0.00000352,0.,-0.00000592,0.00000 265,-0.00000092,-0.00000156,0.00000265,0.00000092,-0.00000156,-0.00006 704,0.,-0.00020095,-0.00000604,0.,0.00017143,0.00008378,0.,-0.00005562 ,-0.00014908,0.,0.00001007,-0.00131200,0.,0.00077257,0.00007452,0.,-0. 00056532,-0.00012125,0.,-0.00001251,-0.00002193,0.,-0.00005598,-0.0000 0468,0.,0.00003053,0.00128030,0.,-0.00879159,-0.03692899,0.,-0.0116250 6,-0.09047201,0.,-0.08354836,0.10254281,0.,0.09098567,0.00000617,-0.00 000387,-0.00000062,0.00000021,-0.00000070,-0.00000035,0.00000057,-0.00 000018,0.00000040,-0.00000091,0.00000057,0.00000100,-0.00000023,0.0000 0026,-0.00000004,0.00000246,0.00000646,-0.00001906,-0.00003492,-0.0000 0823,0.00001133,0.00002481,-0.00002880,0.00002040,-0.00004417,0.000046 71,0.00003916,0.00006740,0.00015944,0.00023691,0.00001984,-0.00003090, 0.00000444,0.00003283,0.00000921,-0.00002821,0.00000229,0.00000201,0.0 0000165,-0.00001119,0.00001053,0.00000201,-0.00008870,-0.00004959,-0.0 0112763,-0.00324796,0.00039640,0.00076728,-0.10908192,-0.10423446,0.03 980274,-0.01176608,-0.02563975,0.01134193,0.11434704,-0.00001351,-0.00 000428,-0.00000238,0.00000065,-0.00000003,0.00000040,0.00000097,-0.000 00012,0.00000090,-0.00000049,-0.00000028,-0.00000027,-0.00000002,0.000 00069,-0.00000096,0.00001691,0.00000195,0.00001088,-0.00000356,-0.0000 0436,-0.00001788,0.00005813,-0.00000728,-0.00000514,-0.00007117,0.0000 3551,-0.00005424,0.00040230,0.00008189,0.00023729,-0.00010334,-0.00000 645,0.00004003,0.00002494,0.00000649,0.00002778,0.00000153,0.00000031, 0.00000518,0.00002882,-0.00000008,-0.00000390,0.00010961,0.00084540,0. 00014886,0.00014072,0.00275298,-0.00143878,-0.10397277,-0.22052666,0.0 7140469,0.00096623,0.00131912,-0.00144541,0.11465955,0.23807420,0.0001 1567,-0.00000653,0.00003702,-0.00001184,-0.00000088,0.00000224,-0.0000 0428,0.00000056,-0.00000743,0.00000317,-0.00000029,-0.00000073,0.00000 284,-0.00000025,0.00000081,-0.00011048,-0.00002381,-0.00023900,-0.0000 2428,0.00001920,0.00018218,-0.00018013,0.00011072,0.00000562,0.0000289 1,0.00008121,0.00010329,-0.00041121,-0.00084627,-0.00045761,0.00021224 ,-0.00007724,0.00006708,0.00004090,0.00009133,-0.00019768,-0.00001123, 0.00001738,-0.00000730,-0.00003809,-0.00001124,0.00001821,-0.00095139, -0.00238868,0.00066272,0.01867820,0.02958444,-0.00643072,0.04047553,0. 07472339,-0.07674510,-0.00470668,-0.01130063,0.00431686,-0.04604140,-0 .07791739,0.08055525,0.00000617,0.00000387,-0.00000062,0.00000021,0.00 000070,-0.00000035,0.00000057,0.00000018,0.00000040,-0.00000023,-0.000 00026,-0.00000004,-0.00000091,-0.00000057,0.00000100,0.00000246,-0.000 00646,-0.00001906,-0.00003492,0.00000822,0.00001133,0.00002481,0.00002 880,0.00002040,-0.00004417,-0.00004671,0.00003916,0.00006740,-0.000159 44,0.00023691,0.00001984,0.00003090,0.00000444,0.00003283,-0.00000921, -0.00002821,0.00000229,-0.00000201,0.00000165,-0.00001119,-0.00001053, 0.00000201,-0.00008870,0.00004959,-0.00112763,-0.00324796,-0.00039640, 0.00076728,-0.10908192,0.10423446,0.03980274,-0.01176608,0.02563975,0. 