Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/122252/Gau-1316992.inp" -scrdir="/scratch/webmo-1704971/122252/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1316995. 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 9-Mar-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------- C14H10O4 benzoyl peroxide ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 5 B7 6 A6 1 D5 0 O 8 B8 5 A7 6 D6 0 O 9 B9 8 A8 5 D7 0 C 10 B10 9 A9 8 D8 0 C 11 B11 10 A10 9 D9 0 C 12 B12 11 A11 10 D10 0 C 13 B13 12 A12 11 D11 0 C 14 B14 13 A13 12 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 H 17 B17 16 A16 15 D15 0 H 16 B18 15 A17 14 D16 0 H 15 B19 14 A18 13 D17 0 H 14 B20 13 A19 12 D18 0 H 13 B21 12 A20 17 D19 0 O 11 B22 12 A21 13 D20 0 O 8 B23 5 A22 6 D21 0 H 4 B24 5 A23 6 D22 0 H 3 B25 4 A24 5 D23 0 H 2 B26 1 A25 6 D24 0 H 1 B27 2 A26 3 D25 0 Variables: B1 1.4245 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.09 B7 1.54 B8 1.5 B9 1.46 B10 1.5 B11 1.54 B12 1.4245 B13 1.4245 B14 1.4245 B15 1.4245 B16 1.4245 B17 1.09 B18 1.09 B19 1.09 B20 1.09 B21 1.09 B22 1.275 B23 1.275 B24 1.09 B25 1.09 B26 1.09 B27 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 120. A13 120. A14 120. A15 120. A16 120. A17 120. A18 120. A19 120. A20 120. A21 120. A22 120. A23 120. A24 120. A25 120. A26 120. D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 -180. D8 90. D9 180. D10 -180. D11 -180. D12 0. D13 0. D14 0. D15 -180. D16 -180. D17 -180. D18 180. D19 -180. D20 0. D21 0. D22 -180. D23 180. D24 180. D25 -180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4245 estimate D2E/DX2 ! ! R2 R(1,6) 1.4245 estimate D2E/DX2 ! ! R3 R(1,28) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.4245 estimate D2E/DX2 ! ! R5 R(2,27) 1.09 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(3,26) 1.09 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,25) 1.09 estimate D2E/DX2 ! ! R10 R(5,6) 1.4245 estimate D2E/DX2 ! ! R11 R(5,8) 1.54 estimate D2E/DX2 ! ! R12 R(6,7) 1.09 estimate D2E/DX2 ! ! R13 R(8,9) 1.5 estimate D2E/DX2 ! ! R14 R(8,24) 1.275 estimate D2E/DX2 ! ! R15 R(9,10) 1.46 estimate D2E/DX2 ! ! R16 R(10,11) 1.5 estimate D2E/DX2 ! ! R17 R(11,12) 1.54 estimate D2E/DX2 ! ! R18 R(11,23) 1.275 estimate D2E/DX2 ! ! R19 R(12,13) 1.4245 estimate D2E/DX2 ! ! R20 R(12,17) 1.4245 estimate D2E/DX2 ! ! R21 R(13,14) 1.4245 estimate D2E/DX2 ! ! R22 R(13,22) 1.09 estimate D2E/DX2 ! ! R23 R(14,15) 1.4245 estimate D2E/DX2 ! ! R24 R(14,21) 1.09 estimate D2E/DX2 ! ! R25 R(15,16) 1.4245 estimate D2E/DX2 ! ! R26 R(15,20) 1.09 estimate D2E/DX2 ! ! R27 R(16,17) 1.4245 estimate D2E/DX2 ! ! R28 R(16,19) 1.09 estimate D2E/DX2 ! ! R29 R(17,18) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,28) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,28) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,27) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,27) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,26) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,26) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,25) 120.0 estimate D2E/DX2 ! ! A12 A(5,4,25) 120.0 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,8) 120.0 estimate D2E/DX2 ! ! A15 A(6,5,8) 120.0 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,6,7) 120.0 estimate D2E/DX2 ! ! A18 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A19 A(5,8,9) 120.0 estimate D2E/DX2 ! ! A20 A(5,8,24) 120.0 estimate D2E/DX2 ! ! A21 A(9,8,24) 120.0 estimate D2E/DX2 ! ! A22 A(8,9,10) 120.0 estimate D2E/DX2 ! ! A23 A(9,10,11) 120.0 estimate D2E/DX2 ! ! A24 A(10,11,12) 120.0 estimate D2E/DX2 ! ! A25 A(10,11,23) 120.0 estimate D2E/DX2 ! ! A26 A(12,11,23) 120.0 estimate D2E/DX2 ! ! A27 A(11,12,13) 120.0 estimate D2E/DX2 ! ! A28 A(11,12,17) 120.0 estimate D2E/DX2 ! ! A29 A(13,12,17) 120.0 estimate D2E/DX2 ! ! A30 A(12,13,14) 120.0 estimate D2E/DX2 ! ! A31 A(12,13,22) 120.0 estimate D2E/DX2 ! ! A32 A(14,13,22) 120.0 estimate D2E/DX2 ! ! A33 A(13,14,15) 120.0 estimate D2E/DX2 ! ! A34 A(13,14,21) 120.0 estimate D2E/DX2 ! ! A35 A(15,14,21) 120.0 estimate D2E/DX2 ! ! A36 A(14,15,16) 120.0 estimate D2E/DX2 ! ! A37 A(14,15,20) 120.0 estimate D2E/DX2 ! ! A38 A(16,15,20) 120.0 estimate D2E/DX2 ! ! A39 A(15,16,17) 120.0 estimate D2E/DX2 ! ! A40 A(15,16,19) 120.0 estimate D2E/DX2 ! ! A41 A(17,16,19) 120.0 estimate D2E/DX2 ! ! A42 A(12,17,16) 120.0 estimate D2E/DX2 ! ! A43 A(12,17,18) 120.0 estimate D2E/DX2 ! ! A44 A(16,17,18) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,27) 180.0 estimate D2E/DX2 ! ! D3 D(28,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(28,1,2,27) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D7 D(28,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(28,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,26) 180.0 estimate D2E/DX2 ! ! D11 D(27,2,3,4) -180.0 estimate D2E/DX2 ! ! D12 D(27,2,3,26) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,25) 180.0 estimate D2E/DX2 ! ! D15 D(26,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(26,3,4,25) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,8) -180.0 estimate D2E/DX2 ! ! D19 D(25,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(25,4,5,8) 0.0 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D22 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D23 D(8,5,6,1) 180.0 estimate D2E/DX2 ! ! D24 D(8,5,6,7) 0.0 estimate D2E/DX2 ! ! D25 D(4,5,8,9) 0.0 estimate D2E/DX2 ! ! D26 D(4,5,8,24) 180.0 estimate D2E/DX2 ! ! D27 D(6,5,8,9) 180.0 estimate D2E/DX2 ! ! D28 D(6,5,8,24) 0.0 estimate D2E/DX2 ! ! D29 D(5,8,9,10) -180.0 estimate D2E/DX2 ! ! D30 D(24,8,9,10) 0.0 estimate D2E/DX2 ! ! D31 D(8,9,10,11) 90.0 estimate D2E/DX2 ! ! D32 D(9,10,11,12) 180.0 estimate D2E/DX2 ! ! D33 D(9,10,11,23) 0.0 estimate D2E/DX2 ! ! D34 D(10,11,12,13) -180.0 estimate D2E/DX2 ! ! D35 D(10,11,12,17) 0.0 estimate D2E/DX2 ! ! D36 D(23,11,12,13) 0.0 estimate D2E/DX2 ! ! D37 D(23,11,12,17) 180.0 estimate D2E/DX2 ! ! D38 D(11,12,13,14) -180.0 estimate D2E/DX2 ! ! D39 D(11,12,13,22) 0.0 estimate D2E/DX2 ! ! D40 D(17,12,13,14) 0.0 estimate D2E/DX2 ! ! D41 D(17,12,13,22) -180.0 estimate D2E/DX2 ! ! D42 D(11,12,17,16) 180.0 estimate D2E/DX2 ! ! D43 D(11,12,17,18) 0.0 estimate D2E/DX2 ! ! D44 D(13,12,17,16) 0.0 estimate D2E/DX2 ! ! D45 D(13,12,17,18) 180.0 estimate D2E/DX2 ! ! D46 D(12,13,14,15) 0.0 estimate D2E/DX2 ! ! D47 D(12,13,14,21) 180.0 estimate D2E/DX2 ! ! D48 D(22,13,14,15) 180.0 estimate D2E/DX2 ! ! D49 D(22,13,14,21) 0.0 estimate D2E/DX2 ! ! D50 D(13,14,15,16) 0.0 estimate D2E/DX2 ! ! D51 D(13,14,15,20) -180.0 estimate D2E/DX2 ! ! D52 D(21,14,15,16) 180.0 estimate D2E/DX2 ! ! D53 D(21,14,15,20) 0.0 estimate D2E/DX2 ! ! D54 D(14,15,16,17) 0.0 estimate D2E/DX2 ! ! D55 D(14,15,16,19) -180.0 estimate D2E/DX2 ! ! D56 D(20,15,16,17) 180.0 estimate D2E/DX2 ! ! D57 D(20,15,16,19) 0.0 estimate D2E/DX2 ! ! D58 D(15,16,17,12) 0.0 estimate D2E/DX2 ! ! D59 D(15,16,17,18) 180.0 estimate D2E/DX2 ! ! D60 D(19,16,17,12) 180.0 estimate D2E/DX2 ! ! D61 D(19,16,17,18) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 144 maximum allowed number of steps= 168. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.424500 3 6 0 1.233653 0.000000 2.136750 4 6 0 2.467306 0.000000 1.424500 5 6 0 2.467306 -0.000000 0.000000 6 6 0 1.233653 -0.000000 -0.712250 7 1 0 1.233653 -0.000000 -1.802250 8 6 0 3.800985 -0.000000 -0.770000 9 8 0 5.100024 -0.000000 -0.020000 10 8 0 6.364421 -0.000000 -0.750000 11 6 0 7.013940 1.299038 -1.125000 12 6 0 8.347619 1.299038 -1.895000 13 6 0 8.964445 2.532691 -2.251125 14 6 0 10.198099 2.532691 -2.963375 15 6 0 10.814925 1.299038 -3.319500 16 6 0 10.198099 0.065385 -2.963375 17 6 0 8.964445 0.065385 -2.251125 18 1 0 8.492462 -0.878583 -1.978625 19 1 0 10.670083 -0.878583 -3.235875 20 1 0 11.758893 1.299038 -3.864500 21 1 0 10.670082 3.476659 -3.235875 22 1 0 8.492462 3.476659 -1.978625 23 8 0 6.461849 2.403220 -0.806250 24 8 0 3.800985 -0.000000 -2.045000 25 1 0 3.411274 0.000000 1.969500 26 1 0 1.233653 0.000000 3.226750 27 1 0 -0.943968 0.000000 1.969500 28 1 0 -0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424500 0.000000 3 C 2.467306 1.424500 0.000000 4 C 2.849000 2.467306 1.424500 0.000000 5 C 2.467306 2.849000 2.467306 1.424500 0.000000 6 C 1.424500 2.467306 2.849000 2.467306 1.424500 7 H 2.184034 3.454536 3.939000 3.454536 2.184034 8 C 3.878194 4.389000 3.878194 2.567982 1.540000 9 O 5.100063 5.300643 4.427233 3.002962 2.632793 10 O 6.408459 6.725645 5.887113 4.462729 3.968627 11 C 7.221390 7.575144 6.763004 5.372088 4.860556 12 C 8.658017 9.076856 8.279554 6.876384 6.313208 13 C 9.583495 10.014291 9.243004 7.882738 7.327681 14 C 10.917753 11.387238 10.620126 9.243004 8.658017 15 C 11.387238 11.880894 11.102204 9.688951 9.076856 16 C 10.620126 11.102204 10.313915 8.889481 8.279554 17 C 9.243004 9.688951 8.889481 7.465073 6.876384 18 H 8.764061 9.191032 8.390383 6.975361 6.402293 19 H 11.184519 11.676543 10.894182 9.475048 8.861621 20 H 12.445619 12.958881 12.185367 10.770079 10.146696 21 H 11.679414 12.151416 11.401686 10.054441 9.478585 22 H 9.387439 9.787253 9.039567 7.744089 7.232193 23 O 6.941253 7.246185 6.463029 5.167986 4.730949 24 O 4.316192 5.146350 4.906957 3.717006 2.441460 25 H 3.939000 3.454536 2.184034 1.090000 2.184034 26 H 3.454536 2.184034 1.090000 2.184034 3.454536 27 H 2.184034 1.090000 2.184034 3.454536 3.939000 28 H 1.090000 2.184034 3.454536 3.939000 3.454536 6 7 8 9 10 6 C 0.000000 7 H 1.090000 0.000000 8 C 2.567982 2.767081 0.000000 9 O 3.927853 4.257374 1.500000 0.000000 10 O 5.130906 5.237557 2.563513 1.460000 0.000000 11 C 5.938819 5.963043 3.483762 2.563513 1.500000 12 C 7.327681 7.232193 4.860556 3.968627 2.632793 13 C 8.279361 8.147464 5.938819 5.130906 3.927853 14 C 9.583495 9.387439 7.221390 6.408459 5.100063 15 C 10.014291 9.787253 7.575144 6.725645 5.300643 16 C 9.243004 9.039567 6.763004 5.887113 4.427233 17 C 7.882738 7.744089 5.372088 4.462729 3.002962 18 H 7.420641 7.313912 4.923681 4.014568 2.609595 19 H 9.807486 9.585061 7.350982 6.491480 5.048783 20 H 11.063673 10.803752 8.636650 7.797963 6.363014 21 H 10.368319 10.158181 8.084070 7.311263 6.066750 22 H 8.147464 8.050377 5.963043 5.237557 4.257374 23 O 5.754853 5.839650 3.585662 2.871972 2.405852 24 O 2.892649 2.578783 1.275000 2.405852 2.871972 25 H 3.454536 4.355242 2.767081 2.609595 4.014568 26 H 3.939000 5.029000 4.750285 5.048783 6.491480 27 H 3.454536 4.355242 5.479000 6.363014 7.797963 28 H 2.184034 2.514500 4.750285 6.066750 7.311263 11 12 13 14 15 11 C 0.000000 12 C 1.540000 0.000000 13 C 2.567982 1.424500 0.000000 14 C 3.878194 2.467306 1.424500 0.000000 15 C 4.389000 2.849000 2.467306 1.424500 0.000000 16 C 3.878194 2.467306 2.849000 2.467306 1.424500 17 C 2.567982 1.424500 2.467306 2.849000 2.467306 18 H 2.767081 2.184034 3.454536 3.939000 3.454536 19 H 4.750285 3.454536 3.939000 3.454536 2.184034 20 H 5.479000 3.939000 3.454536 2.184034 1.090000 21 H 4.750285 3.454536 2.184034 1.090000 2.184034 22 H 2.767081 2.184034 1.090000 2.184034 3.454536 23 O 1.275000 2.441460 2.892649 4.316192 5.146350 24 O 3.585662 4.730949 5.754853 6.941253 7.246185 25 H 4.923681 6.402293 7.420641 8.764061 9.191032 26 H 7.350982 8.861621 9.807486 11.184519 11.676543 27 H 8.636650 10.146696 11.063673 12.445619 12.958881 28 H 8.084070 9.478585 10.368319 11.679414 12.151416 16 17 18 19 20 16 C 0.000000 17 C 1.424500 0.000000 18 H 2.184034 1.090000 0.000000 19 H 1.090000 2.184034 2.514500 0.000000 20 H 2.184034 3.454536 4.355242 2.514500 0.000000 21 H 3.454536 3.939000 5.029000 4.355242 2.514500 22 H 3.939000 3.454536 4.355242 5.029000 4.355242 23 O 4.906957 3.717006 4.033371 5.863663 6.215367 24 O 6.463029 5.167986 4.773496 7.026705 8.265977 25 H 8.390383 6.975361 6.494464 8.975418 10.266733 26 H 10.894182 9.475048 8.975418 11.470991 12.757508 27 H 12.185367 10.770079 10.266733 12.757508 14.038722 28 H 11.401687 10.054441 9.585061 11.954032 13.193531 21 22 23 24 25 21 H 0.000000 22 H 2.514500 0.000000 23 O 4.976402 2.578783 0.000000 24 O 7.790368 5.839650 3.793437 0.000000 25 H 9.585061 7.313912 4.773496 4.033371 0.000000 26 H 11.954032 9.585061 7.026705 5.863663 2.514500 27 H 13.193531 10.803751 8.265977 6.215367 4.355242 28 H 12.418298 10.158181 7.790368 4.976402 5.029000 26 27 28 26 H 0.000000 27 H 2.514500 0.000000 28 H 4.355242 2.514500 0.000000 Stoichiometry C14H10O4 Framework group C2[X(C14H10O4)] Deg. of freedom 40 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.790883 5.156750 -0.889821 2 6 0 -0.918559 5.869000 -0.017496 3 6 0 -0.046234 5.156750 0.854828 4 6 0 -0.046234 3.732250 0.854828 5 6 0 -0.918559 3.020000 -0.017496 6 6 0 -1.790883 3.732250 -0.889821 7 1 0 -2.458369 3.187250 -1.557307 8 6 0 -0.918559 1.480000 -0.017496 9 8 0 -0.000000 0.730000 0.901062 10 8 0 0.000000 -0.730000 0.901062 11 6 0 0.918559 -1.480000 -0.017496 12 6 0 0.918559 -3.020000 -0.017496 13 6 0 1.790883 -3.732250 -0.889821 14 6 0 1.790883 -5.156750 -0.889821 15 6 0 0.918559 -5.869000 -0.017496 16 6 0 0.046234 -5.156750 0.854828 17 6 0 0.046234 -3.732250 0.854828 18 1 0 -0.621252 -3.187250 1.522314 19 1 0 -0.621252 -5.701750 1.522314 20 1 0 0.918559 -6.959000 -0.017496 21 1 0 2.458369 -5.701750 -1.557307 22 1 0 2.458369 -3.187250 -1.557307 23 8 0 1.699334 -0.842500 -0.798271 24 8 0 -1.699334 0.842500 -0.798271 25 1 0 0.621252 3.187250 1.522314 26 1 0 0.621252 5.701750 1.522314 27 1 0 -0.918559 6.959000 -0.017496 28 1 0 -2.458369 5.701750 -1.557307 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6106114 0.1384318 0.1370570 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 291 symmetry adapted cartesian basis functions of A symmetry. There are 291 symmetry adapted cartesian basis functions of B symmetry. There are 273 symmetry adapted basis functions of A symmetry. There are 273 symmetry adapted basis functions of B symmetry. 