01134193,0.00892153,-0.01399413,-0.00668029,0.11434704,0.00001351,-0.0 0000428,0.00000238,-0.00000065,-0.00000003,-0.00000040,-0.00000097,-0. 00000012,-0.00000090,0.00000002,0.00000069,0.00000096,0.00000049,-0.00 000028,0.00000027,-0.00001691,0.00000195,-0.00001088,0.00000356,-0.000 00436,0.00001788,-0.00005813,-0.00000728,0.00000514,0.00007117,0.00003 551,0.00005424,-0.00040230,0.00008189,-0.00023729,0.00010334,-0.000006 45,-0.00004003,-0.00002494,0.00000649,-0.00002778,-0.00000153,0.000000 31,-0.00000518,-0.00002882,-0.00000008,0.00000390,-0.00010961,0.000845 40,-0.00014886,-0.00014072,0.00275298,0.00143878,0.10397277,-0.2205266 6,-0.07140469,-0.00096623,0.00131912,0.00144541,0.01399413,-0.02116264 ,-0.00914936,-0.11465955,0.23807420,0.00011567,0.00000653,0.00003702,- 0.00001184,0.00000088,0.00000224,-0.00000428,-0.00000056,-0.00000743,0 .00000284,0.00000025,0.00000081,0.00000317,0.00000029,-0.00000073,-0.0 0011048,0.00002381,-0.00023900,-0.00002428,-0.00001919,0.00018218,-0.0 0018013,-0.00011072,0.00000562,0.00002891,-0.00008121,0.00010329,-0.00 041121,0.00084627,-0.00045761,0.00021224,0.00007724,0.00006708,0.00004 090,-0.00009133,-0.00019768,-0.00001123,-0.00001738,-0.00000730,-0.000 03809,0.00001124,0.00001821,-0.00095139,0.00238868,0.00066272,0.018678 20,-0.02958444,-0.00643072,0.04047553,-0.07472339,-0.07674510,-0.00470 668,0.01130063,0.00431686,-0.00668029,0.00914936,0.00401664,-0.0460414 0,0.07791739,0.08055525,0.00202688,0.,0.00079917,-0.00019045,0.,0.0000 6022,-0.00007167,0.,-0.00012725,0.00005501,-0.00002186,-0.00001449,0.0 0005501,0.00002186,-0.00001449,-0.00173633,0.,-0.00486387,0.00097267,0 .,0.00301468,-0.00131591,0.,-0.00179539,-0.00066158,0.,-0.00169715,0.0 0565052,0.,0.01362614,-0.00126132,0.,-0.00292142,0.00135197,0.,-0.0005 2700,-0.00023311,0.,-0.00019843,0.00074370,0.,-0.00000997,-0.09682495, 0.,0.01172662,-0.53290234,0.,0.26589093,-0.00786031,0.,0.02308865,0.00 167642,0.,0.00189623,0.00087433,0.00128382,0.00037332,0.00087433,-0.00 128382,0.00037332,0.63716078,0.,-0.00007238,0.,0.,-0.00000330,0.,0.,0. 00000073,0.,-0.00000237,0.00000367,0.00000575,0.00000237,0.00000367,-0 .00000575,0.,0.00001030,0.,0.,-0.00020096,0.,0.,0.00083679,0.,0.,0.000 88722,0.,0.,-0.00357539,0.,0.,0.00011360,0.,0.,-0.00027573,0.,0.,0.000 03968,0.,0.,0.00021682,0.,0.,0.01736363,0.,0.,-0.07296576,0.,0.,0.0222 5756,0.,0.,-0.00056691,0.,0.00067131,-0.00080411,-0.00360329,-0.000671 31,-0.00080411,0.00360329,0.,0.03128020,-0.00015584,0.,-0.00012801,-0. 00003454,0.,-0.00001009,-0.00001674,0.,-0.00002002,0.00001046,0.000006 11,0.00000316,0.00001046,-0.00000611,0.00000316,-0.00045268,0.,0.00096 610,0.00110972,0.,-0.00131986,-0.00319248,0.,0.00077909,0.00381719,0., -0.00810588,0.00382659,0.,-0.00004797,-0.00103494,0.,0.00132458,-0.000 93477,0.,0.00101488,-0.00000532,0.,0.00016024,-0.00038887,0.,-0.000049 90,0.00708141,0.,0.03393434,0.24913036,0.,-0.26900762,0.04326836,0.,-0 .02633138,0.00106837,0.,0.00461363,0.00227775,-0.00059736,-0.00550367, 0.00227775,0.00059736,-0.00550367,-0.29666237,0.,0.27467988,0.00016014 ,0.,0.00002012,-0.00001550,0.,-0.00000179,-0.00000220,0.,-0.00000627,0 .00000011,0.00000209,0.00000491,0.00000011,-0.00000209,0.00000491,-0.0 0024116,0.,-0.00029124,-0.00002454,0.,0.00017105,0.00030328,0.,-0.0000 0862,-0.00015444,0.,-0.00342798,0.00920818,0.,-0.00450535,0.00247240,0 .,-0.00353344,-0.00039835,0.,0.00011627,-0.00001678,0.,-0.00005300,-0. 00080961,0.,0.00057102,-0.30524450,0.,0.17757194,-0.02156761,0.,0.0269 5604,0.00130354,0.,-0.00021943,0.00046920,0.,0.00045868,-0.00002915,0. 00044356,-0.00074319,-0.00002915,-0.00044356,-0.00074319,-0.00478455,0 .,-0.00586694,0.31964017,0.,0.00005836,0.,0.,0.00000117,0.,0.,0.000001 87,0.,0.00000369,-0.00000294,-0.00000510,-0.00000369,-0.00000294,0.000 00510,0.,-0.00001743,0.,0.,0.00021251,0.,0.,0.00097900,0.,0.,0.0014768 3,0.,0.,-0.00295971,0.,0.,-0.00051239,0.,0.,-0.00076191,0.,0.,-0.00008 103,0.,0.,0.00067333,0.,0.,-0.00792262,0.,0.,-0.00755971,0.,0.,0.00071 087,0.,0.,-0.00093729,0.,0.00002841,-0.00057174,0.00084643,-0.00002841 ,-0.00057174,-0.00084643,0.,0.00763811,0.,0.,0.01065317,0.00000078,0., -0.00003342,-0.00000889,0.,-0.00000333,0.00000366,0.,0.00000176,-0.000 00278,0.00000245,0.00000470,-0.00000278,-0.00000245,0.00000470,-0.0000 9729,0.,0.00012827,-0.00036996,0.,0.00038427,0.00196621,0.,-0.00012844 ,-0.00434334,0.,-0.00408849,0.02861386,0.,-0.02062104,0.00270726,0.,0. 00161186,-0.00045489,0.,-0.00054605,0.00002739,0.,0.00002411,-0.002039 63,0.,0.00017520,0.17962850,0.,-0.20948783,-0.01163341,0.,0.01632245,- 0.00130681,0.,-0.00112064,0.00048113,0.,-0.00022803,-0.00052048,0.0004 9259,-0.00058064,-0.00052048,-0.00049259,-0.00058064,-0.00563983,0.,-0 .00094373,-0.18627114,0.,0.22005229,0.00007298,0.,0.00002476,-0.000001 53,0.,0.00000333,0.00000520,0.,0.00000345,-0.00000063,0.00000065,0.000 00018,-0.00000063,-0.00000065,0.00000018,-0.00006310,0.,-0.00003659,0. 00167213,0.,-0.00012872,-0.00078916,0.,-0.00080893,-0.34088269,0.,-0.0 6522778,-0.01597841,0.,-0.00652120,-0.00114761,0.,0.00345532,0.0006763 4,0.,0.00056124,-0.00001789,0.,-0.00006385,-0.00075151,0.,-0.00034195, 0.00017073,0.,-0.00094730,0.00045146,0.,0.00149667,0.00001440,0.,-0.00 008699,-0.00000341,0.,0.00000994,0.00000725,0.00002155,0.00000370,0.00 000725,-0.00002155,0.00000370,-0.00300733,0.,-0.00525755,-0.00018635,0 .,-0.00000927,0.35898606,0.,-0.00019034,0.,0.,-0.00003314,0.,0.,-0.000 00376,0.,-0.00000097,-0.00000290,-0.00000776,0.00000097,-0.00000290,0. 