546 basis functions, 836 primitive gaussians, 582 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1116.2877380134 Hartrees. NAtoms= 28 NActive= 28 NUniq= 14 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 546 RedAO= T EigKep= 2.51D-06 NBF= 273 273 NBsUse= 546 1.00D-06 EigRej= -1.00D+00 NBFU= 273 273 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. EnCoef did 1 forward-backward iterations SCF Done: E(RB3LYP) = -840.526187220 A.U. after 15 cycles NFock= 15 Conv=0.57D-08 -V/T= 2.0064 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.23134 -19.23128 -19.13519 -19.13519 -10.34032 Alpha occ. eigenvalues -- -10.34032 -10.23259 -10.23259 -10.21150 -10.21150 Alpha occ. eigenvalues -- -10.21097 -10.21097 -10.21003 -10.21003 -10.20691 Alpha occ. eigenvalues -- -10.20691 -10.20600 -10.20600 -1.13902 -1.04245 Alpha occ. eigenvalues -- -1.02411 -0.92996 -0.87198 -0.87051 -0.78177 Alpha occ. eigenvalues -- -0.77626 -0.76583 -0.76559 -0.67724 -0.64823 Alpha occ. eigenvalues -- -0.63020 -0.62772 -0.60760 -0.56700 -0.54819 Alpha occ. eigenvalues -- -0.52880 -0.51011 -0.49847 -0.48511 -0.47610 Alpha occ. eigenvalues -- -0.47071 -0.46509 -0.46260 -0.44486 -0.44477 Alpha occ. eigenvalues -- -0.44287 -0.43975 -0.41766 -0.40614 -0.38417 Alpha occ. eigenvalues -- -0.38177 -0.37776 -0.37670 -0.37104 -0.37031 Alpha occ. eigenvalues -- -0.33059 -0.32521 -0.29257 -0.28895 -0.27987 Alpha occ. eigenvalues -- -0.27950 -0.27584 -0.27579 Alpha virt. eigenvalues -- -0.08540 -0.08328 -0.06566 -0.04211 -0.04206 Alpha virt. eigenvalues -- -0.00354 -0.00056 0.00652 0.00686 0.01836 Alpha virt. eigenvalues -- 0.01956 0.02061 0.02991 0.04261 0.04422 Alpha virt. eigenvalues -- 0.04538 0.05138 0.05311 0.05348 0.05933 Alpha virt. eigenvalues -- 0.06865 0.07595 0.07737 0.08297 0.08444 Alpha virt. eigenvalues -- 0.08550 0.09957 0.10006 0.10033 0.10752 Alpha virt. eigenvalues -- 0.11650 0.11660 0.12110 0.12542 0.13177 Alpha virt. eigenvalues -- 0.13294 0.13495 0.13547 0.13852 0.14046 Alpha virt. eigenvalues -- 0.14321 0.15037 0.15226 0.15604 0.15630 Alpha virt. eigenvalues -- 0.16115 0.16562 0.17346 0.17615 0.17749 Alpha virt. eigenvalues -- 0.18221 0.18490 0.18787 0.18842 0.19478 Alpha virt. eigenvalues -- 0.19625 0.20208 0.20463 0.20758 0.20761 Alpha virt. eigenvalues -- 0.21076 0.21511 0.21839 0.22092 0.22258 Alpha virt. eigenvalues -- 0.22909 0.23307 0.23981 0.24209 0.24379 Alpha virt. eigenvalues -- 0.24693 0.25088 0.25539 0.25758 0.26042 Alpha virt. eigenvalues -- 0.26389 0.27161 0.27472 0.28485 0.28682 Alpha virt. eigenvalues -- 0.28719 0.29420 0.29634 0.30751 0.30872 Alpha virt. eigenvalues -- 0.31370 0.31677 0.32067 0.32481 0.32904 Alpha virt. eigenvalues -- 0.34033 0.34496 0.35128 0.35922 0.36697 Alpha virt. eigenvalues -- 0.39402 0.39774 0.40664 0.41879 0.42523 Alpha virt. eigenvalues -- 0.43173 0.43298 0.43896 0.44675 0.46139 Alpha virt. eigenvalues -- 0.46633 0.47000 0.47452 0.47803 0.48762 Alpha virt. eigenvalues -- 0.48910 0.49456 0.49794 0.50795 0.50976 Alpha virt. eigenvalues -- 0.52093 0.52289 0.52398 0.53628 0.53658 Alpha virt. eigenvalues -- 0.54184 0.55804 0.56021 0.56859 0.57268 Alpha virt. eigenvalues -- 0.57581 0.57761 0.58603 0.59389 0.59742 Alpha virt. eigenvalues -- 0.60595 0.61260 0.61450 0.61557 0.61857 Alpha virt. eigenvalues -- 0.61997 0.62807 0.63158 0.63816 0.64666 Alpha virt. eigenvalues -- 0.65698 0.66398 0.66746 0.67064 0.68273 Alpha virt. eigenvalues -- 0.68405 0.68452 0.68898 0.69548 0.69738 Alpha virt. eigenvalues -- 0.69886 0.71652 0.73148 0.73428 0.73645 Alpha virt. eigenvalues -- 0.74083 0.75005 0.75092 0.76244 0.76278 Alpha virt. eigenvalues -- 0.76763 0.77273 0.77792 0.77989 0.78682 Alpha virt. eigenvalues -- 0.78719 0.79972 0.80355 0.80433 0.80597 Alpha virt. eigenvalues -- 0.81264 0.81366 0.83573 0.85435 0.85692 Alpha virt. eigenvalues -- 0.85958 0.86493 0.88926 0.89107 0.90199 Alpha virt. eigenvalues -- 0.90811 0.94450 0.96791 0.97735 0.98115 Alpha virt. eigenvalues -- 1.00204 1.01815 1.02146 1.02629 1.03974 Alpha virt. eigenvalues -- 1.05432 1.05802 1.06330 1.07340 1.10269 Alpha virt. eigenvalues -- 1.10330 1.11813 1.13479 1.14323 1.14873 Alpha virt. eigenvalues -- 1.15144 1.16016 1.16921 1.17081 1.18754 Alpha virt. eigenvalues -- 1.18943 1.19825 1.20096 1.20935 1.21573 Alpha virt. eigenvalues -- 1.21602 1.21799 1.23036 1.24349 1.24477 Alpha virt. eigenvalues -- 1.25740 1.26015 1.27034 1.28504 1.28708 Alpha virt. eigenvalues -- 1.29030 1.29152 1.30060 1.30084 1.30111 Alpha virt. eigenvalues -- 1.30383 1.31219 1.33284 1.34140 1.35182 Alpha virt. eigenvalues -- 1.36038 1.39372 1.40568 1.42097 1.42852 Alpha virt. eigenvalues -- 1.46386 1.46566 1.47476 1.48134 1.48963 Alpha virt. eigenvalues -- 1.49312 1.50117 1.50463 1.50959 1.52327 Alpha virt. eigenvalues -- 1.52622 1.53371 1.54707 1.55424 1.57676 Alpha virt. eigenvalues -- 1.58341 1.59102 1.59151 1.61186 1.62131 Alpha virt. eigenvalues -- 1.62606 1.64756 1.65131 1.67781 1.70727 Alpha virt. eigenvalues -- 1.71563 1.71860 1.74746 1.74785 1.75484 Alpha virt. eigenvalues -- 1.80199 1.82061 1.82175 1.84770 1.87184 Alpha virt. eigenvalues -- 1.90163 1.91919 1.92073 1.92701 1.93989 Alpha virt. eigenvalues -- 1.94270 1.97339 1.97677 2.01447 2.02204 Alpha virt. eigenvalues -- 2.09063 2.10675 2.15015 2.15467 2.19283 Alpha virt. eigenvalues -- 2.19584 2.27788 2.27859 2.28835 2.28882 Alpha virt. eigenvalues -- 2.29861 2.30380 2.30662 2.30754 2.47084 Alpha virt. eigenvalues -- 2.50418 2.51086 2.53505 2.57827 2.57894 Alpha virt. eigenvalues -- 2.60786 2.60855 2.61017 2.61024 2.61824 Alpha virt. eigenvalues -- 2.62336 2.63567 2.64635 2.70342 2.70518 Alpha virt. eigenvalues -- 2.71649 2.72656 2.73146 2.73519 2.73806 Alpha virt. eigenvalues -- 2.74224 2.74542 2.75608 2.77934 2.79606 Alpha virt. eigenvalues -- 2.80579 2.80626 2.80696 2.80735 2.85008 Alpha virt. eigenvalues -- 2.85049 2.85943 2.87646 2.90781 2.91267 Alpha virt. eigenvalues -- 2.91426 3.02337 3.03020 3.03034 3.03882 Alpha virt. eigenvalues -- 3.05247 3.05273 3.09641 3.10288 3.10494 Alpha virt. eigenvalues -- 3.10911 3.13248 3.13761 3.15282 3.16027 Alpha virt. eigenvalues -- 3.23188 3.24251 3.27575 3.28150 3.28821 Alpha virt. eigenvalues -- 3.29236 3.29426 3.29439 3.31271 3.31480 Alpha virt. eigenvalues -- 3.31510 3.31678 3.31742 3.33807 3.35269 Alpha virt. eigenvalues -- 3.35317 3.35860 3.35862 3.37127 3.37520 Alpha virt. eigenvalues -- 3.41271 3.41650 3.43915 3.44348 3.47627 Alpha virt. eigenvalues -- 3.47651 3.48629 3.48979 3.49889 3.50648 Alpha virt. eigenvalues -- 3.52523 3.52805 3.52805 3.54068 3.54524 Alpha virt. eigenvalues -- 3.54572 3.55679 3.55956 3.56867 3.56934 Alpha virt. eigenvalues -- 3.58069 3.58969 3.62079 3.62304 3.65749 Alpha virt. eigenvalues -- 3.66017 3.69569 3.69652 3.69815 3.69954 Alpha virt. eigenvalues -- 3.72468 3.73007 3.73114 3.73298 3.74358 Alpha virt. eigenvalues -- 3.75319 3.80060 3.82107 3.83561 3.84457 Alpha virt. eigenvalues -- 3.86070 3.86981 3.90017 3.90154 3.91489 Alpha virt. eigenvalues -- 3.92410 3.92986 3.93197 3.99472 4.00221 Alpha virt. eigenvalues -- 4.01592 4.02047 4.10061 4.10691 4.12776 Alpha virt. eigenvalues -- 4.13181 4.44674 4.44796 4.45076 4.45453 Alpha virt. eigenvalues -- 4.54673 4.54736 4.72250 4.72410 4.73921 Alpha virt. eigenvalues -- 4.74879 4.98342 5.03715 5.03880 5.04227 Alpha virt. eigenvalues -- 5.06710 5.14746 5.14780 5.20477 5.24712 Alpha virt. eigenvalues -- 5.30689 5.39064 5.74037 5.88275 5.94793 Alpha virt. eigenvalues -- 6.69050 6.74924 6.79063 6.79403 6.83134 Alpha virt. eigenvalues -- 6.85435 6.86405 6.94782 6.97145 6.97671 Alpha virt. eigenvalues -- 7.02849 7.05118 7.16906 7.18132 7.25478 Alpha virt. eigenvalues -- 7.25556 7.31800 7.34754 7.40754 7.58291 Alpha virt. eigenvalues -- 23.65743 23.66615 23.80000 23.81330 23.89761 Alpha virt. eigenvalues -- 23.89768 23.93836 23.94236 24.02105 24.02526 Alpha virt. eigenvalues -- 24.04314 24.04452 24.04992 24.05626 49.88805 Alpha virt. eigenvalues -- 49.92838 49.96568 49.98840 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.640461 0.365935 0.089921 0.274010 0.758294 -1.670540 2 C 0.365935 5.249063 0.420175 -0.027703 -0.529053 0.120507 3 C 0.089921 0.420175 6.937357 -1.267282 -0.024923 -0.242948 4 C 0.274010 -0.027703 -1.267282 8.388174 -0.244793 -1.479869 5 C 0.758294 -0.529053 -0.024923 -0.244793 9.751943 -1.107919 6 C -1.670540 0.120507 -0.242948 -1.479869 -1.107919 9.343946 7 H -0.076888 0.023373 -0.006186 0.014675 -0.090628 0.444220 8 C -0.689149 0.126790 -0.080222 0.183544 -3.381946 1.143263 9 O 0.011218 -0.002665 0.030582 -0.056692 -0.096653 0.027158 10 O -0.000628 -0.000498 0.009894 -0.037657 0.042009 0.003932 11 C -0.006318 0.001854 -0.002995 0.022751 -0.186925 0.009616 12 C -0.000627 -0.000141 -0.005147 -0.016328 0.091070 -0.000478 13 C 0.000060 -0.000042 0.000059 -0.005652 -0.000478 0.004450 14 C -0.000031 0.000010 -0.000075 -0.000047 -0.000627 0.000060 15 C 0.000010 -0.000002 0.000009 0.000103 -0.000141 -0.000042 16 C -0.000075 0.000009 0.000378 0.001079 -0.005147 0.000059 17 C -0.000047 0.000103 0.001079 0.010976 -0.016328 -0.005652 18 H 0.000002 -0.000001 0.000024 0.000172 0.000107 -0.000074 19 H -0.000000 -0.000000 0.000000 0.000002 0.000003 -0.000001 20 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 21 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 22 H -0.000001 -0.000000 0.000012 0.000093 0.000004 -0.000040 23 O 0.000568 -0.000016 -0.006199 -0.020547 -0.002595 0.010797 24 O 0.088563 0.000038 -0.009727 0.032408 0.063020 -0.117931 25 H -0.004473 0.022679 -0.063928 0.461251 -0.068424 -0.000200 26 H 0.019726 -0.063655 0.412893 -0.042010 0.017902 -0.009853 27 H -0.058612 0.420649 -0.056156 0.010612 0.000626 0.018053 28 H 0.414694 -0.064240 0.017029 -0.004638 0.021977 -0.050451 7 8 9 10 11 12 1 C -0.076888 -0.689149 0.011218 -0.000628 -0.006318 -0.000627 2 C 0.023373 0.126790 -0.002665 -0.000498 0.001854 -0.000141 3 C -0.006186 -0.080222 0.030582 0.009894 -0.002995 -0.005147 4 C 0.014675 0.183544 -0.056692 -0.037657 0.022751 -0.016328 5 C -0.090628 -3.381946 -0.096653 0.042009 -0.186925 0.091070 6 C 0.444220 1.143263 0.027158 0.003932 0.009616 -0.000478 7 H 0.523100 0.030928 0.000427 0.000243 0.000064 0.000004 8 C 0.030928 8.094047 0.236531 -0.009092 0.158624 -0.186925 9 O 0.000427 0.236531 7.831262 0.200303 -0.009092 0.042009 10 O 0.000243 -0.009092 0.200303 7.831262 0.236531 -0.096653 11 C 0.000064 0.158624 -0.009092 0.236531 8.094047 -3.381946 12 C 0.000004 -0.186925 0.042009 -0.096653 -3.381946 9.751943 13 C -0.000040 0.009616 0.003932 0.027158 1.143263 -1.107919 14 C -0.000001 -0.006318 -0.000628 0.011218 -0.689149 0.758294 15 C -0.000000 0.001854 -0.000498 -0.002665 0.126790 -0.529053 16 C 0.000012 -0.002995 0.009894 0.030582 -0.080222 -0.024923 17 C 0.000093 0.022751 -0.037657 -0.056692 0.183544 -0.244793 18 H 0.000000 0.000808 -0.001584 0.005383 -0.010251 -0.068424 19 H 0.000000 0.000017 -0.000006 0.000036 0.002432 0.017902 20 H 0.000000 -0.000002 0.000001 0.000000 0.001334 0.000626 21 H -0.000000 0.000008 -0.000001 0.000017 0.004061 0.021977 22 H 0.000000 0.000064 0.000243 0.000427 0.030928 -0.090628 23 O -0.000009 0.014195 0.000856 -0.048869 0.335629 0.063020 24 O 0.006064 0.335629 -0.048869 0.000856 0.014195 -0.002595 25 H -0.000256 -0.010251 0.005383 -0.001584 0.000808 0.000107 26 H 0.000072 0.002432 0.000036 -0.000006 0.000017 0.000003 27 H -0.000289 0.001334 0.000000 0.000001 -0.000002 -0.000000 28 H -0.004425 0.004061 0.000017 -0.000001 0.000008 -0.000000 13 14 15 16 17 18 1 C 0.000060 -0.000031 0.000010 -0.000075 -0.000047 0.000002 2 C -0.000042 0.000010 -0.000002 0.000009 0.000103 -0.000001 3 C 0.000059 -0.000075 0.000009 0.000378 0.001079 0.000024 4 C -0.005652 -0.000047 0.000103 0.001079 0.010976 0.000172 5 C -0.000478 -0.000627 -0.000141 -0.005147 -0.016328 0.000107 6 C 0.004450 0.000060 -0.000042 0.000059 -0.005652 -0.000074 7 H -0.000040 -0.000001 -0.000000 0.000012 0.000093 0.000000 8 C 0.009616 -0.006318 0.001854 -0.002995 0.022751 0.000808 9 O 0.003932 -0.000628 -0.000498 0.009894 -0.037657 -0.001584 10 O 0.027158 0.011218 -0.002665 0.030582 -0.056692 0.005383 11 C 1.143263 -0.689149 0.126790 -0.080222 0.183544 -0.010251 12 C -1.107919 0.758294 -0.529053 -0.024923 -0.244793 -0.068424 13 C 9.343946 -1.670540 0.120507 -0.242948 -1.479869 -0.000200 14 C -1.670540 6.640461 0.365935 0.089921 0.274010 -0.004473 15 C 0.120507 0.365935 5.249063 0.420175 -0.027703 0.022679 16 C -0.242948 0.089921 0.420175 6.937357 -1.267282 -0.063928 17 C -1.479869 0.274010 -0.027703 -1.267282 8.388174 0.461251 18 H -0.000200 -0.004473 0.022679 -0.063928 0.461251 0.534545 19 H -0.009853 0.019726 -0.063655 0.412893 -0.042010 -0.004285 20 H 0.018053 -0.058612 0.420649 -0.056156 0.010612 -0.000297 21 H -0.050451 0.414694 -0.064240 0.017029 -0.004638 0.000065 22 H 0.444220 -0.076888 0.023373 -0.006186 0.014675 -0.000256 23 O -0.117931 0.088563 0.000038 -0.009727 0.032408 -0.000182 24 O 0.010797 0.000568 -0.000016 -0.006199 -0.020547 -0.000073 25 H -0.000074 0.000002 -0.000001 0.000024 0.000172 0.000000 26 H -0.000001 -0.000000 -0.000000 0.000000 0.000002 -0.000000 27 H -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 28 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 19 20 21 22 23 24 1 C -0.000000 -0.000000 0.000000 -0.000001 0.000568 0.088563 2 C -0.000000 0.000000 -0.000000 -0.000000 -0.000016 0.000038 3 C 0.000000 0.000000 0.000000 0.000012 -0.006199 -0.009727 4 C 0.000002 0.000000 0.000000 0.000093 -0.020547 0.032408 5 C 0.000003 -0.000000 -0.000000 0.000004 -0.002595 0.063020 6 C -0.000001 -0.000000 -0.000000 -0.000040 0.010797 -0.117931 7 H 0.000000 0.000000 -0.000000 0.000000 -0.000009 0.006064 8 C 0.000017 -0.000002 0.000008 0.000064 0.014195 0.335629 9 O -0.000006 0.000001 -0.000001 0.000243 0.000856 -0.048869 10 O 0.000036 0.000000 0.000017 0.000427 -0.048869 0.000856 11 C 0.002432 0.001334 0.004061 0.030928 0.335629 0.014195 12 C 0.017902 0.000626 0.021977 -0.090628 0.063020 -0.002595 13 C -0.009853 0.018053 -0.050451 0.444220 -0.117931 0.010797 14 C 0.019726 -0.058612 0.414694 -0.076888 0.088563 0.000568 15 C -0.063655 0.420649 -0.064240 0.023373 0.000038 -0.000016 16 C 0.412893 -0.056156 0.017029 -0.006186 -0.009727 -0.006199 17 C -0.042010 0.010612 -0.004638 0.014675 0.032408 -0.020547 18 H -0.004285 -0.000297 0.000065 -0.000256 -0.000182 -0.000073 19 H 0.569673 -0.004537 -0.000332 0.000072 0.000012 -0.000000 20 H -0.004537 0.571032 -0.004423 -0.000289 0.000002 0.000000 21 H -0.000332 -0.004423 0.566633 -0.004425 -0.000013 -0.000000 22 H 0.000072 -0.000289 -0.004425 0.523100 0.006064 -0.000009 23 O 0.000012 0.000002 -0.000013 0.006064 8.082095 -0.000736 24 O -0.000000 0.000000 -0.000000 -0.000009 -0.000736 8.082095 25 H -0.000000 0.000000 -0.000000 0.000000 -0.000073 -0.000182 26 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000012 27 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000002 28 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000013 25 26 27 28 1 C -0.004473 0.019726 -0.058612 0.414694 2 C 0.022679 -0.063655 0.420649 -0.064240 3 C -0.063928 0.412893 -0.056156 0.017029 4 C 0.461251 -0.042010 0.010612 -0.004638 5 C -0.068424 0.017902 0.000626 0.021977 6 C -0.000200 -0.009853 0.018053 -0.050451 7 H -0.000256 0.000072 -0.000289 -0.004425 8 C -0.010251 0.002432 0.001334 0.004061 9 O 0.005383 0.000036 0.000000 0.000017 10 O -0.001584 -0.000006 0.000001 -0.000001 11 C 0.000808 0.000017 -0.000002 0.000008 12 C 0.000107 0.000003 -0.000000 -0.000000 13 C -0.000074 -0.000001 -0.000000 -0.000000 14 C 0.000002 -0.000000 -0.000000 0.000000 15 C -0.000001 -0.000000 0.000000 -0.000000 16 C 0.000024 0.000000 0.000000 0.000000 17 C 0.000172 0.000002 0.000000 0.000000 18 H 0.000000 -0.000000 0.000000 -0.000000 19 H -0.000000 -0.000000 0.000000 -0.000000 20 H 0.000000 0.000000 -0.000000 -0.000000 21 H -0.000000 -0.000000 -0.000000 0.000000 22 H 0.000000 0.000000 0.000000 -0.000000 23 O -0.000073 -0.000000 0.000000 -0.000000 24 O -0.000182 0.000012 0.000002 -0.000013 25 H 0.534545 -0.004285 -0.000297 0.000065 26 H -0.004285 0.569673 -0.004537 -0.000332 27 H -0.000297 -0.004537 0.571032 -0.004423 28 H 0.000065 -0.000332 -0.004423 0.566633 Mulliken charges: 1 1 C -0.156072 2 C -0.063169 3 C -0.153623 4 C -0.196632 5 C 1.009627 6 C -0.440068 7 H 0.135446 8 C 0.000402 9 O -0.145508 10 O -0.145508 11 C 0.000402 12 C 1.009627 13 C -0.440068 14 C -0.156072 15 C -0.063169 16 C -0.153623 17 C -0.196632 18 H 0.128991 19 H 0.101911 20 H 0.102007 21 H 0.104037 22 H 0.135446 23 O -0.427349 24 O -0.427349 25 H 0.128991 26 H 0.101911 27 H 0.102007 28 H 0.104037 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.052035 2 C 0.038837 3 C -0.051712 4 C -0.067641 5 C 1.009627 6 C -0.304622 8 C 0.000402 9 O -0.145508 10 O -0.145508 11 C 0.000402 12 C 1.009627 13 C -0.304622 14 C -0.052035 15 C 0.038837 16 C -0.051712 17 C -0.067641 23 O -0.427349 24 O -0.427349 Electronic spatial extent (au): = 7584.4581 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 1.1277 Tot= 1.1277 Quadrupole moment (field-independent basis, Debye-Ang): XX= -106.0182 YY= -55.2563 ZZ= -103.5702 XY= -6.9664 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.7367 YY= 33.0253 ZZ= -15.2886 XY= -6.9664 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 0.5233 XYY= 0.0000 XXY= 0.0000 XXZ= -8.8013 XZZ= -0.0000 YZZ= 0.0000 YYZ= -3.3983 XYZ= 40.6882 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -996.1712 YYYY= -7303.3426 ZZZZ= -483.0428 XXXY= 931.6291 XXXZ= 0.0000 YYYX= 678.9716 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1631.4700 XXZZ= -221.8169 YYZZ= -1588.8860 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 310.4144 N-N= 1.116287738013D+03 E-N=-4.194026490039D+03 KE= 8.351569306598D+02 Symmetry A KE= 4.193944849985D+02 Symmetry B KE= 4.157624456612D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.024911005 0.000040679 0.012000294 2 6 0.021562493 -0.000024353 -0.011012006 3 6 0.000748424 -0.000048451 -0.024248119 4 6 -0.021695698 -0.000093555 -0.004427107 5 6 0.019720255 -0.000763706 0.019859012 6 6 -0.004250592 -0.000252292 0.014683191 7 1 0.002136178 0.000032258 0.006133441 8 6 0.017201336 0.003501119 -0.111776699 9 8 -0.032821698 0.016383442 0.002651275 10 8 0.017572588 0.014114777 -0.029063508 11 6 -0.063052293 0.088200794 0.032360511 12 6 -0.005809134 -0.027058537 0.004235757 13 6 0.009672098 -0.010590721 -0.005292866 14 6 -0.013507314 -0.022848062 0.007751479 15 6 -0.020928032 -0.001244569 0.012110925 16 6 -0.011036836 0.020625275 0.006428067 17 6 0.014401557 0.014681836 -0.008206716 18 1 0.001943848 0.005218762 -0.001393817 19 1 -0.002650963 0.004361128 0.001490729 20 1 -0.004258278 -0.000068325 0.002437955 21 1 -0.003217402 -0.004206635 0.001795041 22 1 0.001037595 -0.006379804 -0.000636305 23 8 0.041938222 -0.094017600 -0.024322681 24 8 0.005023103 0.000094951 0.105662083 25 1 -0.004670807 0.000235157 -0.003329416 26 1 0.000453163 0.000034472 -0.005297431 27 1 0.004283537 0.000017808 -0.002394206 28 1 0.005293645 0.000054150 0.001801117 ------------------------------------------------------------------- Cartesian Forces: Max 0.111776699 RMS 0.026254505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.105662034 RMS 0.020280495 Search for a local minimum. Step number 1 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00281 0.00281 0.00369 Eigenvalues --- 0.00369 0.00501 0.01295 0.01295 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.23483 Eigenvalues --- 0.23483 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.28519 Eigenvalues --- 0.28519 0.32377 0.32377 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.36964 0.38396 Eigenvalues --- 0.38396 0.38584 0.38584 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.74643 0.74643 RFO step: Lambda=-1.04684729D-01 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.637 Iteration 1 RMS(Cart)= 0.17314648 RMS(Int)= 0.00143109 Iteration 2 RMS(Cart)= 0.00247318 RMS(Int)= 0.00000514 Iteration 3 RMS(Cart)= 0.00001087 RMS(Int)= 0.00000434 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000434 ClnCor: largest displacement from symmetrization is 4.25D-08 for atom 24. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69191 -0.02629 0.00000 -0.03221 -0.03221 2.65971 R2 2.69191 -0.03265 0.00000 -0.03989 -0.03989 2.65203 R3 2.05980 -0.00548 0.00000 -0.00772 -0.00772 2.05208 R4 2.69191 -0.02858 0.00000 -0.03494 -0.03494 2.65698 R5 2.05980 -0.00491 0.00000 -0.00691 -0.00691 2.05289 R6 2.69191 -0.03151 0.00000 -0.03837 -0.03837 2.65354 R7 2.05980 -0.00530 0.00000 -0.00746 -0.00746 2.05234 R8 2.69191 -0.02441 0.00000 -0.02965 -0.02965 2.66227 R9 2.05980 -0.00571 0.00000 -0.00804 -0.00804 2.05176 R10 2.69191 -0.02874 0.00000 -0.03498 -0.03498 2.65694 R11 2.91018 -0.04011 0.00000 -0.06558 -0.06558 2.84460 R12 2.05980 -0.00613 0.00000 -0.00863 -0.00863 2.05117 R13 2.83459 -0.06007 0.00000 -0.08937 -0.08937 2.74522 R14 2.40940 -0.10566 0.00000 -0.07914 -0.07914 2.33027 R15 2.75900 -0.03267 0.00000 -0.04390 -0.04390 2.71510 R16 2.83459 -0.06007 0.00000 -0.08937 -0.08937 2.74522 R17 2.91018 -0.04011 0.00000 -0.06558 -0.06558 2.84460 R18 2.40940 -0.10566 0.00000 -0.07914 -0.07914 2.33027 R19 2.69191 -0.02874 0.00000 -0.03498 -0.03498 2.65694 R20 2.69191 -0.02441 0.00000 -0.02965 -0.02965 2.66227 R21 2.69191 -0.03265 0.00000 -0.03989 -0.03989 2.65203 R22 2.05980 -0.00613 0.00000 -0.00863 -0.00863 2.05117 R23 2.69191 -0.02629 0.00000 -0.03221 -0.03221 2.65971 R24 2.05980 -0.00548 0.00000 -0.00772 -0.00772 2.05208 R25 2.69191 -0.02858 0.00000 -0.03494 -0.03494 2.65698 R26 2.05980 -0.00491 0.00000 -0.00691 -0.00691 2.05289 R27 2.69191 -0.03151 0.00000 -0.03837 -0.03837 2.65354 R28 2.05980 -0.00530 0.00000 -0.00746 -0.00746 2.05234 R29 2.05980 -0.00571 0.00000 -0.00804 -0.00804 2.05176 A1 2.09440 0.00164 0.00000 0.00303 0.00303 2.09743 A2 2.09440 0.00030 0.00000 0.00118 0.00118 2.09558 A3 2.09440 -0.00194 0.00000 -0.00421 -0.00421 2.09018 A4 2.09440 0.00146 0.00000 0.00264 0.00264 2.09703 A5 2.09440 -0.00066 0.00000 -0.00115 -0.00115 2.09324 A6 2.09440 -0.00080 0.00000 -0.00149 -0.00149 2.09291 A7 2.09440 -0.00109 0.00000 -0.00204 -0.00204 2.09236 A8 2.09440 0.00101 0.00000 0.00214 0.00214 2.09654 A9 2.09440 0.00008 0.00000 -0.00011 -0.00010 2.09429 A10 2.09440 -0.00228 0.00000 -0.00402 -0.00402 2.09037 A11 2.09440 0.00170 0.00000 0.00337 0.00337 2.09777 A12 2.09440 0.00058 0.00000 0.00065 0.00065 2.09505 A13 2.09440 0.00436 0.00000 0.00827 0.00826 2.10266 A14 2.09440 0.00615 0.00000 0.01083 0.01083 2.10523 A15 2.09440 -0.01051 0.00000 -0.01910 -0.01910 2.07530 A16 2.09440 -0.00409 0.00000 -0.00787 -0.00787 2.08653 A17 2.09440 0.00424 0.00000 0.00923 0.00923 2.10363 A18 2.09440 -0.00016 0.00000 -0.00136 -0.00136 2.09303 A19 2.09440 -0.03823 0.00000 -0.06871 -0.06872 2.02568 A20 2.09440 0.02517 0.00000 0.04523 0.04523 2.13962 A21 2.09440 0.01307 0.00000 0.02348 0.02348 2.11787 A22 2.09440 -0.05469 0.00000 -0.09829 -0.09829 1.99611 A23 2.09440 -0.05469 0.00000 -0.09829 -0.09829 1.99611 A24 2.09440 -0.03823 0.00000 -0.06871 -0.06872 2.02568 A25 2.09440 0.01307 0.00000 0.02348 0.02348 2.11787 A26 2.09440 0.02517 0.00000 0.04523 0.04523 2.13962 A27 2.09440 -0.01051 0.00000 -0.01910 -0.01910 2.07530 A28 2.09440 0.00615 0.00000 0.01083 0.01083 2.10523 A29 2.09440 0.00436 0.00000 0.00827 0.00826 2.10266 A30 2.09440 -0.00409 0.00000 -0.00787 -0.00787 2.08653 A31 2.09440 -0.00016 0.00000 -0.00136 -0.00136 2.09303 A32 2.09440 0.00424 0.00000 0.00923 0.00923 2.10363 A33 2.09440 0.00164 0.00000 0.00303 0.00303 2.09743 A34 2.09440 -0.00194 0.00000 -0.00421 -0.00421 2.09018 A35 2.09440 0.00030 0.00000 0.00118 0.00118 2.09558 A36 2.09440 0.00146 0.00000 0.00264 0.00264 2.09703 A37 2.09440 -0.00066 0.00000 -0.00115 -0.00115 2.09324 A38 2.09440 -0.00080 0.00000 -0.00149 -0.00149 2.09291 A39 2.09440 -0.00109 0.00000 -0.00204 -0.00204 2.09236 A40 2.09440 0.00101 0.00000 0.00214 0.00214 2.09654 A41 2.09440 0.00008 0.00000 -0.00011 -0.00010 2.09429 A42 2.09440 -0.00228 0.00000 -0.00402 -0.00402 2.09037 A43 2.09440 0.00058 0.00000 0.00065 0.00065 2.09505 A44 2.09440 0.00170 0.00000 0.00337 0.00337 2.09777 D1 0.00000 0.00003 0.00000 0.00014 0.00014 0.00014 D2 -3.14159 -0.00002 0.00000 -0.00009 -0.00009 3.14151 D3 3.14159 0.00004 0.00000 0.00023 0.00023 -3.14136 D4 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D5 -0.00000 -0.00003 0.00000 -0.00017 -0.00017 -0.00017 D6 3.14159 0.00002 0.00000 0.00011 0.00011 -3.14149 D7 -3.14159 -0.00005 0.00000 -0.00027 -0.00027 3.14133 D8 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D9 -0.00000 -0.00000 0.00000 -0.00002 -0.00002 -0.00002 D10 3.14159 -0.00006 0.00000 -0.00033 -0.00033 3.14126 D11 -3.14159 0.00004 0.00000 0.00020 0.00020 -3.14139 D12 -0.00000 -0.00002 0.00000 -0.00011 -0.00011 -0.00011 D13 -0.00000 -0.00001 0.00000 -0.00006 -0.00006 -0.00006 D14 3.14159 -0.00013 0.00000 -0.00069 -0.00069 3.14090 D15 -3.14159 0.00005 0.00000 0.00025 0.00025 -3.14134 D16 0.00000 -0.00007 0.00000 -0.00038 -0.00038 -0.00038 D17 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D18 -3.14159 -0.00003 0.00000 -0.00017 -0.00017 3.14142 D19 -3.14159 0.00012 0.00000 0.00065 0.00065 -3.14094 D20 0.00000 0.00009 0.00000 0.00047 0.00046 0.00046 D21 -0.00000 0.00002 0.00000 0.00009 0.00009 0.00009 D22 3.14159 -0.00004 0.00000 -0.00019 -0.00018 3.14141 D23 3.14159 0.00005 0.00000 0.00028 0.00028 -3.14131 D24 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00061 0.00000 0.00360 0.00361 0.00361 D26 3.14159 -0.00012 0.00000 -0.00069 -0.00070 3.14090 D27 3.14159 0.00057 0.00000 0.00341 0.00342 -3.13817 D28 -0.00000 -0.00015 0.00000 -0.00087 -0.00088 -0.00088 D29 -3.14159 -0.00119 0.00000 -0.00700 -0.00698 3.13462 D30 0.00000 -0.00046 0.00000 -0.00271 -0.00273 -0.00273 D31 1.57080 -0.00622 0.00000 -0.03615 -0.03615 1.53464 D32 -3.14159 -0.00119 0.00000 -0.00700 -0.00698 3.13462 D33 0.00000 -0.00046 0.00000 -0.00271 -0.00273 -0.00273 D34 3.14159 0.00057 0.00000 0.00341 0.00342 -3.13817 D35 -0.00000 0.00061 0.00000 0.00360 0.00361 0.00361 D36 -0.00000 -0.00015 0.00000 -0.00087 -0.00088 -0.00088 D37 3.14159 -0.00012 0.00000 -0.00069 -0.00070 3.14090 D38 3.14159 0.00005 0.00000 0.00028 0.00028 -3.14131 D39 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D40 0.00000 0.00002 0.00000 0.00009 0.00009 0.00009 D41 3.14159 -0.00004 0.00000 -0.00019 -0.00018 3.14141 D42 3.14159 -0.00003 0.00000 -0.00017 -0.00017 3.14142 D43 0.00000 0.00009 0.00000 0.00047 0.00046 0.00046 D44 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D45 -3.14159 0.00012 0.00000 0.00065 0.00065 -3.14094 D46 -0.00000 -0.00003 0.00000 -0.00017 -0.00017 -0.00017 D47 -3.14159 -0.00005 0.00000 -0.00027 -0.00027 3.14133 D48 3.14159 0.00002 0.00000 0.00011 0.00011 -3.14149 D49 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D50 0.00000 0.00003 0.00000 0.00014 0.00014 0.00014 D51 3.14159 -0.00002 0.00000 -0.00009 -0.00009 3.14151 D52 3.14159 0.00004 0.00000 0.00023 0.00023 -3.14136 D53 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D54 0.00000 -0.00000 0.00000 -0.00002 -0.00002 -0.00002 D55 3.14159 -0.00006 0.00000 -0.00033 -0.00033 3.14126 D56 3.14159 0.00004 0.00000 0.00020 0.00020 -3.14139 D57 -0.00000 -0.00002 0.00000 -0.00011 -0.00011 -0.00011 D58 -0.00000 -0.00001 0.00000 -0.00006 -0.00006 -0.00006 D59 3.14159 -0.00013 0.00000 -0.00069 -0.00069 3.14090 D60 -3.14159 0.00005 0.00000 0.00025 0.00025 -3.14134 D61 0.00000 -0.00007 0.00000 -0.00038 -0.00038 -0.00038 Item Value Threshold Converged? Maximum Force 0.105662 0.000450 NO RMS Force 0.020280 0.000300 NO Maximum