00000776,0.,0.00037982,0.,0.,0.00789821,0.,0.,0.00253237,0.,0.,-0.0374 7222,0.,0.,0.00454909,0.,0.,0.00484444,0.,0.,-0.00014208,0.,0.,-0.0008 5613,0.,0.,0.00028564,0.,0.,-0.00350694,0.,0.,0.00013005,0.,0.,0.00082 614,0.,0.,0.00003859,0.,0.00001503,-0.00003000,-0.00014732,-0.00001503 ,-0.00003000,0.00014732,0.,-0.00144405,0.,0.,-0.00033168,0.,0.,0.02719 064,0.00020389,0.,-0.00027849,-0.00015436,0.,-0.00000060,0.00000684,0. ,-0.00005140,0.00000167,-0.00000622,0.00000174,0.00000167,0.00000622,0 .00000174,-0.00152910,0.,-0.00033851,0.00003879,0.,-0.00435500,-0.0288 6522,0.,-0.00347718,-0.07091200,0.,-0.07429745,0.02502510,0.,0.0124034 9,0.00275056,0.,-0.00393788,0.00033555,0.,-0.00098503,-0.00002846,0.,0 .00008695,0.00154070,0.,0.00021076,-0.00419119,0.,-0.00057210,0.008679 55,0.,-0.00292581,-0.00073991,0.,0.00018226,-0.00004401,0.,-0.00013295 ,-0.00009411,-0.00002355,0.00019349,-0.00009411,0.00002355,0.00019349, -0.00601964,0.,-0.00057509,-0.00011769,0.,0.00006355,0.07396158,0.,0.0 7738079,-0.00014761,0.,-0.00041922,-0.00000606,0.,0.00001288,0.0000276 7,0.,0.00000493,-0.00001936,-0.00002468,-0.00003485,-0.00001936,0.0000 2468,-0.00003485,0.00265354,0.,0.00090160,-0.01674880,0.,0.02583220,-0 .19600849,0.,0.14024521,0.01069182,0.,-0.00785218,0.00047050,0.,-0.002 77669,-0.00026599,0.,-0.00130562,-0.00526732,0.,-0.00298523,-0.0009442 8,0.,0.00128090,0.00003937,0.,0.00010180,0.00059299,0.,-0.00019642,0.0 0004122,0.,-0.00004224,-0.00003234,0.,0.00001603,-0.00000140,0.,-0.000 00532,-0.00000086,-0.00000309,0.00001143,-0.00000086,0.00000309,0.0000 1143,-0.00002857,0.,0.00009276,-0.00001630,0.,-0.00021048,0.00078886,0 .,0.00030353,0.20375033,0.,-0.00068520,0.,0.,0.00002893,0.,0.,0.000012 75,0.,-0.00000683,-0.00000844,-0.00000908,0.00000683,-0.00000844,0.000 00908,0.,-0.00320636,0.,0.,0.00479153,0.,0.,-0.03434202,0.,0.,0.001965 49,0.,0.,0.00735800,0.,0.,-0.00026245,0.,0.,0.00445537,0.,0.,0.0001764 9,0.,0.,-0.00068804,0.,0.,0.00049977,0.,0.,0.00002168,0.,0.,-0.0000043 9,0.,0.,-0.00000071,0.,-0.00000593,-0.00000215,0.00000019,0.00000593,- 0.00000215,-0.00000019,0.,0.00004435,0.,0.,-0.00013554,0.,0.,-0.004641 27,0.,0.,0.02464943,-0.00011315,0.,0.00013261,0.00007218,0.,-0.0000217 5,0.00001671,0.,0.00003195,-0.00001212,-0.00000750,-0.00000569,-0.0000 1212,0.00000750,-0.00000569,0.00043343,0.,0.00115826,-0.00647344,0.,0. 00784335,0.14222282,0.,-0.20567380,0.02158415,0.,-0.01721023,-0.003144 26,0.,-0.00353664,-0.00087083,0.,-0.00023744,-0.00157176,0.,0.00008242 ,-0.00050424,0.,0.00037506,0.00010927,0.,-0.00001778,0.00109918,0.,-0. 00089069,0.00084602,0.,0.00020639,-0.00009231,0.,-0.00004052,-0.000011 53,0.,-0.00003348,0.00000330,-0.00000987,0.00000120,0.00000330,0.00000 987,0.00000120,-0.00043191,0.,0.00011710,-0.00010607,0.,-0.00042957,-0 .00009050,0.,0.00119047,-0.15305880,0.,0.21697117,-0.09388238,0.082125 79,0.03826169,0.00200756,-0.00080015,0.00079540,0.00032325,-0.00000457 ,0.00052907,0.00095772,0.00026695,-0.00077522,-0.00022429,0.00042718,- 0.00011839,-0.03739175,0.02771128,0.00070488,0.00220776,0.00086733,0.0 0843803,-0.00131329,-0.00049967,-0.00146091,0.00000588,-0.00028799,0.0 0077529,0.00073787,0.00002622,-0.00003125,-0.00032923,-0.00011726,-0.0 0055713,0.00059090,-0.00053367,-0.00051535,0.00030748,0.00042237,-0.00 034917,0.00000847,0.00000630,-0.00010079,-0.00038033,0.00003124,-0.000 54076,0.00053649,0.00000955,0.00016333,-0.00000247,-0.00000533,-0.0000 4199,-0.00000634,-0.00000017,-0.00001129,-0.00000121,0.00000097,-0.000 01337,0.00000056,-0.00000181,-0.00001804,-0.00028159,-0.00000431,0.000 01592,-0.00001845,0.00001134,0.00000135,-0.00001120,0.00005444,-0.0000 2981,0.00022565,0.00020936,0.00005133,0.11665780,0.08534640,-0.2238806 3,-0.07256533,-0.00130166,0.00180701,0.00078747,-0.00018700,-0.0000381 2,-0.00069022,-0.00037327,0.00156341,0.00062239,-0.00008160,0.00100223 ,-0.00034661,0.00483085,0.00749160,0.00476726,-0.00034705,0.00071362,- 0.00212658,0.00027251,-0.00021081,0.00056723,-0.00010756,0.00001862,-0 .00017250,-0.00012002,-0.00010746,-0.00009313,-0.00037663,0.00000816,0 .00023372,0.00118872,0.00008799,-0.00025596,-0.00074319,-0.00029897,0. 00033908,0.00001573,0.00000798,0.00003644,0.00003269,0.00003993,0.0002 0898,-0.00012638,-0.00000093,-0.00004249,-0.00001066,-0.00000606,0.000 00703,0.00000013,-0.00000046,-0.00000013,0.00000341,-0.00000105,0.0000 0467,0.00000101,0.00000269,0.00000633,0.00006056,0.00000818,-0.0000193 9,0.00002452,-0.00001829,0.00001527,0.00000317,0.00000621,0.00002405,- 0.00009657,-0.00000832,-0.00002398,-0.09891175,0.23446744,0.04003522,- 0.07401780,-0.08529125,0.01490817,-0.02876119,-0.01254366,-0.00055788, 0.00015532,0.00104916,-0.00010804,0.00056840,-0.00677460,0.00017052,0. 00048647,0.00175456,-0.00935152,0.00991615,0.00363920,0.00028437,0.001 35818,0.00334590,-0.00075625,-0.00032173,-0.00067874,-0.00021975,-0.00 010036,0.00085858,0.00083746,-0.00013728,-0.00026801,-0.00054768,-0.00 048461,-0.00064718,0.00095539,0.00024136,0.00025620,-0.00048737,0.0013 5965,-0.00129578,-0.00001608,0.00005082,0.00001072,0.00003035,0.000103 92,0.00013819,-0.00010460,0.00002729,-0.00001912,-0.00000104,-0.000014 90,0.00000603,0.00000058,-0.00000156,0.00000211,0.00000162,-0.00000002 ,0.00000621,0.00000029,0.00000080,0.00000105,0.00003696,0.00000434,-0. 00002464,0.00001020,-0.00001061,0.00000935,-0.00000172,0.00002195,0.00 000938,0.00005361,0.00004927,-0.00000394,-0.04079212,0.07911127,0.0915 9374,-0.09388238,-0.08212578,0.03826169,0.00200756,0.00080015,0.000795 40,0.00032325,0.00000457,0.00052907,-0.00022429,-0.00042718,-0.0001183 9,0.00095772,-0.00026695,-0.00077522,-0.03739175,-0.02771128,0.0007048 8,0.00220776,-0.00086733,0.00843803,-0.00131329,0.00049967,-0.00146091 ,0.00000588,0.00028799,0.00077529,0.00073787,-0.00002622,-0.00003125,- 0.00032923,0.00011726,-0.00055713,0.00059090,0.00053367,-0.00051535,0. 00030748,-0.00042237,-0.00034917,0.00000847,-0.00000630,-0.00010079,-0 .00038033,-0.00003124,-0.00054076,0.00053649,-0.00000955,0.00016333,-0 .00000247,0.00000533,-0.00004199,-0.00000634,0.00000017,-0.00001129,0. 00000056,0.00000181,-0.00001804,-0.00000121,-0.00000097,-0.00001337,-0 .00028159,0.00000431,0.00001592,-0.00001845,-0.00001134,0.00000135,-0. 