Displacement 0.516209 0.001800 NO RMS Displacement 0.173777 0.001200 NO Predicted change in Energy=-5.024924D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.214028 0.079930 -0.091329 2 6 0 0.184178 0.071578 1.315787 3 6 0 1.384371 0.038535 2.047440 4 6 0 2.615123 0.013801 1.371865 5 6 0 2.640177 0.022178 -0.036699 6 6 0 1.441615 0.055158 -0.770981 7 1 0 1.471367 0.061538 -1.855985 8 6 0 3.948648 -0.003738 -0.780438 9 8 0 5.147773 -0.041754 0.038718 10 8 0 6.374911 -0.074727 -0.707843 11 6 0 6.900542 1.234246 -1.055214 12 6 0 8.190986 1.244385 -1.830177 13 6 0 8.755464 2.479573 -2.194160 14 6 0 9.958066 2.504770 -2.917088 15 6 0 10.593929 1.301098 -3.274559 16 6 0 10.027121 0.067371 -2.909157 17 6 0 8.823891 0.037060 -2.185912 18 1 0 8.381421 -0.912826 -1.901689 19 1 0 10.518010 -0.861161 -3.185507 20 1 0 11.524684 1.325141 -3.834256 21 1 0 10.396917 3.456858 -3.200192 22 1 0 8.260140 3.404338 -1.915551 23 8 0 6.316294 2.268554 -0.724373 24 8 0 4.012938 0.001870 -2.011872 25 1 0 3.544990 -0.011109 1.931839 26 1 0 1.360806 0.032416 3.133221 27 1 0 -0.768267 0.090912 1.837918 28 1 0 -0.713742 0.105681 -0.655057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407457 0.000000 3 C 2.438391 1.406013 0.000000 4 C 2.812573 2.432278 1.404195 0.000000 5 C 2.427451 2.804210 2.433301 1.408811 0.000000 6 C 1.403392 2.436394 2.819051 2.443485 1.405991 7 H 2.166853 3.423024 3.904463 3.424832 2.162746 8 C 3.798587 4.309416 3.817617 2.531996 1.505296 9 O 4.936959 5.126503 4.266686 2.862636 2.509545 10 O 6.193585 6.514727 5.701746 4.297561 3.795795 11 C 6.853538 7.216855 6.440833 5.073954 4.545018 12 C 8.246903 8.682254 7.925906 6.546576 5.960019 13 C 9.117912 9.570012 8.847760 7.516672 6.934707 14 C 10.431253 10.925500 10.209657 8.861087 8.246903 15 C 10.925500 11.443160 10.711382 9.322432 8.682254 16 C 10.209657 10.711382 9.963223 8.559657 7.925906 17 C 8.861087 9.322432 8.559657 7.155915 6.546576 18 H 8.424327 8.860926 8.090700 6.695147 6.108543 19 H 10.799613 11.310161 10.564874 9.164651 8.529686 20 H 11.978773 12.518045 11.793034 10.402096 9.749545 21 H 11.169597 11.668514 10.974906 9.659952 9.053824 22 H 8.894908 9.315042 8.620332 7.359964 6.822981 23 O 6.513714 6.825819 6.081102 4.814229 4.362676 24 O 4.257499 5.073222 4.836189 3.661107 2.405451 25 H 3.898308 3.417809 2.164279 1.085746 2.166780 26 H 3.422730 2.165423 1.086054 2.162413 3.418375 27 H 2.164951 1.086345 2.163445 3.416208 3.890553 28 H 1.085914 2.166021 3.421999 3.898486 3.411468 6 7 8 9 10 6 C 0.000000 7 H 1.085431 0.000000 8 C 2.507743 2.701479 0.000000 9 O 3.794815 4.137214 1.452709 0.000000 10 O 4.935410 5.038010 2.428387 1.436770 0.000000 11 C 5.592041 5.611811 3.212753 2.428387 1.452709 12 C 6.934707 6.822981 4.545018 3.795795 2.509545 13 C 7.835536 7.682404 5.592041 4.935410 3.794815 14 C 9.117912 8.894908 6.853538 6.193585 4.936959 15 C 9.570012 9.315042 7.216855 6.514727 5.126503 16 C 8.847760 8.620332 6.440833 5.701746 4.266686 17 C 7.516672 7.359964 5.073954 4.297561 2.862636 18 H 7.097634 6.978562 4.661880 3.870455 2.480677 19 H 9.436659 9.190254 7.048124 6.317159 4.891070 20 H 10.614368 10.323732 8.275751 7.585073 6.185002 21 H 9.882817 9.643679 7.707860 7.091145 5.904272 22 H 7.682404 7.567384 5.611811 5.038010 4.137214 23 O 5.353858 5.442866 3.282103 2.699125 2.344072 24 O 2.855583 2.547047 1.233123 2.344072 2.699125 25 H 3.425466 4.318890 2.742160 2.480677 3.870455 26 H 3.905104 4.990516 4.692010 4.891070 6.317159 27 H 3.419241 4.319924 5.395742 6.185002 7.585073 28 H 2.159063 2.493768 4.665359 5.904272 7.091145 11 12 13 14 15 11 C 0.000000 12 C 1.505296 0.000000 13 C 2.507743 1.405991 0.000000 14 C 3.798587 2.427451 1.403392 0.000000 15 C 4.309416 2.804210 2.436394 1.407457 0.000000 16 C 3.817617 2.433301 2.819051 2.438391 1.406013 17 C 2.531996 1.408811 2.443485 2.812573 2.432278 18 H 2.742160 2.166780 3.425466 3.898308 3.417809 19 H 4.692010 3.418375 3.905104 3.422730 2.165423 20 H 5.395742 3.890553 3.419241 2.164951 1.086345 21 H 4.665359 3.411468 2.159063 1.085914 2.166021 22 H 2.701479 2.162746 1.085431 2.166853 3.423024 23 O 1.233123 2.405451 2.855583 4.257499 5.073222 24 O 3.282103 4.362676 5.353858 6.513714 6.825819 25 H 4.661880 6.108543 7.097634 8.424327 8.860926 26 H 7.048124 8.529686 9.436659 10.799613 11.310161 27 H 8.275751 9.749545 10.614368 11.978773 12.518045 28 H 7.707860 9.053824 9.882817 11.169597 11.668514 16 17 18 19 20 16 C 0.000000 17 C 1.404195 0.000000 18 H 2.164279 1.085746 0.000000 19 H 1.086054 2.162413 2.493165 0.000000 20 H 2.163445 3.416208 4.315485 2.492826 0.000000 21 H 3.421999 3.898486 4.984222 4.319741 2.493615 22 H 3.904463 3.424832 4.318890 4.990516 4.319924 23 O 4.836189 3.661107 3.971398 5.788499 6.139115 24 O 6.081102 4.814229 4.464578 6.666199 7.842096 25 H 8.090700 6.695147 6.236994 8.690963 9.935237 26 H 10.564874 9.164651 8.690963 11.161505 12.390371 27 H 11.793034 10.402096 9.935237 12.390371 13.594614 28 H 10.974906 9.659952 9.236527 11.553797 12.703286 21 22 23 24 25 21 H 0.000000 22 H 2.493768 0.000000 23 O 4.918661 2.547047 0.000000 24 O 7.355558 5.442866 3.478644 0.000000 25 H 9.236527 6.978562 4.464578 3.971398 0.000000 26 H 11.553797 9.190254 6.666199 5.788499 2.493165 27 H 12.703286 10.323732 7.842096 6.139115 4.315485 28 H 11.880860 9.643679 7.355558 4.918661 4.984222 26 27 28 26 H 0.000000 27 H 2.492826 0.000000 28 H 4.319741 2.493615 0.000000 Stoichiometry C14H10O4 Framework group C2[X(C14H10O4)] Deg. of freedom 40 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.228448 5.210621 -0.943226 2 6 0 0.790584 5.666697 -0.086195 3 6 0 1.410503 4.777754 0.809547 4 6 0 1.011341 3.432050 0.848469 5 6 0 -0.009163 2.979995 -0.011162 6 6 0 -0.630898 3.866636 -0.907892 7 1 0 -1.416092 3.508705 -1.566311 8 6 0 -0.451895 1.541505 0.014333 9 8 0 0.228448 0.681094 0.966798 10 8 0 -0.228448 -0.681094 0.966798 11 6 0 0.451895 -1.541505 0.014333 12 6 0 0.009163 -2.979995 -0.011162 13 6 0 0.630898 -3.866636 -0.907892 14 6 0 0.228448 -5.210621 -0.943226 15 6 0 -0.790584 -5.666697 -0.086195 16 6 0 -1.410503 -4.777754 0.809547 17 6 0 -1.011341 -3.432050 0.848469 18 1 0 -1.487074 -2.741101 1.537754 19 1 0 -2.196998 -5.130107 1.470444 20 1 0 -1.099120 -6.707855 -0.116867 21 1 0 0.706163 -5.898308 -1.634662 22 1 0 1.416092 -3.508705 -1.566311 23 8 0 1.341414 -1.107181 -0.720999 24 8 0 -1.341414 1.107181 -0.720999 25 1 0 1.487074 2.741101 1.537754 26 1 0 2.196998 5.130107 1.470444 27 1 0 1.099120 6.707855 -0.116867 28 1 0 -0.706163 5.898308 -1.634662 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6499356 0.1509508 0.1498042 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 291 symmetry adapted cartesian basis functions of A symmetry. There are 291 symmetry adapted cartesian basis functions of B symmetry. There are 273 symmetry adapted basis functions of A symmetry. There are 273 symmetry adapted basis functions of B symmetry. 546 basis functions, 836 primitive gaussians, 582 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1149.8216681886 Hartrees. NAtoms= 28 NActive= 28 NUniq= 14 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 546 RedAO= T EigKep= 2.03D-06 NBF= 273 273 NBsUse= 546 1.00D-06 EigRej= -1.00D+00 NBFU= 273 273 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122252/Gau-1316995.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.989459 -0.000000 0.000000 0.144815 Ang= 16.65 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -840.578574005 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0051 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 0.010945966 -0.000288347 0.005927107 2 6 0.009897822 -0.000208704 -0.005234297 3 6 0.000658831 -0.000007789 -0.011417362 4 6 -0.011425613 0.000208144 -0.001135732 5 6 0.016856607 -0.001044892 0.013417523 6 6 -0.004251898 -0.000094052 0.007180603 7 1 0.001569867 -0.000009461 0.002904944 8 6 0.017088881 0.001332334 -0.060748277 9 8 -0.024324153 0.009734497 -0.004280383 10 8 0.011522407 0.015868996 -0.017892893 11 6 -0.039787604 0.044065111 0.021432936 12 6 -0.006310051 -0.020048219 0.004849648 13 6 0.006345241 -0.004092636 -0.003554825 14 6 -0.005498788 -0.010606009 0.003507682 15 6 -0.009585531 -0.000415877 0.005775200 16 6 -0.005434092 0.009558310 0.003146368 17 6 0.007973351 0.006696379 -0.004843760 18 1 0.000802078 0.002778872 -0.000797252 19 1 -0.001182847 0.001906374 0.000639395 20 1 -0.001841296 0.000013691 0.001082794 21 1 -0.001115568 -0.001875099 0.000667915 22 1 0.000085207 -0.003300689 -0.000038270 23 8 0.023516449 -0.050389840 -0.013495868 24 8 0.001713700 -0.000070459 0.057195769 25 1 -0.002336215 0.000289401 -0.001859950 26 1 0.000210814 0.000037691 -0.002323005 27 1 0.001842990 -0.000017079 -0.001079860 28 1 0.002063441 -0.000020648 0.000973849 ------------------------------------------------------------------- Cartesian Forces: Max 0.060748277 RMS 0.014700452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057028348 RMS 0.011070873 Search for a local minimum. Step number 2 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.24D-02 DEPred=-5.02D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 5.0454D-01 9.0727D-01 Trust test= 1.04D+00 RLast= 3.02D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00280 0.00280 0.00369 Eigenvalues --- 0.00369 0.00504 0.01299 0.01299 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.15987 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.21946 0.22000 0.22000 0.22000 0.22591 Eigenvalues --- 0.23485 0.23803 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25857 0.28519 Eigenvalues --- 0.29374 0.30420 0.32377 0.34811 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34885 0.36952 0.38343 Eigenvalues --- 0.38343 0.38491 0.38493 0.41777 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.44700 0.69630 0.74643 RFO step: Lambda=-4.65624852D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.90652. Iteration 1 RMS(Cart)= 0.15604140 RMS(Int)= 0.00838435 Iteration 2 RMS(Cart)= 0.05450644 RMS(Int)= 0.00076444 Iteration 3 RMS(Cart)= 0.00125864 RMS(Int)= 0.00015284 Iteration 4 RMS(Cart)= 0.00000069 RMS(Int)= 0.00015284 ClnCor: largest displacement from symmetrization is 3.05D-07 for atom 24. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65971 -0.01275 -0.02920 0.00325 -0.02594 2.63377 R2 2.65203 -0.01461 -0.03616 0.00970 -0.02646 2.62557 R3 2.05208 -0.00227 -0.00700 0.00326 -0.00374 2.04834 R4 2.65698 -0.01298 -0.03167 0.00745 -0.02422 2.63276 R5 2.05289 -0.00214 -0.00626 0.00235 -0.00391 2.04898 R6 2.65354 -0.01418 -0.03478 0.00894 -0.02585 2.62770 R7 2.05234 -0.00233 -0.00676 0.00242 -0.00434 2.04800 R8 2.66227 -0.01028 -0.02688 0.01024 -0.01664 2.64562 R9 2.05176 -0.00297 -0.00729 0.00013 -0.00716 2.04460 R10 2.65694 -0.01142 -0.03171 0.01514 -0.01657 2.64037 R11 2.84460 -0.01902 -0.05945 0.01650 -0.04295 2.80165 R12 2.05117 -0.00286 -0.00783 0.00190 -0.00593 2.04524 R13 2.74522 -0.03915 -0.08101 -0.04307 -0.12409 2.62114 R14 2.33027 -0.05703 -0.07174 -0.01430 -0.08604 2.24423 R15 2.71510 -0.01754 -0.03979 -0.00281 -0.04261 2.67249 R16 2.74522 -0.03915 -0.08101 -0.04307 -0.12409 2.62114 R17 2.84460 -0.01902 -0.05945 0.01650 -0.04295 2.80165 R18 2.33027 -0.05703 -0.07174 -0.01430 -0.08604 2.24423 R19 2.65694 -0.01142 -0.03171 0.01514 -0.01657 2.64037 R20 2.66227 -0.01028 -0.02688 0.01024 -0.01664 2.64562 R21 2.65203 -0.01461 -0.03616 0.00970 -0.02646 2.62557 R22 2.05117 -0.00286 -0.00783 0.00190 -0.00593 2.04524 R23 2.65971 -0.01275 -0.02920 0.00325 -0.02594 2.63377 R24 2.05208 -0.00227 -0.00700 0.00326 -0.00374 2.04834 R25 2.65698 -0.01298 -0.03167 0.00745 -0.02422 2.63276 R26 2.05289 -0.00214 -0.00626 0.00235 -0.00391 2.04898 R27 2.65354 -0.01418 -0.03478 0.00894 -0.02585 2.62770 R28 2.05234 -0.00233 -0.00676 0.00242 -0.00434 2.04800 R29 2.05176 -0.00297 -0.00729 0.00013 -0.00716 2.04460 A1 2.09743 0.00049 0.00275 -0.00404 -0.00129 2.09614 A2 2.09558 -0.00000 0.00107 -0.00266 -0.00160 2.09398 A3 2.09018 -0.00049 -0.00382 0.00671 0.00288 2.09307 A4 2.09703 0.00062 0.00239 -0.00242 -0.00002 2.09701 A5 2.09324 -0.00037 -0.00104 0.00001 -0.00104 2.09221 A6 2.09291 -0.00025 -0.00135 0.00241 0.00106 2.09396 A7 2.09236 0.00000 -0.00185 0.00442 0.00257 2.09492 A8 2.09654 0.00016 0.00194 -0.00345 -0.00150 2.09503 A9 2.09429 -0.00017 -0.00009 -0.00097 -0.00106 2.09323 A10 2.09037 -0.00062 -0.00365 0.00512 0.00147 2.09184 A11 2.09777 0.00071 0.00306 -0.00176 0.00130 2.09906 A12 2.09505 -0.00009 0.00059 -0.00336 -0.00277 2.09228 A13 2.10266 0.00022 0.00749 -0.01617 -0.00869 2.09397 A14 2.10523 0.00553 0.00982 0.01630 0.02613 2.13135 A15 2.07530 -0.00575 -0.01731 -0.00013 -0.01744 2.05786 A16 2.08653 -0.00072 -0.00713 0.01310 0.00596 2.09249 A17 2.10363 0.00205 0.00837 -0.00176 0.00661 2.11024 A18 2.09303 -0.00133 -0.00124 -0.01134 -0.01257 2.08046 A19 2.02568 -0.02538 -0.06229 -0.03374 -0.09643 1.92925 A20 2.13962 0.01815 0.04100 0.03313 0.07372 2.21334 A21 2.11787 0.00723 0.02128 0.00082 0.02173 2.13960 A22 1.99611 -0.02816 -0.08910 0.01262 -0.07647 1.91963 A23 1.99611 -0.02816 -0.08910 0.01262 -0.07647 1.91963 A24 2.02568 -0.02538 -0.06229 -0.03374 -0.09643 1.92925 A25 2.11787 0.00723 0.02128 0.00082 0.02173 2.13960 A26 2.13962 0.01815 0.04100 0.03313 0.07372 2.21334 A27 2.07530 -0.00575 -0.01731 -0.00013 -0.01744 2.05786 A28 2.10523 0.00553 0.00982 0.01630 0.02613 2.13135 A29 2.10266 0.00022 0.00749 -0.01617 -0.00869 2.09397 A30 2.08653 -0.00072 -0.00713 0.01310 0.00596 2.09249 A31 2.09303 -0.00133 -0.00124 -0.01134 -0.01257 2.08046 A32 2.10363 0.00205 0.00837 -0.00176 0.00661 2.11024 A33 2.09743 0.00049 0.00275 -0.00404 -0.00129 2.09614 A34 2.09018 -0.00049 -0.00382 0.00671 0.00288 2.09307 A35 2.09558 -0.00000 0.00107 -0.00266 -0.00160 2.09398 A36 2.09703 0.00062 0.00239 -0.00242 -0.00002 2.09701 A37 2.09324 -0.00037 -0.00104 0.00001 -0.00104 2.09221 A38 2.09291 -0.00025 -0.00135 0.00241 0.00106 2.09396 A39 2.09236 0.00000 -0.00185 0.00442 0.00257 2.09492 A40 2.09654 0.00016 0.00194 -0.00345 -0.00150 2.09503 A41 2.09429 -0.00017 -0.00009 -0.00097 -0.00106 2.09323 A42 2.09037 -0.00062 -0.00365 0.00512 0.00147 2.09184 A43 2.09505 -0.00009 0.00059 -0.00336 -0.00277 2.09228 A44 2.09777 0.00071 0.00306 -0.00176 0.00130 2.09906 D1 0.00014 0.00002 0.00012 -0.00005 0.00008 0.00021 D2 3.14151 -0.00002 -0.00008 -0.00067 -0.00074 3.14077 D3 -3.14136 0.00004 0.00021 0.00040 0.00061 -3.14074 D4 0.00001 -0.00000 0.00001 -0.00021 -0.00020 -0.00019 D5 -0.00017 -0.00001 -0.00015 0.00112 0.00097 0.00080 D6 -3.14149 0.00002 0.00010 0.00077 0.00087 -3.14062 D7 3.14133 -0.00003 -0.00024 0.00067 0.00043 -3.14143 D8 0.00001 0.00001 0.00001 0.00032 0.00033 0.00034 D9 -0.00002 -0.00000 -0.00002 -0.00012 -0.00014 -0.00016 D10 3.14126 -0.00006 -0.00030 -0.00097 -0.00128 3.13998 D11 -3.14139 0.00003 0.00018 0.00050 0.00068 -3.14071 D12 -0.00011 -0.00002 -0.00010 -0.00036 -0.00046 -0.00057 D13 -0.00006 -0.00002 -0.00005 -0.00079 -0.00085 -0.00091 D14 3.14090 -0.00012 -0.00062 -0.00181 -0.00245 3.13846 D15 -3.14134 0.00004 0.00023 0.00006 0.00029 -3.14105 D16 -0.00038 -0.00006 -0.00034 -0.00096 -0.00131 -0.00169 D17 0.00002 0.00002 0.00002 0.00188 0.00190 0.00192 D18 3.14142 -0.00001 -0.00015 0.00083 0.00066 -3.14110 D19 -3.14094 0.00013 0.00059 0.00290 0.00349 -3.13745 D20 0.00046 0.00009 0.00042 0.00185 0.00225 0.00271 D21 0.00009 -0.00001 0.00008 -0.00204 -0.00196 -0.00186 D22 3.14141 -0.00004 -0.00017 -0.00169 -0.00185 3.13956 D23 -3.14131 0.00003 0.00025 -0.00101 -0.00078 3.14109 D24 0.00000 -0.00001 0.00000 -0.00066 -0.00067 -0.00067 D25 0.00361 0.00038 0.00327 -0.02720 -0.02421 -0.02059 D26 3.14090 0.00001 -0.00063 0.02762 0.02728 -3.11501 D27 -3.13817 0.00034 0.00310 -0.02823 -0.02542 3.11960 D28 -0.00088 -0.00002 -0.00080 0.02659 0.02607 0.02519 D29 3.13462 -0.00090 -0.00632 0.00541 -0.00153 3.13309 D30 -0.00273 -0.00057 -0.00247 -0.04875 -0.05061 -0.05333 D31 1.53464 -0.00318 -0.03277 0.32075 0.28798 1.82262 D32 3.13462 -0.00090 -0.00632 0.00541 -0.00153 3.13309 D33 -0.00273 -0.00057 -0.00247 -0.04875 -0.05061 -0.05333 D34 -3.13817 0.00034 0.00310 -0.02823 -0.02542 3.11960 D35 0.00361 0.00038 0.00327 -0.02720 -0.02421 -0.02059 D36 -0.00088 -0.00002 -0.00080 0.02659 0.02607 0.02519 D37 3.14090 0.00001 -0.00063 0.02762 0.02728 -3.11501 D38 -3.14131 0.00003 0.00025 -0.00101 -0.00078 3.14109 D39 0.00000 -0.00001 0.00000 -0.00066 -0.00067 -0.00067 D40 0.00009 -0.00001 0.00008 -0.00204 -0.00196 -0.00186 D41 3.14141 -0.00004 -0.00017 -0.00169 -0.00185 3.13956 D42 3.14142 -0.00001 -0.00015 0.00083 0.00066 -3.14110 D43 0.00046 0.00009 0.00042 0.00185 0.00225 0.00271 D44 0.00002 0.00002 0.00002 0.00188 0.00190 0.00192 D45 -3.14094 0.00013 0.00059 0.00290 0.00349 -3.13745 D46 -0.00017 -0.00001 -0.00015 0.00112 0.00097 0.00080 D47 3.14133 -0.00003 -0.00024 0.00067 0.00043 -3.14143 D48 -3.14149 0.00002 0.00010 0.00077 0.00087 -3.14062 D49 0.00001 0.00001 0.00001 0.00032 0.00033 0.00034 D50 0.00014 0.00002 0.00012 -0.00005 0.00008 0.00021 D51 3.14151 -0.00002 -0.00008 -0.00067 -0.00074 3.14077 D52 -3.14136 0.00004 0.00021 0.00040 0.00061 -3.14074 D53 0.00001 -0.00000 0.00001 -0.00021 -0.00020 -0.00019 D54 -0.00002 -0.00000 -0.00002 -0.00012 -0.00014 -0.00016 D55 3.14126 -0.00006 -0.00030 -0.00097 -0.00128 3.13998 D56 -3.14139 0.00003 0.00018 0.00050 0.00068 -3.14071 D57 -0.00011 -0.00002 -0.00010 -0.00036 -0.00046 -0.00057 D58 -0.00006 -0.00002 -0.00005 -0.00079 -0.00085 -0.00091 D59 3.14090 -0.00012 -0.00062 -0.00181 -0.00245 3.13846 D60 -3.14134 0.00004 0.00023 0.00006 0.00029 -3.14105 D61 -0.00038 -0.00006 -0.00034 -0.00096 -0.00131 -0.00169 Item Value Threshold Converged? Maximum Force 0.057028 0.000450 NO RMS Force 0.011071 0.000300 NO Maximum Displacement 0.574449 0.001800 NO RMS Displacement 0.188260 0.001200 NO Predicted change in Energy=-2.289934D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.335057 -0.052280 -0.108842 2 6 0 0.333736 0.091761 1.277426 3 6 0 1.537412 0.194122 1.971460 4 6 0 2.744103 0.152554 1.281742 5 6 0 2.746289 0.006598 -0.110631 6 6 0 1.537384 -0.094575 -0.803845 7 1 0 1.553646 -0.205142 -1.880354 8 6 0 4.002804 -0.044340 -0.895856 9 8 0 5.103044 0.097376 -0.063219 10 8 0 6.294753 0.035918 -0.822218 11 6 0 6.830248 1.307124 -0.967746 12 6 0 8.087178 1.255356 -1.752253 13 6 0 8.744273 2.460149 -2.014803 14 6 0 9.925816 2.459422 -2.745804 15 6 0 10.455057 1.259540 -3.217687 16 6 0 9.801646 0.056650 -2.958636 17 6 0 8.618755 0.050619 -2.227694 18 1 0 8.106599 -0.881022 -2.026758 19 1 0 10.214025 -0.875143 -3.327729 20 1 0 11.376944 1.263293 -3.788442 21 1 0 10.436105 3.393747 -2.949668 22 1 0 8.321218 3.384302 -1.642880 23 8 0 6.293399 2.279378 -0.547157 24 8 0 4.101435 -0.140156 -2.075463 25 1 0 3.681048 0.234616 1.816562 26 1 0 1.534202 0.307577 3.049256 27 1 0 -0.606699 0.125107 1.816053 28 1 0 -0.603098 -0.130874 -0.646063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393731 0.000000 3 C 2.415374 1.393197 0.000000 4 C 2.789118 2.411137 1.390518 0.000000 5 C 2.411951 2.784666 2.414882 1.400004 0.000000 6 C 1.389391 2.411467 2.790281 2.422172 1.397223 7 H 2.155592 3.398220 3.872486 3.397644 2.144563 8 C 3.751243 4.266584 3.789001 2.522901 1.482567 9 O 4.770553 4.954156 4.106460 2.715984 2.358979 10 O 6.002887 6.320232 5.519235 4.128846 3.619228 11 C 6.691278 6.980155 6.155633 4.805186 4.370896 12 C 8.031569 8.405282 7.608659 6.242576 5.725331 13 C 8.981086 9.337299 8.541898 7.224559 6.754376 14 C 10.258893 10.667717 9.886834 8.551010 8.031569 15 C 10.667717 11.136017 10.372404 8.996060 8.405282 16 C 9.886834 10.372404 9.624048 8.234010 7.608659 17 C 8.551010 8.996060 8.234010 6.843835 6.242576 18 H 8.047489 8.501843 7.765044 6.385203 5.761279 19 H 10.422684 10.943604 10.222933 8.837597 8.178892 20 H 11.712961 12.206062 11.451462 10.073056 9.465399 21 H 11.044301 11.438063 10.660293 9.358262 8.869396 22 H 8.828485 9.119697 8.322303 7.078265 6.696007 23 O 6.413313 6.605478 5.771580 4.523909 4.235336 24 O 4.249814 5.048881 4.802452 3.633023 2.391343 25 H 3.871065 3.393460 2.149607 1.081958 2.154029 26 H 3.397209 2.151064 1.083755 2.147556 3.397739 27 H 2.150254 1.084274 2.150844 3.393246 3.868939 28 H 1.083937 2.151054 3.396886 3.873050 3.394699 6 7 8 9 10 6 C 0.000000 7 H 1.082294 0.000000 8 C 2.467648 2.644517 0.000000 9 O 3.646821 3.998966 1.387046 0.000000 10 O 4.759194 4.863729 2.294535 1.414223 0.000000 11 C 5.477776 5.564380 3.134655 2.294535 1.387046 12 C 6.754376 6.696007 4.370896 3.619228 2.358979 13 C 7.741595 7.669875 5.477776 4.759194 3.646821 14 C 8.981086 8.828485 6.691278 6.002887 4.770553 15 C 9.337299 9.119697 6.980155 6.320232 4.954156 16 C 8.541898 8.322303 6.155633 5.519235 4.106460 17 C 7.224559 7.078265 4.805186 4.128846 2.715984 18 H 6.728195 6.589343 4.338215 3.719421 2.361035 19 H 9.069916 8.806019 6.721867 6.142064 4.740076 20 H 10.371527 10.114064 8.028380 7.389078 6.011123 21 H 9.795928 9.643315 7.577991 6.902115 5.740371 22 H 7.669875 7.664238 5.564380 4.863729 3.998966 23 O 5.321769 5.515026 3.281475 2.532246 2.260259 24 O 2.862420 2.556075 1.187595 2.260259 2.532246 25 H 3.401499 4.287938 2.745643 2.361035 3.719421 26 H 3.874032 4.956240 4.667093 4.740076 6.142064 27 H 3.392524 4.294133 5.350765 6.011123 7.389078 28 H 2.146596 2.486067 4.613482 5.740371 6.902115 11 12 13 14 15 11 C 0.000000 12 C 1.482567 0.000000 13 C 2.467648 1.397223 0.000000 14 C 3.751243 2.411951 1.389391 0.000000 15 C 4.266584 2.784666 2.411467 1.393731 0.000000 16 C 3.789001 2.414882 2.790281 2.415374 1.393197 17 C 2.522901 1.400004 2.422172 2.789118 2.411137 18 H 2.745643 2.154029 3.401499 3.871065 3.393460 19 H 4.667093 3.397739 3.874032 3.397209 2.151064 20 H 5.350765 3.868939 3.392524 2.150254 1.084274 21 H 4.613482 3.394699 2.146596 1.083937 2.151054 22 H 2.644517 2.144563 1.082294 2.155592 3.398220 23 O 1.187595 2.391343 2.862420 4.249814 5.048881 24 O 3.281475 4.235336 5.321769 6.413313 6.605478 25 H 4.338215 5.761279 6.728195 8.047489 8.501843 26 H 6.721867 8.178892 9.069916 10.422684 10.943604 27 H 8.028380 9.465399 10.371527 11.712961 12.206062 28 H 7.577991 8.869396 9.795928 11.044301 11.438063 16 17 18 19 20 16 C 0.000000 17 C 1.390518 0.000000 18 H 2.149607 1.081958 0.000000 19 H 1.083755 2.147556 2.476652 0.000000 20 H 2.150844 3.393246 4.289146 2.477407 0.000000 21 H 3.396886 3.873050 4.954999 4.291349 2.475390 22 H 3.872486 3.397644 4.287938 4.956240 4.294133 23 O 4.802452 3.633023 3.932562 5.749252 6.113983 24 O 5.771580 4.523909 4.073401 6.282685 7.605064 25 H 7.765044 6.385203 5.966679 8.388986 9.576067 26 H 10.222933 8.837597 8.388986 10.835317 12.022773 27 H 11.451462 10.073056 9.576067 12.022773 13.278311 28 H 10.660293 9.358262 8.850303 11.169396 12.463533 21 22 23 24 25 21 H 0.000000 22 H 2.486067 0.000000 23 O 4.916899 2.556075 0.000000 24 O 7.306214 5.515026 3.604799 0.000000 25 H 8.850303 6.589343 4.073401 3.932562 0.000000 26 H 11.169396 8.806019 6.282685 5.749252 2.476652 27 H 12.463533 10.114064 7.605064 6.113983 4.289146 28 H 11.814972 9.643315 7.306214 4.916899 4.954999 26 27 28 26 H 0.000000 27 H 2.477407 0.000000 28 H 4.291349 2.475390 0.000000 Stoichiometry C14H10O4 Framework group C2[X(C14H10O4)] Deg. of freedom 40 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.252891 5.123208 -0.810784 2 6 0 0.861749 5.500919 -0.064192 3 6 0 1.533992 4.560970 0.713999 4 6 0 1.093649 3.242445 0.747658 5 6 0 -0.026697 2.862541 -0.001014 6 6 0 -0.697944 3.807354 -0.781391 7 1 0 -1.561463 3.499567 -1.356684 8 6 0 -0.539586 1.471517 -0.001600 9 8 0 0.252891 0.660343 0.797069 10 8 0 -0.252891 -0.660343 0.797069 11 6 0 0.539586 -1.471517 -0.001600 12 6 0 0.026697 -2.862541 -0.001014 13 6 0 0.697944 -3.807354 -0.781391 14 6 0 0.252891 -5.123208 -0.810784 15 6 0 -0.861749 -5.500919 -0.064192 16 6 0 -1.533992 -4.560970 0.713999 17 6 0 -1.093649 -3.242445 0.747658 18 1 0 -1.614556 -2.508690 1.348401 19 1 0 -2.401421 -4.856357 1.292652 20 1 0 -1.206374 -6.528633 -0.090424 21 1 0 0.773316 -5.856652 -1.415877 22 1 0 1.561463 -3.499567 -1.356684 23 8 0 1.462417 -1.053555 -0.621335 24 8 0 -1.462417 1.053555 -0.621335 25 1 0 1.614556 2.508690 1.348401 26 1 0 2.401421 4.856357 1.292652 27 1 0 1.206374 6.528633 -0.090424 28 1 0 -0.773316 5.856652 -1.415877 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6646247 0.1621342 0.1572756 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 291 symmetry adapted cartesian basis functions of A symmetry. There are 291 symmetry adapted cartesian basis functions of B symmetry. There are 273 symmetry adapted basis functions of A symmetry. There are 273 symmetry adapted basis functions of B symmetry. 546 basis functions, 836 primitive gaussians, 582 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1175.7545747313 Hartrees. NAtoms= 28 NActive= 28 NUniq= 14 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 546 RedAO= T EigKep= 1.71D-06 NBF= 273 273 NBsUse= 546 1.00D-06 EigRej= -1.00D+00 NBFU= 273 273 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122252/Gau-1316995.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999989 0.000000 0.000000 0.004655 Ang= 0.53 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -840.596325026 A.U. after 14 cycles NFock= 14 Conv=0.89D-08 -V/T= 2.0037 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 0.000770040 0.000198575 0.000328201 2 6 0.000763245 -0.000063799 -0.000496122 3 6 0.000188692 0.000014326 -0.001395216 4 6 -0.001682631 -0.000274058 0.000202684 5 6 -0.000267668 -0.001742644 0.005114216 6 6 -0.000890141 -0.000246710 0.000668720 7 1 0.000549734 0.000008773 0.000092889 8 6 0.000148742 0.007840251 0.007414195 9 8 -0.004718141 -0.003412914 0.006498382 10 8 0.008058944 -0.003268693 -0.000711940 11 6 -0.000821241 -0.006495252 -0.008578998 12 6 0.003286594 -0.004295207 0.000114716 13 6 0.001080525 -0.000134058 -0.000338965 14 6 -0.000534702 -0.000669251 0.000079416 15 6 -0.000755361 0.000048031 0.000509777 16 6 -0.000752829 0.001113946 0.000418103 17 6 0.001486767 0.000665786 -0.000541931 18 1 0.000574493 0.000396502 -0.000410322 19 1 -0.000418977 0.000293906 0.000249266 20 1 -0.000395282 -0.000098124 0.000265401 21 1 -0.000487731 -0.000350829 0.000211622 22 1 -0.000376465 -0.000355311 0.000207222 23 8 -0.003501130 0.014195803 0.006015676 24 8 -0.001867190 -0.003459163 -0.015313879 25 1 -0.000806795 0.000068103 0.000007962 26 1 0.000275215 -0.000006382 -0.000498269 27 1 0.000460446 -0.000032203 -0.000152534 28 1 0.000632848 0.000060595 0.000039728 ------------------------------------------------------------------- Cartesian Forces: Max 0.015313879 RMS 0.003386128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015334922 RMS 0.002431096 Search for a local minimum. Step number 3 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.78D-02 DEPred=-2.29D-02 R= 7.75D-01 TightC=F SS= 1.41D+00 RLast= 4.43D-01 DXNew= 8.4853D-01 1.3280D+00 Trust test= 7.75D-01 RLast= 4.43D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00288 0.00293 0.00368 Eigenvalues --- 0.00369 0.00516 0.01294 0.01294 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.15979 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16007 Eigenvalues --- 0.21905 0.22000 0.22000 0.22000 0.22750 Eigenvalues --- 0.23479 0.23732 0.24984 0.24998 0.25000 Eigenvalues --- 0.25000 0.25000 0.25257 0.26641 0.28519 Eigenvalues --- 0.29832 0.32377 0.33591 0.34809 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34817 0.34892 0.38003 0.38284 Eigenvalues --- 0.38288 0.38435 0.38457 0.41763 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41791 Eigenvalues --- 0.45482 0.74643 0.78644 RFO step: Lambda=-5.11846224D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.08925. Iteration 1 RMS(Cart)= 0.26997269 RMS(Int)= 0.01702827 Iteration 2 RMS(Cart)= 0.07967409 RMS(Int)= 0.00438721 Iteration 3 RMS(Cart)= 0.00410477 RMS(Int)= 0.00429510 Iteration 4 RMS(Cart)= 0.00002113 RMS(Int)= 0.00429510 Iteration 5 RMS(Cart)= 0.00000027 RMS(Int)= 0.00429510 ClnCor: largest displacement from symmetrization is 3.82D-10 for atom 25. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63377 -0.00132 0.00231 -0.00763 -0.00532 2.62845 R2 2.62557 -0.00186 0.00236 -0.00888 -0.00652 2.61905 R3 2.04834 -0.00057 0.00033 -0.00221 -0.00188 2.04647 R4 2.63276 -0.00121 0.00216 -0.00708 -0.00492 2.62784 R5 2.04898 -0.00048 0.00035 -0.00199 -0.00164 2.04734 R6 2.62770 -0.00189 0.00231 -0.00883 -0.00652 2.62118 R7 2.04800 -0.00050 0.00039 -0.00213 -0.00174 2.04626 R8 2.64562 -0.00103 0.00149 -0.00524 -0.00375 2.64187 R9 2.04460 -0.00069 0.00064 -0.00315 -0.00251 2.04210 R10 2.64037 -0.00100 0.00148 -0.00517 -0.00369 2.63668 R11 2.80165 0.00201 0.00383 -0.00228 0.00155 2.80319 R12 2.04524 -0.00008 0.00053 -0.00135 -0.00082 2.04442 R13 2.62114 0.00352 0.01107 -0.01356 -0.00249 2.61865 R14 2.24423 0.01533 0.00768 0.00410 0.01178 2.25601 R15 2.67249 0.00673 0.00380 0.00859 0.01239 2.68488 R16 2.62114 0.00352 0.01107 -0.01356 -0.00249 2.61865 R17 2.80165 0.00201 0.00383 -0.00228 0.00155 2.80319 R18 2.24423 0.01533 0.00768 0.00410 0.01178 2.25601 R19 2.64037 -0.00100 0.00148 -0.00517 -0.00369 2.63668 R20 2.64562 -0.00103 0.00149 -0.00524 -0.00375 2.64187 R21 2.62557 -0.00186 0.00236 -0.00888 -0.00652 2.61905 R22 2.04524 -0.00008 0.00053 -0.00135 -0.00082 2.04442 R23 2.63377 -0.00132 0.00231 -0.00763 -0.00532 2.62845 R24 2.04834 -0.00057 0.00033 -0.00221 -0.00188 2.04647 R25 2.63276 -0.00121 0.00216 -0.00708 -0.00492 2.62784 R26 2.04898 -0.00048 0.00035 -0.00199 -0.00164 2.04734 R27 2.62770 -0.00189 0.00231 -0.00883 -0.00652 2.62118 R28 2.04800 -0.00050 0.00039 -0.00213 -0.00174 2.04626 R29 2.04460 -0.00069 0.00064 -0.00315 -0.00251 2.04210 A1 2.09614 -0.00024 0.00011 -0.00124 -0.00112 2.09502 A2 2.09398 0.00041 0.00014 0.00187 0.00202 2.09600 A3 2.09307 -0.00016 -0.00026 -0.00064 -0.00089 2.09217 A4 2.09701 -0.00001 0.00000 -0.00008 -0.00008 2.09693 A5 2.09221 0.00010 0.00009 0.00038 0.00048 2.09268 A6 2.09396 -0.00009 -0.00009 -0.00030 -0.00040 2.09357 A7 2.09492 0.00036 -0.00023 0.00186 0.00163 2.09656 A8 2.09503 0.00010 0.00013 0.00063 0.00077 2.09580 A9 2.09323 -0.00046 0.00010 -0.00250 -0.00240 2.09082 A10 2.09184 -0.00029 -0.00013 -0.00095 -0.00109 2.09075 A11 2.09906 -0.00028 -0.00012 -0.00145 -0.00158 2.09749 A12 2.09228 0.00057 0.00025 0.00240 0.00264 2.09492 A13 2.09397 -0.00013 0.00078 -0.00186 -0.00108 2.09289 A14 2.13135 0.00342 -0.00233 0.01729 0.01495 2.14631 A15 2.05786 -0.00329 0.00156 -0.01543 -0.01388 2.04398 A16 2.09249 0.00031 -0.00053 0.00227 0.00174 2.09423 A17 2.11024 0.00041 -0.00059 0.00403 0.00343 2.11368 A18 2.08046 -0.00072 0.00112 -0.00630 -0.00518 2.07528 A19 1.92925 -0.00362 0.00861 -0.02707 -0.03831 1.89094 A20 2.21334 -0.00170 -0.00658 0.01320 -0.01296 2.20038 A21 2.13960 0.00546 -0.00194 0.02910 0.00646 2.14606 A22 1.91963 0.00403 0.00682 -0.00120 0.00563 1.92526 A23 1.91963 0.00403 0.00682 -0.00120 0.00563 1.92526 A24 1.92925 -0.00362 0.00861 -0.02707 -0.03831 1.89094 A25 2.13960 0.00546 -0.00194 0.02910 0.00646 2.14606 A26 2.21334 -0.00170 -0.00658 0.01320 -0.01296 2.20038 A27 2.05786 -0.00329 0.00156 -0.01543 -0.01388 2.04398 A28 2.13135 0.00342 -0.00233 0.01729 0.01495 2.14631 A29 2.09397 -0.00013 0.00078 -0.00186 -0.00108 2.09289 A30 2.09249 0.00031 -0.00053 0.00227 0.00174 2.09423 A31 2.08046 -0.00072 0.00112 -0.00630 -0.00518 2.07528 A32 2.11024 0.00041 -0.00059 0.00403 0.00343 2.11368 A33 2.09614 -0.00024 0.00011 -0.00124 -0.00112 2.09502 A34 2.09307 -0.00016 -0.00026 -0.00064 -0.00089 2.09217 A35 2.09398 0.00041 0.00014 0.00187 0.00202 2.09600 A36 2.09701 -0.00001 0.00000 -0.00008 -0.00008 2.09693 A37 2.09221 0.00010 0.00009 0.00038 0.00048 2.09268 A38 2.09396 -0.00009 -0.00009 -0.00030 -0.00040 2.09357 A39 2.09492 0.00036 -0.00023 0.00186 0.00163 2.09656 A40 2.09503 0.00010 0.00013 0.00063 0.00077 2.09580 A41 2.09323 -0.00046 0.00010 -0.00250 -0.00240 2.09082 A42 2.09184 -0.00029 -0.00013 -0.00095 -0.00109 2.09075 A43 2.09228 0.00057 0.00025 0.00240 0.00264 2.09492 A44 2.09906 -0.00028 -0.00012 -0.00145 -0.00158 2.09749 D1 0.00021 0.00002 -0.00001 0.00097 0.00096 0.00118 D2 3.14077 0.00001 0.00007 -0.00005 0.00002 3.14079 D3 -3.14074 0.00003 -0.00005 0.00143 0.00138 -3.13937 D4 -0.00019 0.00001 0.00002 0.00042 0.00044 0.00024 D5 0.00080 -0.00005 -0.00009 -0.00171 -0.00180 -0.00101 D6 -3.14062 0.00003 -0.00008 0.00146 0.00138 -3.13923 D7 -3.14143 -0.00006 -0.00004 -0.00217 -0.00222 3.13954 D8 0.00034 0.00002 -0.00003 0.00100 0.00097 0.00131 D9 -0.00016 -0.00003 0.00001 -0.00114 -0.00112 -0.00128 D10 3.13998 -0.00004 0.00011 -0.00208 -0.00197 3.13801 D11 -3.14071 -0.00001 -0.00006 -0.00012 -0.00018 -3.14089 D12 -0.00057 -0.00002 0.00004 -0.00107 -0.00103 -0.00160 D13 -0.00091 0.00006 0.00008 0.00205 0.00212 0.00121 D14 3.13846 -0.00007 0.00022 -0.00397 -0.00375 3.13470 D15 -3.14105 0.00007 -0.00003 0.00299 0.00296 -3.13809 D16 -0.00169 -0.00006 0.00012 -0.00303 -0.00291 -0.00460 D17 0.00192 -0.00009 -0.00017 -0.00280 -0.00296 -0.00104 D18 -3.14110 -0.00015 -0.00006 -0.00630 -0.00638 3.13570 D19 -3.13745 0.00004 -0.00031 0.00321 0.00291 -3.13454 D20 0.00271 -0.00002 -0.00020 -0.00030 -0.00051 0.00220 D21 -0.00186 0.00009 0.00017 0.00263 0.00280 0.00094 D22 3.13956 0.00001 0.00017 -0.00049 -0.00031 3.13924 D23 3.14109 0.00014 0.00007 0.00596 0.00600 -3.13609 D24 -0.00067 0.00006 0.00006 0.00284 0.00289 0.00222 D25 -0.02059 0.00185 0.00216 0.20097 0.20041 0.17982 D26 -3.11501 -0.00155 -0.00243 -0.16243 -0.16215 3.00602 D27 3.11960 0.00180 0.00227 0.19754 0.19709 -2.96649 D28 0.02519 -0.00160 -0.00233 -0.16586 -0.16547 -0.14029 D29 3.13309 -0.00246 0.00014 -0.28894 -0.28831 2.84477 D30 -0.05333 0.00056 0.00452 0.05593 0.05996 0.00662 D31 1.82262 -0.00265 -0.02570 -0.15475 -0.18045 1.64217 D32 3.13309 -0.00246 0.00014 -0.28894 -0.28831 2.84477 D33 -0.05333 0.00056 0.00452 0.05593 0.05996 0.00662 D34 3.11960 0.00180 0.00227 0.19754 0.19709 -2.96649 D35 -0.02059 0.00185 0.00216 0.20097 0.20041 0.17982 D36 0.02519 -0.00160 -0.00233 -0.16586 -0.16547 -0.14029 D37 -3.11501 -0.00155 -0.00243 -0.16243 -0.16215 3.00602 D38 3.14109 0.00014 0.00007 0.00596 0.00600 -3.13609 D39 -0.00067 0.00006 0.00006 0.00284 0.00289 0.00222 D40 -0.00186 0.00009 0.00017 0.00263 0.00280 0.00094 D41 3.13956 0.00001 0.00017 -0.00049 -0.00031 3.13924 D42 -3.14110 -0.00015 -0.00006 -0.00630 -0.00638 3.13570 D43 0.00271 -0.00002 -0.00020 -0.00030 -0.00051 0.00220 D44 0.00192 -0.00009 -0.00017 -0.00280 -0.00296 -0.00104 D45 -3.13745 0.00004 -0.00031 0.00321 0.00291 -3.13454 D46 0.00080 -0.00005 -0.00009 -0.00171 -0.00180 -0.00101 D47 -3.14143 -0.00006 -0.00004 -0.00217 -0.00222 3.13954 D48 -3.14062 0.00003 -0.00008 0.00146 0.00138 -3.13923 D49 0.00034 0.00002 -0.00003 0.00100 0.00097 0.00131 D50 0.00021 0.00002 -0.00001 0.00097 0.00096 0.00118 D51 3.14077 0.00001 0.00007 -0.00005 0.00002 3.14079 D52 -3.14074 0.00003 -0.00005 0.00143 0.00138 -3.13937 D53 -0.00019 0.00001 0.00002 0.00042 0.00044 0.00024 D54 -0.00016 -0.00003 0.00001 -0.00114 -0.00112 -0.00128 D55 3.13998 -0.00004 0.00011 -0.00208 -0.00197 3.13801 D56 -3.14071 -0.00001 -0.00006 -0.00012 -0.00018 -3.14089 D57 -0.00057 -0.00002 0.00004 -0.00107 -0.00103 -0.00160 D58 -0.00091 0.00006 0.00008 0.00205 0.00212 0.00121 D59 3.13846 -0.00007 0.00022 -0.00397 -0.00375 3.13470 D60 -3.14105 0.00007 -0.00003 0.00299 0.00296 -3.13809 D61 -0.00169 -0.00006 0.00012 -0.00303 -0.00291 -0.00460 Item Value Threshold Converged? Maximum Force 0.015335 0.000450 NO RMS Force 0.002431 0.000300 NO Maximum Displacement 1.048553 0.001800 NO RMS Displacement 0.327432 0.001200 NO Predicted change in Energy=-4.026841D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.314524 -0.250136 0.050947 2 6 0 0.428058 -0.248933 1.437222 3 6 0 1.660550 -0.013859 2.036768 4 6 0 2.782109 0.218889 1.254530 5 6 0 2.669455 0.217890 -0.138940 6 6 0 1.431030 -0.018176 -0.736731 7 1 0 1.362055 -0.013055 -1.816378 8 6 0 3.819828 0.465619 -1.042106 9 8 0 4.980229 0.449245 -0.284842 10 8 0 6.114964 0.289257 -1.124720 11 6 0 6.649173 1.525267 -1.452053 12 6 0 8.026900 1.318290 -1.961431 13 6 0 8.814900 2.455204 -2.143797 14 6 0 10.109334 2.331308 -2.623295 15 6 0 10.623857 1.073992 -2.921744 16 6 0 9.841562 -0.061476 -2.741525 17 6 0 8.545300 0.055182 -2.261882 18 1 0 7.934442 -0.826049 -2.127538 19 1 0 10.242042 -1.039503 -2.977349 20 1 0 11.635758 0.979712 -3.297159 21 1 0 10.718615 3.215162 -2.765924 22 1 0 8.396570 3.424693 -1.908187 23 8 0 6.193370 2.555253 -1.056332 24 8 0 3.818039 0.350816 -2.230398 25 1 0 3.739041 0.407973 1.719603 26 1 0 1.747088 -0.009870 3.116132 27 1 0 -0.446288 -0.429764 2.050890 28 1 0 -0.646124 -0.431256 -0.415010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390916 0.000000 3 C 2.410621 1.390594 0.000000 4 C 2.785241 2.407029 1.387069 0.000000 5 C 2.408486 2.779581 2.409419 1.398017 0.000000 6 C 1.385940 2.405259 2.782983 2.418002 1.395269 7 H 2.154166 3.393214 3.864691 3.391287 2.139259 8 C 3.740885 4.261661 3.791021 2.532247 1.483387 9 O 4.729766 4.916830 4.077329 2.693412 2.326906 10 O 5.942915 6.260518 5.470712 4.095572 3.584465 11 C 6.748247 7.085052 6.279103 4.897592 4.389950 12 C 8.123445 8.470503 7.634830 6.249714 5.764943 13 C 9.186520 9.511844 8.646278 7.276284 6.840433 14 C 10.476341 10.810760 9.929650 8.555003 8.123445 15 C 10.810760 11.167140 10.301026 8.925552 8.470503 16 C 9.929650 10.301026 9.474351 8.116831 7.634830 17 C 8.555003 8.925552 8.116831 6.753247 6.249714 18 H 7.946107 8.329848 7.573825 6.251146 5.724022 19 H 10.409096 10.790168 9.991763 8.668504 8.184234 20 H 11.869822 12.228510 11.355295 9.984179 9.536735 21 H 11.322021 11.643108 10.748999 9.387750 8.981852 22 H 9.091867 9.390659 8.529964 7.197371 6.798064 23 O 6.607352 6.878960 6.059213 4.736601 4.326991 24 O 4.223778 5.030219 4.795462 3.638033 2.389794 25 H 3.865855 3.387310 2.144449 1.080632 2.152749 26 H 3.391950 2.148426 1.082835 2.142232 3.390889 27 H 2.147294 1.083406 2.147543 3.387843 3.862986 28 H 1.082943 2.148923 3.392076 3.868182 3.389789 6 7 8 9 10 6 C 0.000000 7 H 1.081860 0.000000 8 C 2.456352 2.620930 0.000000 9 O 3.608254 3.956072 1.385730 0.000000 10 O 4.710019 4.812476 2.303384 1.420779 0.000000 11 C 5.488435 5.518404 3.048951 2.303384 1.385730 12 C 6.840433 6.798064 4.389950 3.584465 2.326906 13 C 7.913215 7.857761 5.488435 4.710019 3.608254 14 C 9.186520 9.091867 6.748247 5.942915 4.729766 15 C 9.511844 9.390659 7.085052 6.260518 4.916830 16 C 8.646278 8.529964 6.279103 5.470712 4.077329 17 C 7.276284 7.197371 4.897592 4.095572 2.693412 18 H 6.699356 6.629785 4.447091 3.708002 2.357977 19 H 9.148628 9.014190 6.874256 6.095296 4.714935 20 H 10.568256 10.427237 8.150970 7.324719 5.972888 21 H 10.041481 9.943251 7.623962 6.836310 5.696322 22 H 7.857761 7.830131 5.518404 4.812476 3.956072 23 O 5.422598 5.524082 3.162353 2.549937 2.268383 24 O 2.839896 2.517076 1.193827 2.268383 2.549937 25 H 3.397366 4.281412 2.763491 2.357977 3.708002 26 H 3.865814 4.947517 4.670469 4.714935 6.095296 27 H 3.385935 4.289465 5.344911 5.972888 7.324719 28 H 2.142128 2.484252 4.598083 5.696322 6.836310 11 12 13 14 15 11 C 0.000000 12 C 1.483387 0.000000 13 C 2.456352 1.395269 0.000000 14 C 3.740885 2.408486 1.385940 0.000000 15 C 4.261661 2.779581 2.405259 1.390916 0.000000 16 C 3.791021 2.409419 2.782983 2.410621 1.390594 17 C 2.532247 1.398017 2.418002 2.785241 2.407029 18 H 2.763491 2.152749 3.397366 3.865855 3.387310 19 H 4.670469 3.390889 3.865814 3.391950 2.148426 20 H 5.344911 3.862986 3.385935 2.147294 1.083406 21 H 4.598083 3.389789 2.142128 1.082943 2.148923 22 H 2.620930 2.139259 1.081860 2.154166 3.393214 23 O 1.193827 2.389794 2.839896 4.223778 5.030219 24 O 3.162353 4.326991 5.422598 6.607352 6.878960 25 H 4.447091 5.724022 6.699356 7.946107 8.329848 26 H 6.874256 8.184234 9.148628 10.409096 10.790168 27 H 8.150970 9.536735 10.568256 11.869822 12.228510 28 H 7.623962 8.981852 10.041481 11.322021 11.643108 16 17 18 19 20 16 C 0.000000 17 C 1.387069 0.000000 18 H 2.144449 1.080632 0.000000 19 H 1.082835 2.142232 2.468351 0.000000 20 H 2.147543 3.387843 4.281183 2.474258 0.000000 21 H 3.392076 3.868182 4.948793 4.286490 2.473984 22 H 3.864691 3.391287 4.281412 4.947517 4.289465 23 O 4.795462 3.638033 3.951205 5.744939 6.092882 24 O 6.059213 4.736601 4.282565 6.615039 7.915189 25 H 7.573825 6.251146 5.824491 8.151415 9.372990 26 H 9.991763 8.668504 8.151415 10.504994 11.827737 27 H 11.355295 9.984179 9.372990 11.827737 13.287741 28 H 10.748999 9.387750 8.758695 11.202130 12.694181 21 22 23 24 25 21 H 0.000000 22 H 2.484252 0.000000 23 O 4.882215 2.517076 0.000000 24 O 7.490609 5.524082 3.446763 0.000000 25 H 8.758695 6.629785 4.282565 3.951205 0.000000 26 H 11.202130 9.014190 6.615039 5.744939 2.468351 27 H 12.694181 10.427237 7.915189 6.092882 4.281183 28 H 12.164722 9.943251 7.490609 4.882215 4.948793 26 27 28 26 H 0.000000 27 H 2.474258 0.000000 28 H 4.286490 2.473984 0.000000 Stoichiometry C14H10O4 Framework group C2[X(C14H10O4)] Deg. of freedom 40 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.440180 5.219643 -0.474377 2 6 0 0.576748 5.553703 0.413829 3 6 0 1.304209 4.554105 1.050504 4 6 0 1.017510 3.219667 0.803436 5 6 0 -0.004394 2.882468 -0.089010 6 6 0 -0.731901 3.888324 -0.726005 7 1 0 -1.517670 3.608936 -1.415159 8 6 0 -0.365342 1.480051 -0.410536 9 8 0 0.297262 0.645204 0.475033 10 8 0 -0.297262 -0.645204 0.475033 11 6 0 0.365342 -1.480051 -0.410536 12 6 0 0.004394 -2.882468 -0.089010 13 6 0 0.731901 -3.888324 -0.726005 14 6 0 0.440180 -5.219643 -0.474377 15 6 0 -0.576748 -5.553703 0.413829 16 6 0 -1.304209 -4.554105 1.050504 17 6 0 -1.017510 -3.219667 0.803436 18 1 0 -1.586490 -2.442176 1.292858 19 1 0 -2.097875 -4.815355 1.739252 20 1 0 -0.803460 -6.595110 0.608361 21 1 0 1.004778 -5.998795 -0.971285 22 1 0 1.517670 -3.608936 -1.415159 23 8 0 1.304209 -1.126536 -1.057668 24 8 0 -1.304209 1.126536 -1.057668 25 1 0 1.586490 2.442176 1.292858 26 1 0 2.097875 4.815355 1.739252 27 1 0 0.803460 6.595110 0.608361 28 1 0 -1.004778 5.998795 -0.971285 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7153910 0.1584977 0.1565530 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 291 symmetry adapted cartesian basis functions of A symmetry. There are 291 symmetry adapted cartesian basis functions of B symmetry. There are 273 symmetry adapted basis functions of A symmetry. There are 273 symmetry adapted basis functions of B symmetry. 