00001120,-0.00005444,-0.00002981,0.00022565,-0.00020936,0.00005133,0.0 0927518,0.01100364,-0.00438069,0.11665780,-0.08534640,-0.22388063,0.07 256533,0.00130166,0.00180701,-0.00078747,0.00018700,-0.00003812,0.0006 9022,0.00008160,0.00100223,0.00034661,0.00037327,0.00156341,-0.0006223 9,-0.00483085,0.00749160,-0.00476726,0.00034705,0.00071362,0.00212658, -0.00027251,-0.00021081,-0.00056723,0.00010756,0.00001862,0.00017250,0 .00012002,-0.00010746,0.00009313,0.00037663,0.00000815,-0.00023372,-0. 00118872,0.00008799,0.00025597,0.00074319,-0.00029897,-0.00033908,-0.0 0001573,0.00000798,-0.00003644,-0.00003269,0.00003993,-0.00020898,0.00 012638,-0.00000093,0.00004250,0.00001066,-0.00000606,-0.00000703,-0.00 000013,-0.00000046,0.00000013,-0.00000101,0.00000269,-0.00000633,-0.00 000341,-0.00000105,-0.00000467,-0.00006056,0.00000818,0.00001939,-0.00 002452,-0.00001829,-0.00001527,-0.00000317,0.00000621,-0.00002405,0.00 009657,-0.00000832,0.00002398,-0.01100364,-0.02265397,0.01039487,0.098 91175,0.23446744,0.04003522,0.07401780,-0.08529125,0.01490817,0.028761 19,-0.01254366,-0.00055788,-0.00015532,0.00104916,0.00017052,-0.000486 47,0.00175456,-0.00010804,-0.00056840,-0.00677460,-0.00935152,-0.00991 615,0.00363920,0.00028437,-0.00135818,0.00334590,-0.00075625,0.0003217 3,-0.00067874,-0.00021975,0.00010036,0.00085858,0.00083746,0.00013728, -0.00026801,-0.00054768,0.00048461,-0.00064718,0.00095539,-0.00024136, 0.00025620,-0.00048737,-0.00135965,-0.00129578,-0.00001608,-0.00005082 ,0.00001072,0.00003035,-0.00010392,0.00013819,-0.00010460,-0.00002729, -0.00001912,-0.00000104,0.00001490,0.00000603,0.00000058,0.00000156,0. 00000211,0.00000029,-0.00000080,0.00000105,0.00000162,0.00000002,0.000 00621,0.00003696,-0.00000434,-0.00002464,0.00001020,0.00001061,0.00000 935,-0.00000172,-0.00002195,0.00000938,0.00005361,-0.00004927,-0.00000 394,-0.00438069,-0.01039487,0.00486656,-0.04079212,-0.07911127,0.09159 374\\0.00000677,0.,0.00002086,-0.00000399,0.,-0.00001546,-0.00001056,0 .,-0.00000735,-0.00000229,0.00000369,0.00000386,-0.00000229,-0.0000036 9,0.00000386,0.00004650,0.,-0.00000444,-0.00008741,0.,0.00006737,0.000 05142,0.,-0.00002676,0.00002960,0.,-0.00001695,-0.00008037,0.,0.000033 73,0.00005743,0.,0.00009345,-0.00001109,0.,-0.00011584,0.00000063,0.,0 .00001040,-0.00000410,0.,-0.00001362,0.00008355,0.,-0.00002398,-0.0000 4330,0.,0.00000659,-0.00001030,0.,-0.00001940,0.00001167,0.,-0.0000037 1,-0.00000359,0.00000617,0.00000014,-0.00000359,-0.00000617,0.00000014 ,0.00001332,0.,-0.00000882,-0.00002877,0.,0.00000956,0.00000512,0.,0.0 0002461,-0.00001864,0.,-0.00001186,0.00000213,0.00000068,-0.00000321,0 .00000213,-0.00000068,-0.00000321\\\@ The archive entry for this job was punched. Standing in the middle of the road is very dangerous; you get knocked down by the traffic from both sides. -- Margaret Thatcher Job cpu time: 0 days 0 hours 28 minutes 15.8 seconds. Elapsed time: 0 days 0 hours 2 minutes 22.0 seconds. File lengths (MBytes): RWF= 141 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 08:39:54 2020.