546 basis functions, 836 primitive gaussians, 582 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1175.7421083820 Hartrees. NAtoms= 28 NActive= 28 NUniq= 14 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 546 RedAO= T EigKep= 1.30D-06 NBF= 273 273 NBsUse= 546 1.00D-06 EigRej= -1.00D+00 NBFU= 273 273 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122252/Gau-1316995.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999906 -0.000000 -0.000000 -0.013706 Ang= -1.57 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -840.587029236 A.U. after 15 cycles NFock= 15 Conv=0.31D-08 -V/T= 2.0037 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 -0.001128794 -0.001144397 -0.000307330 2 6 -0.001155204 -0.000066685 0.000618178 3 6 0.000059975 -0.000768537 0.000801700 4 6 0.000429098 0.001484448 -0.000336360 5 6 -0.005942742 0.012165816 0.001891288 6 6 -0.000651366 0.001439058 -0.000841476 7 1 0.000062411 0.000128344 -0.000189494 8 6 0.002766546 -0.039549147 0.004978307 9 8 0.000695813 0.006888435 -0.001891537 10 8 -0.004785137 0.001290213 -0.005191380 11 6 0.019855335 -0.005694613 0.034203939 12 6 -0.000806900 0.001333467 -0.013582010 13 6 -0.000595375 0.001054423 -0.001317942 14 6 0.001285717 0.000830553 0.000579127 15 6 0.001167425 0.000042245 -0.000597011 16 6 0.000686433 -0.000724280 0.000491117 17 6 -0.001209696 0.000076747 -0.001015675 18 1 0.000058372 -0.000363867 -0.000207552 19 1 0.000039089 -0.000239648 0.000109165 20 1 0.000113350 -0.000084546 -0.000151819 21 1 0.000128161 0.000159535 0.000145176 22 1 -0.000193034 0.000132901 -0.000036750 23 8 -0.008978348 0.006408213 -0.012459999 24 8 -0.001865683 0.015279849 -0.006322415 25 1 0.000048282 0.000150560 0.000392282 26 1 0.000137777 -0.000114085 0.000197176 27 1 -0.000108479 0.000074804 0.000160256 28 1 -0.000113025 -0.000189806 -0.000118960 ------------------------------------------------------------------- Cartesian Forces: Max 0.039549147 RMS 0.007110799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013377507 RMS 0.003776840 Search for a local minimum. Step number 4 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 DE= 9.30D-03 DEPred=-4.03D-03 R=-2.31D+00 Trust test=-2.31D+00 RLast= 6.91D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00369 0.00370 0.00465 Eigenvalues --- 0.00757 0.01293 0.01293 0.01760 0.01764 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.06610 Eigenvalues --- 0.15706 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.19156 0.22000 0.22000 0.22000 0.22050 Eigenvalues --- 0.23445 0.23478 0.24238 0.24274 0.25000 Eigenvalues --- 0.25000 0.25000 0.25088 0.26669 0.28519 Eigenvalues --- 0.29959 0.32377 0.32712 0.34770 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34881 0.36241 0.38273 Eigenvalues --- 0.38275 0.38408 0.38447 0.41743 0.41789 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41791 Eigenvalues --- 0.45543 0.66063 0.74643 RFO step: Lambda=-3.36322253D-03 EMin= 2.35959681D-03 Quartic linear search produced a step of -0.80604. Iteration 1 RMS(Cart)= 0.27000780 RMS(Int)= 0.01920641 Iteration 2 RMS(Cart)= 0.07830384 RMS(Int)= 0.00155227 Iteration 3 RMS(Cart)= 0.00342872 RMS(Int)= 0.00065778 Iteration 4 RMS(Cart)= 0.00000740 RMS(Int)= 0.00065778 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00065778 ClnCor: largest displacement from symmetrization is 4.25D-10 for atom 28. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62845 0.00103 0.00429 -0.00472 -0.00043 2.62802 R2 2.61905 0.00155 0.00526 -0.00655 -0.00129 2.61776 R3 2.04647 0.00018 0.00151 -0.00251 -0.00100 2.04547 R4 2.62784 0.00124 0.00397 -0.00438 -0.00041 2.62743 R5 2.04734 0.00017 0.00132 -0.00209 -0.00077 2.04657 R6 2.62118 0.00144 0.00525 -0.00665 -0.00140 2.61978 R7 2.04626 0.00021 0.00140 -0.00217 -0.00077 2.04549 R8 2.64187 0.00075 0.00303 -0.00385 -0.00082 2.64104 R9 2.04210 0.00024 0.00202 -0.00291 -0.00089 2.04120 R10 2.63668 0.00175 0.00298 -0.00347 -0.00050 2.63618 R11 2.80319 0.00567 -0.00125 0.01090 0.00965 2.81284 R12 2.04442 0.00019 0.00066 -0.00052 0.00014 2.04456 R13 2.61865 0.00561 0.00201 0.01672 0.01873 2.63737 R14 2.25601 0.00483 -0.00949 0.03139 0.02190 2.27791 R15 2.68488 0.00436 -0.00999 0.02723 0.01724 2.70212 R16 2.61865 0.00561 0.00201 0.01672 0.01873 2.63737 R17 2.80319 0.00567 -0.00125 0.01090 0.00965 2.81284 R18 2.25601 0.00483 -0.00949 0.03139 0.02190 2.27791 R19 2.63668 0.00175 0.00298 -0.00347 -0.00050 2.63618 R20 2.64187 0.00075 0.00303 -0.00385 -0.00082 2.64104 R21 2.61905 0.00155 0.00526 -0.00655 -0.00129 2.61776 R22 2.04442 0.00019 0.00066 -0.00052 0.00014 2.04456 R23 2.62845 0.00103 0.00429 -0.00472 -0.00043 2.62802 R24 2.04647 0.00018 0.00151 -0.00251 -0.00100 2.04547 R25 2.62784 0.00124 0.00397 -0.00438 -0.00041 2.62743 R26 2.04734 0.00017 0.00132 -0.00209 -0.00077 2.04657 R27 2.62118 0.00144 0.00525 -0.00665 -0.00140 2.61978 R28 2.04626 0.00021 0.00140 -0.00217 -0.00077 2.04549 R29 2.04210 0.00024 0.00202 -0.00291 -0.00089 2.04120 A1 2.09502 -0.00018 0.00090 -0.00156 -0.00065 2.09436 A2 2.09600 0.00013 -0.00162 0.00363 0.00201 2.09800 A3 2.09217 0.00005 0.00072 -0.00207 -0.00135 2.09082 A4 2.09693 -0.00027 0.00007 -0.00025 -0.00019 2.09675 A5 2.09268 0.00022 -0.00038 0.00110 0.00071 2.09339 A6 2.09357 0.00006 0.00032 -0.00085 -0.00053 2.09304 A7 2.09656 0.00039 -0.00132 0.00237 0.00105 2.09761 A8 2.09580 -0.00010 -0.00062 0.00151 0.00090 2.09670 A9 2.09082 -0.00030 0.00194 -0.00389 -0.00195 2.08887 A10 2.09075 0.00012 0.00088 -0.00205 -0.00117 2.08958 A11 2.09749 -0.00038 0.00127 -0.00297 -0.00169 2.09579 A12 2.09492 0.00026 -0.00213 0.00498 0.00286 2.09778 A13 2.09289 -0.00054 0.00087 -0.00033 0.00054 2.09343 A14 2.14631 0.00096 -0.01205 0.02030 0.00825 2.15456 A15 2.04398 -0.00042 0.01119 -0.01999 -0.00880 2.03519 A16 2.09423 0.00047 -0.00140 0.00181 0.00041 2.09464 A17 2.11368 -0.00014 -0.00277 0.00460 0.00183 2.11551 A18 2.07528 -0.00034 0.00418 -0.00641 -0.00224 2.07304 A19 1.89094 0.00850 0.03088 -0.01453 0.01525 1.90620 A20 2.20038 0.00037 0.01045 -0.00506 0.00434 2.20473 A21 2.14606 -0.00228 -0.00521 0.03231 0.02597 2.17203 A22 1.92526 0.00674 -0.00454 0.02282 0.01828 1.94355 A23 1.92526 0.00674 -0.00454 0.02282 0.01828 1.94355 A24 1.89094 0.00850 0.03088 -0.01453 0.01525 1.90620 A25 2.14606 -0.00228 -0.00521 0.03231 0.02597 2.17203 A26 2.20038 0.00037 0.01045 -0.00506 0.00434 2.20473 A27 2.04398 -0.00042 0.01119 -0.01999 -0.00880 2.03519 A28 2.14631 0.00096 -0.01205 0.02030 0.00825 2.15456 A29 2.09289 -0.00054 0.00087 -0.00033 0.00054 2.09343 A30 2.09423 0.00047 -0.00140 0.00181 0.00041 2.09464 A31 2.07528 -0.00034 0.00418 -0.00641 -0.00224 2.07304 A32 2.11368 -0.00014 -0.00277 0.00460 0.00183 2.11551 A33 2.09502 -0.00018 0.00090 -0.00156 -0.00065 2.09436 A34 2.09217 0.00005 0.00072 -0.00207 -0.00135 2.09082 A35 2.09600 0.00013 -0.00162 0.00363 0.00201 2.09800 A36 2.09693 -0.00027 0.00007 -0.00025 -0.00019 2.09675 A37 2.09268 0.00022 -0.00038 0.00110 0.00071 2.09339 A38 2.09357 0.00006 0.00032 -0.00085 -0.00053 2.09304 A39 2.09656 0.00039 -0.00132 0.00237 0.00105 2.09761 A40 2.09580 -0.00010 -0.00062 0.00151 0.00090 2.09670 A41 2.09082 -0.00030 0.00194 -0.00389 -0.00195 2.08887 A42 2.09075 0.00012 0.00088 -0.00205 -0.00117 2.08958 A43 2.09492 0.00026 -0.00213 0.00498 0.00286 2.09778 A44 2.09749 -0.00038 0.00127 -0.00297 -0.00169 2.09579 D1 0.00118 -0.00007 -0.00078 0.00079 0.00002 0.00119 D2 3.14079 -0.00007 -0.00002 -0.00049 -0.00051 3.14028 D3 -3.13937 -0.00004 -0.00111 0.00159 0.00048 -3.13889 D4 0.00024 -0.00004 -0.00035 0.00030 -0.00005 0.00019 D5 -0.00101 0.00038 0.00145 0.00055 0.00201 0.00100 D6 -3.13923 -0.00011 -0.00112 0.00085 -0.00027 -3.13950 D7 3.13954 0.00035 0.00179 -0.00024 0.00155 3.14109 D8 0.00131 -0.00014 -0.00078 0.00006 -0.00073 0.00059 D9 -0.00128 0.00002 0.00091 -0.00146 -0.00056 -0.00184 D10 3.13801 0.00003 0.00159 -0.00245 -0.00086 3.13715 D11 -3.14089 0.00002 0.00015 -0.00018 -0.00003 -3.14093 D12 -0.00160 0.00003 0.00083 -0.00116 -0.00033 -0.00193 D13 0.00121 -0.00029 -0.00171 0.00078 -0.00093 0.00028 D14 3.13470 0.00013 0.00303 -0.00406 -0.00103 3.13367 D15 -3.13809 -0.00030 -0.00239 0.00175 -0.00064 -3.13872 D16 -0.00460 0.00012 0.00235 -0.00308 -0.00074 -0.00534 D17 -0.00104 0.00060 0.00239 0.00057 0.00295 0.00191 D18 3.13570 0.00073 0.00514 -0.00283 0.00233 3.13803 D19 -3.13454 0.00019 -0.00235 0.00543 0.00308 -3.13147 D20 0.00220 0.00031 0.00041 0.00203 0.00245 0.00466 D21 0.00094 -0.00065 -0.00226 -0.00123 -0.00350 -0.00255 D22 3.13924 -0.00016 0.00025 -0.00150 -0.00126 3.13798 D23 -3.13609 -0.00077 -0.00484 0.00187 -0.00296 -3.13904 D24 0.00222 -0.00029 -0.00233 0.00159 -0.00073 0.00149 D25 0.17982 -0.01086 -0.16154 0.00656 -0.15354 0.02628 D26 3.00602 0.01094 0.13070 0.05489 0.18415 -3.09301 D27 -2.96649 -0.01074 -0.15887 0.00330 -0.15413 -3.12062 D28 -0.14029 0.01106 0.13338 0.05163 0.18357 0.04328 D29 2.84477 0.01338 0.23239 -0.06536 0.16996 3.01473 D30 0.00662 -0.00809 -0.04833 -0.10403 -0.15528 -0.14866 D31 1.64217 -0.00115 0.14545 -0.40842 -0.26297 1.37920 D32 2.84477 0.01338 0.23239 -0.06536 0.16996 3.01473 D33 0.00662 -0.00809 -0.04833 -0.10403 -0.15528 -0.14866 D34 -2.96649 -0.01074 -0.15887 0.00330 -0.15413 -3.12062 D35 0.17982 -0.01086 -0.16154 0.00656 -0.15354 0.02628 D36 -0.14029 0.01106 0.13338 0.05163 0.18357 0.04328 D37 3.00602 0.01094 0.13070 0.05489 0.18415 -3.09301 D38 -3.13609 -0.00077 -0.00484 0.00187 -0.00296 -3.13904 D39 0.00222 -0.00029 -0.00233 0.00159 -0.00073 0.00149 D40 0.00094 -0.00065 -0.00226 -0.00123 -0.00350 -0.00255 D41 3.13924 -0.00016 0.00025 -0.00150 -0.00126 3.13798 D42 3.13570 0.00073 0.00514 -0.00283 0.00233 3.13803 D43 0.00220 0.00031 0.00041 0.00203 0.00245 0.00466 D44 -0.00104 0.00060 0.00239 0.00057 0.00295 0.00191 D45 -3.13454 0.00019 -0.00235 0.00543 0.00308 -3.13147 D46 -0.00101 0.00038 0.00145 0.00055 0.00201 0.00100 D47 3.13954 0.00035 0.00179 -0.00024 0.00155 3.14109 D48 -3.13923 -0.00011 -0.00112 0.00085 -0.00027 -3.13950 D49 0.00131 -0.00014 -0.00078 0.00006 -0.00073 0.00059 D50 0.00118 -0.00007 -0.00078 0.00079 0.00002 0.00119 D51 3.14079 -0.00007 -0.00002 -0.00049 -0.00051 3.14028 D52 -3.13937 -0.00004 -0.00111 0.00159 0.00048 -3.13889 D53 0.00024 -0.00004 -0.00035 0.00030 -0.00005 0.00019 D54 -0.00128 0.00002 0.00091 -0.00146 -0.00056 -0.00184 D55 3.13801 0.00003 0.00159 -0.00245 -0.00086 3.13715 D56 -3.14089 0.00002 0.00015 -0.00018 -0.00003 -3.14093 D57 -0.00160 0.00003 0.00083 -0.00116 -0.00033 -0.00193 D58 0.00121 -0.00029 -0.00171 0.00078 -0.00093 0.00028 D59 3.13470 0.00013 0.00303 -0.00406 -0.00103 3.13367 D60 -3.13809 -0.00030 -0.00239 0.00175 -0.00064 -3.13872 D61 -0.00460 0.00012 0.00235 -0.00308 -0.00074 -0.00534 Item Value Threshold Converged? Maximum Force 0.013378 0.000450 NO RMS Force 0.003777 0.000300 NO Maximum Displacement 1.190215 0.001800 NO RMS Displacement 0.322113 0.001200 NO Predicted change in Energy=-2.833522D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.332373 0.122583 -0.051784 2 6 0 0.345165 -0.073487 1.324952 3 6 0 1.553993 -0.167674 2.005396 4 6 0 2.752065 -0.068840 1.314916 5 6 0 2.740262 0.126343 -0.068918 6 6 0 1.525641 0.223029 -0.748175 7 1 0 1.538563 0.377501 -1.818946 8 6 0 3.975268 0.248224 -0.890815 9 8 0 5.091939 0.102306 -0.066459 10 8 0 6.299214 0.044277 -0.830486 11 6 0 6.706802 1.316526 -1.234298 12 6 0 8.049888 1.222245 -1.868994 13 6 0 8.618384 2.417809 -2.308858 14 6 0 9.865104 2.411351 -2.912668 15 6 0 10.549690 1.212666 -3.081511 16 6 0 9.984803 0.018971 -2.646616 17 6 0 8.737845 0.017908 -2.040807 18 1 0 8.297359 -0.911291 -1.710196 19 1 0 10.515880 -0.914487 -2.781765 20 1 0 11.523793 1.208509 -3.554789 21 1 0 10.302684 3.341018 -3.253056 22 1 0 8.067799 3.338663 -2.169347 23 8 0 6.048133 2.317411 -1.102347 24 8 0 4.025963 0.463285 -2.075807 25 1 0 3.690188 -0.134914 1.846237 26 1 0 1.563892 -0.316169 3.077545 27 1 0 -0.588270 -0.150667 1.868671 28 1 0 -0.608038 0.198578 -0.582325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390687 0.000000 3 C 2.410103 1.390374 0.000000 4 C 2.785574 2.406926 1.386329 0.000000 5 C 2.407953 2.778362 2.407584 1.397581 0.000000 6 C 1.385258 2.404018 2.781296 2.417777 1.395006 7 H 2.154702 3.392888 3.863036 3.390118 2.137699 8 C 3.740380 4.265064 3.797839 2.542047 1.488492 9 O 4.759632 4.949625 4.108836 2.722590 2.351801 10 O 6.017949 6.333284 5.532113 4.147024 3.640448 11 C 6.592206 6.996594 6.264974 4.904862 4.302102 12 C 8.004471 8.440556 7.690216 6.314358 5.712566 13 C 8.889344 9.373223 8.671974 7.329998 6.694810 14 C 10.212546 10.712661 9.995664 8.638237 8.004471 15 C 10.712661 11.189435 10.426146 9.042886 8.440556 16 C 9.995664 10.426146 9.630919 8.247056 7.690216 17 C 8.638237 9.042886 8.247056 6.862796 6.314358 18 H 8.201233 8.552861 7.735087 6.372700 5.886578 19 H 10.593967 11.000721 10.187741 8.818998 8.300789 20 H 11.777019 12.264466 11.498107 10.113796 9.511719 21 H 10.955070 11.479076 10.793601 9.460726 8.812667 22 H 8.640837 9.137394 8.494265 7.211671 6.566083 23 O 6.212155 6.643193 6.002583 4.733013 4.100093 24 O 4.225560 5.039997 4.813000 3.661007 2.407107 25 H 3.865710 3.385956 2.142367 1.080159 2.153702 26 H 3.391436 2.148435 1.082428 2.140043 3.388198 27 H 2.147183 1.082999 2.146689 3.386913 3.861361 28 H 1.082414 2.149493 3.391875 3.867987 3.388202 6 7 8 9 10 6 C 0.000000 7 H 1.081933 0.000000 8 C 2.453906 2.610684 0.000000 9 O 3.632876 3.971577 1.395639 0.000000 10 O 4.777628 4.873591 2.333658 1.429901 0.000000 11 C 5.317563 5.285288 2.953053 2.333658 1.395639 12 C 6.694810 6.566083 4.302102 3.640448 2.351801 13 C 7.586818 7.384222 5.317563 4.777628 3.632876 14 C 8.889344 8.640837 6.592206 6.017949 4.759632 15 C 9.373223 9.137394 6.996594 6.333284 4.949625 16 C 8.671974 8.494265 6.264974 5.532113 4.108836 17 C 7.329998 7.211671 4.904862 4.147024 2.722590 18 H 6.933133 6.881433 4.549321 3.742188 2.383187 19 H 9.287294 9.120771 6.907039 6.150276 4.744153 20 H 10.431266 10.168999 8.062204 7.400060 6.006121 21 H 9.645350 9.362100 7.428442 6.913430 5.724082 22 H 7.384222 7.177895 5.285288 4.873591 3.971577 23 O 4.996480 4.961147 2.936503 2.625654 2.303061 24 O 2.841117 2.502098 1.205416 2.303061 2.625654 25 H 3.397700 4.280844 2.778402 2.383187 3.742188 26 H 3.863719 4.945447 4.677729 4.744153 6.150276 27 H 3.384694 4.289627 5.347874 6.006121 7.400060 28 H 2.140254 2.483775 4.593944 5.724082 6.913430 11 12 13 14 15 11 C 0.000000 12 C 1.488492 0.000000 13 C 2.453906 1.395006 0.000000 14 C 3.740380 2.407953 1.385258 0.000000 15 C 4.265064 2.778362 2.404018 1.390687 0.000000 16 C 3.797839 2.407584 2.781296 2.410103 1.390374 17 C 2.542047 1.397581 2.417777 2.785574 2.406926 18 H 2.778402 2.153702 3.397700 3.865710 3.385956 19 H 4.677729 3.388198 3.863719 3.391436 2.148435 20 H 5.347874 3.861361 3.384694 2.147183 1.082999 21 H 4.593944 3.388202 2.140254 1.082414 2.149493 22 H 2.610684 2.137699 1.081933 2.154702 3.392888 23 O 1.205416 2.407107 2.841117 4.225560 5.039997 24 O 2.936503 4.100093 4.996480 6.212155 6.643193 25 H 4.549321 5.886578 6.933133 8.201233 8.552861 26 H 6.907039 8.300789 9.287294 10.593967 11.000721 27 H 8.062204 9.511719 10.431266 11.777019 12.264466 28 H 7.428442 8.812667 9.645350 10.955070 11.479076 16 17 18 19 20 16 C 0.000000 17 C 1.386329 0.000000 18 H 2.142367 1.080159 0.000000 19 H 1.082428 2.140043 2.463759 0.000000 20 H 2.146689 3.386913 4.278546 2.473978 0.000000 21 H 3.391875 3.867987 4.948118 4.286828 2.475832 22 H 3.863036 3.390118 4.280844 4.945447 4.289627 23 O 4.813000 3.661007 3.981585 5.764232 6.101393 24 O 6.002583 4.733013 4.501994 6.672005 7.678555 25 H 7.735087 6.372700 5.871711 8.283489 9.609435 26 H 10.187741 8.818998 8.283489 10.715763 12.062840 27 H 11.498107 10.113796 9.609435 12.062840 13.340291 28 H 10.793601 9.460726 9.044887 11.393770 12.531433 21 22 23 24 25 21 H 0.000000 22 H 2.483775 0.000000 23 O 4.875913 2.502098 0.000000 24 O 7.004604 4.961147 2.911113 0.000000 25 H 9.044887 6.881433 4.501994 3.981585 0.000000 26 H 11.393770 9.120771 6.672005 5.764232 2.463759 27 H 12.531433 10.168999 7.678555 6.101393 4.278546 28 H 11.664115 9.362100 7.004604 4.875913 4.948118 26 27 28 26 H 0.000000 27 H 2.473978 0.000000 28 H 4.286828 2.475832 0.000000 Stoichiometry C14H10O4 Framework group C2[X(C14H10O4)] Deg. of freedom 40 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.234386 5.100891 -0.853208 2 6 0 0.632574 5.558841 0.133033 3 6 0 1.187526 4.666737 1.043703 4 6 0 0.877870 3.317203 0.974568 5 6 0 0.005258 2.856278 -0.015042 6 6 0 -0.547733 3.753657 -0.928801 7 1 0 -1.218306 3.375837 -1.689171 8 6 0 -0.380254 1.426723 -0.167891 9 8 0 0.234386 0.675439 0.834904 10 8 0 -0.234386 -0.675439 0.834904 11 6 0 0.380254 -1.426723 -0.167891 12 6 0 -0.005258 -2.856278 -0.015042 13 6 0 0.547733 -3.753657 -0.928801 14 6 0 0.234386 -5.100891 -0.853208 15 6 0 -0.632574 -5.558841 0.133033 16 6 0 -1.187526 -4.666737 1.043703 17 6 0 -0.877870 -3.317203 0.974568 18 1 0 -1.315683 -2.624543 1.678333 19 1 0 -1.865529 -5.022618 1.808759 20 1 0 -0.877887 -6.612122 0.190547 21 1 0 0.665123 -5.794006 -1.564319 22 1 0 1.218306 -3.375837 -1.689171 23 8 0 1.088581 -0.966248 -1.027695 24 8 0 -1.088581 0.966248 -1.027695 25 1 0 1.315683 2.624543 1.678333 26 1 0 1.865529 5.022618 1.808759 27 1 0 0.877887 6.612122 0.190547 28 1 0 -0.665123 5.794006 -1.564319 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7762663 0.1602771 0.1577681 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 291 symmetry adapted cartesian basis functions of A symmetry. There are 291 symmetry adapted cartesian basis functions of B symmetry. There are 273 symmetry adapted basis functions of A symmetry. There are 273 symmetry adapted basis functions of B symmetry. 546 basis functions, 836 primitive gaussians, 582 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1177.8143229660 Hartrees. NAtoms= 28 NActive= 28 NUniq= 14 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 546 RedAO= T EigKep= 1.57D-06 NBF= 273 273 NBsUse= 546 1.00D-06 EigRej= -1.00D+00 NBFU= 273 273 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/122252/Gau-1316995.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999932 0.000000 0.000000 -0.011670 Ang= -1.34 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 0.002693 Ang= 0.31 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (A) (B) (B) (B) (B) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RB3LYP) = -840.595355581 A.U. after 14 cycles NFock= 14 Conv=0.61D-08 -V/T= 2.0039 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 -0.001266972 -0.000065914 -0.000395764 2 6 -0.001165857 -0.000040368 0.000603779 3 6 -0.000385127 -0.000104434 0.001156681 4 6 0.001484221 0.000174458 -0.000788250 5 6 0.001828962 0.000557614 -0.001985734 6 6 -0.000264099 0.000276822 -0.001287511 7 1 -0.000039266 0.000097438 -0.000037902 8 6 -0.000307126 0.005735443 -0.010114441 9 8 -0.003316249 -0.000946034 -0.008397835 10 8 -0.000676166 0.008930863 0.001482770 11 6 -0.007017059 0.008912926 -0.002571419 12 6 -0.002510376 0.000805216 0.000805489 13 6 -0.000497845 0.001247066 -0.000032215 14 6 0.000811815 0.000976227 -0.000392591 15 6 0.001156020 0.000060040 -0.000620816 16 6 0.000841920 -0.000809152 -0.000365493 17 6 -0.001541717 -0.000059466 0.000688664 18 1 -0.000165135 -0.000526368 0.000461034 19 1 0.000323278 -0.000385886 -0.000094696 20 1 0.000408502 -0.000033799 -0.000176771 21 1 0.000373067 0.000379014 -0.000183913 22 1 -0.000035681 0.000052457 -0.000091911 23 8 0.011043416 -0.016247764 0.003452485 24 8 0.001336290 -0.008511648 0.017989795 25 1 0.000586669 -0.000316700 0.000269084 26 1 -0.000090521 -0.000079630 0.000497845 27 1 -0.000366021 -0.000051162 0.000250350 28 1 -0.000548944 -0.000027260 -0.000120715 ------------------------------------------------------------------- Cartesian Forces: Max 0.017989795 RMS 0.003885653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019147371 RMS 0.002956951 Search for a local minimum. Step number 5 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 5 3 DE= 9.69D-04 DEPred=-2.83D-03 R=-3.42D-01 Trust test=-3.42D-01 RLast= 5.14D-01 DXMaxT set to 2.12D-01 ITU= -1 -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51801. Iteration 1 RMS(Cart)= 0.14039006 RMS(Int)= 0.00596545 Iteration 2 RMS(Cart)= 0.02637613 RMS(Int)= 0.00017003 Iteration 3 RMS(Cart)= 0.00033831 RMS(Int)= 0.00001246 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001246 ClnCor: largest displacement from symmetrization is 7.42D-08 for atom 22. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62802 0.00139 0.00298 0.00000 0.00298 2.63100 R2 2.61776 0.00213 0.00405 0.00000 0.00405 2.62180 R3 2.04547 0.00053 0.00149 0.00000 0.00149 2.04696 R4 2.62743 0.00148 0.00276 0.00000 0.00276 2.63019 R5 2.04657 0.00044 0.00125 0.00000 0.00125 2.04782 R6 2.61978 0.00220 0.00410 0.00000 0.00410 2.62388 R7 2.04549 0.00050 0.00130 0.00000 0.00130 2.04679 R8 2.64104 0.00064 0.00237 0.00000 0.00237 2.64342 R9 2.04120 0.00066 0.00176 0.00000 0.00176 2.04297 R10 2.63618 0.00219 0.00217 0.00000 0.00217 2.63835 R11 2.81284 -0.00086 -0.00580 0.00000 -0.00580 2.80704 R12 2.04456 0.00005 0.00035 0.00000 0.00035 2.04491 R13 2.63737 -0.00445 -0.00841 0.00000 -0.00841 2.62896 R14 2.27791 -0.01915 -0.01745 0.00000 -0.01745 2.26046 R15 2.70212 0.00073 -0.01535 0.00000 -0.01535 2.68677 R16 2.63737 -0.00445 -0.00841 0.00000 -0.00841 2.62896 R17 2.81284 -0.00086 -0.00580 0.00000 -0.00580 2.80704 R18 2.27791 -0.01915 -0.01745 0.00000 -0.01745 2.26046 R19 2.63618 0.00219 0.00217 0.00000 0.00217 2.63835 R20 2.64104 0.00064 0.00237 0.00000 0.00237 2.64342 R21 2.61776 0.00213 0.00405 0.00000 0.00405 2.62180 R22 2.04456 0.00005 0.00035 0.00000 0.00035 2.04491 R23 2.62802 0.00139 0.00298 0.00000 0.00298 2.63100 R24 2.04547 0.00053 0.00149 0.00000 0.00149 2.04696 R25 2.62743 0.00148 0.00276 0.00000 0.00276 2.63019 R26 2.04657 0.00044 0.00125 0.00000 0.00125 2.04782 R27 2.61978 0.00220 0.00410 0.00000 0.00410 2.62388 R28 2.04549 0.00050 0.00130 0.00000 0.00130 2.04679 R29 2.04120 0.00066 0.00176 0.00000 0.00176 2.04297 A1 2.09436 -0.00008 0.00092 0.00000 0.00092 2.09528 A2 2.09800 -0.00014 -0.00208 0.00000 -0.00208 2.09592 A3 2.09082 0.00021 0.00116 0.00000 0.00116 2.09198 A4 2.09675 -0.00018 0.00014 0.00000 0.00014 2.09689 A5 2.09339 0.00012 -0.00062 0.00000 -0.00062 2.09278 A6 2.09304 0.00005 0.00048 0.00000 0.00048 2.09352 A7 2.09761 0.00018 -0.00139 0.00000 -0.00139 2.09622 A8 2.09670 -0.00019 -0.00086 0.00000 -0.00086 2.09584 A9 2.08887 0.00000 0.00225 0.00000 0.00226 2.09113 A10 2.08958 0.00019 0.00117 0.00000 0.00117 2.09075 A11 2.09579 -0.00007 0.00169 0.00000 0.00170 2.09749 A12 2.09778 -0.00012 -0.00285 0.00000 -0.00285 2.09493 A13 2.09343 -0.00028 0.00028 0.00000 0.00028 2.09371 A14 2.15456 -0.00107 -0.01202 0.00000 -0.01202 2.14254 A15 2.03519 0.00135 0.01175 0.00000 0.01175 2.04693 A16 2.09464 0.00016 -0.00111 0.00000 -0.00111 2.09352 A17 2.11551 -0.00012 -0.00273 0.00000 -0.00273 2.11278 A18 2.07304 -0.00004 0.00384 0.00000 0.00384 2.07688 A19 1.90620 0.00319 0.01194 0.00000 0.01196 1.91816 A20 2.20473 0.00091 0.00446 0.00000 0.00449 2.20921 A21 2.17203 -0.00404 -0.01680 0.00000 -0.01678 2.15525 A22 1.94355 0.00358 -0.01239 0.00000 -0.01239 1.93116 A23 1.94355 0.00358 -0.01239 0.00000 -0.01239 1.93116 A24 1.90620 0.00319 0.01194 0.00000 0.01196 1.91816 A25 2.17203 -0.00404 -0.01680 0.00000 -0.01678 2.15525 A26 2.20473 0.00091 0.00446 0.00000 0.00449 2.20921 A27 2.03519 0.00135 0.01175 0.00000 0.01175 2.04693 A28 2.15456 -0.00107 -0.01202 0.00000 -0.01202 2.14254 A29 2.09343 -0.00028 0.00028 0.00000 0.00028 2.09371 A30 2.09464 0.00016 -0.00111 0.00000 -0.00111 2.09352 A31 2.07304 -0.00004 0.00384 0.00000 0.00384 2.07688 A32 2.11551 -0.00012 -0.00273 0.00000 -0.00273 2.11278 A33 2.09436 -0.00008 0.00092 0.00000 0.00092 2.09528 A34 2.09082 0.00021 0.00116 0.00000 0.00116 2.09198 A35 2.09800 -0.00014 -0.00208 0.00000 -0.00208 2.09592 A36 2.09675 -0.00018 0.00014 0.00000 0.00014 2.09689 A37 2.09339 0.00012 -0.00062 0.00000 -0.00062 2.09278 A38 2.09304 0.00005 0.00048 0.00000 0.00048 2.09352 A39 2.09761 0.00018 -0.00139 0.00000 -0.00139 2.09622 A40 2.09670 -0.00019 -0.00086 0.00000 -0.00086 2.09584 A41 2.08887 0.00000 0.00225 0.00000 0.00226 2.09113 A42 2.08958 0.00019 0.00117 0.00000 0.00117 2.09075 A43 2.09778 -0.00012 -0.00285 0.00000 -0.00285 2.09493 A44 2.09579 -0.00007 0.00169 0.00000 0.00170 2.09749 D1 0.00119 -0.00004 -0.00051 0.00000 -0.00051 0.00069 D2 3.14028 -0.00000 0.00025 0.00000 0.00025 3.14053 D3 -3.13889 -0.00003 -0.00096 0.00000 -0.00096 -3.13985 D4 0.00019 0.00001 -0.00020 0.00000 -0.00020 -0.00001 D5 0.00100 0.00005 -0.00011 0.00000 -0.00010 0.00090 D6 -3.13950 0.00005 -0.00058 0.00000 -0.00057 -3.14008 D7 3.14109 0.00003 0.00034 0.00000 0.00034 3.14144 D8 0.00059 0.00003 -0.00013 0.00000 -0.00013 0.00046 D9 -0.00184 0.00000 0.00087 0.00000 0.00087 -0.00097 D10 3.13715 0.00007 0.00146 0.00000 0.00146 3.13862 D11 -3.14093 -0.00004 0.00011 0.00000 0.00011 -3.14081 D12 -0.00193 0.00002 0.00071 0.00000 0.00071 -0.00122 D13 0.00028 0.00004 -0.00062 0.00000 -0.00061 -0.00033 D14 3.13367 0.00016 0.00248 0.00000 0.00248 3.13615 D15 -3.13872 -0.00003 -0.00121 0.00000 -0.00120 -3.13993 D16 -0.00534 0.00010 0.00189 0.00000 0.00189 -0.00345 D17 0.00191 -0.00003 0.00001 0.00000 0.00001 0.00191 D18 3.13803 0.00004 0.00210 0.00000 0.00211 3.14014 D19 -3.13147 -0.00016 -0.00310 0.00000 -0.00311 -3.13457 D20 0.00466 -0.00008 -0.00101 0.00000 -0.00100 0.00366 D21 -0.00255 -0.00001 0.00036 0.00000 0.00036 -0.00220 D22 3.13798 -0.00001 0.00082 0.00000 0.00081 3.13879 D23 -3.13904 -0.00007 -0.00158 0.00000 -0.00157 -3.14061 D24 0.00149 -0.00007 -0.00112 0.00000 -0.00111 0.00038 D25 0.02628 0.00117 -0.02428 0.00000 -0.02425 0.00202 D26 -3.09301 -0.00174 -0.01140 0.00000 -0.01142 -3.10443 D27 -3.12062 0.00124 -0.02226 0.00000 -0.02223 3.14034 D28 0.04328 -0.00167 -0.00937 0.00000 -0.00940 0.03388 D29 3.01473 0.00328 0.06131 0.00000 0.06136 3.07609 D30 -0.14866 0.00619 0.04938 0.00000 0.04932 -0.09933 D31 1.37920 0.01242 0.22970 0.00000 0.22970 1.60890 D32 3.01473 0.00328 0.06131 0.00000 0.06136 3.07609 D33 -0.14866 0.00619 0.04938 0.00000 0.04932 -0.09933 D34 -3.12062 0.00124 -0.02226 0.00000 -0.02223 3.14034 D35 0.02628 0.00117 -0.02428 0.00000 -0.02425 0.00202 D36 0.04328 -0.00167 -0.00937 0.00000 -0.00940 0.03388 D37 -3.09301 -0.00174 -0.01140 0.00000 -0.01142 -3.10443 D38 -3.13904 -0.00007 -0.00158 0.00000 -0.00157 -3.14061 D39 0.00149 -0.00007 -0.00112 0.00000 -0.00111 0.00038 D40 -0.00255 -0.00001 0.00036 0.00000 0.00036 -0.00220 D41 3.13798 -0.00001 0.00082 0.00000 0.00081 3.13879 D42 3.13803 0.00004 0.00210 0.00000 0.00211 3.14014 D43 0.00466 -0.00008 -0.00101 0.00000 -0.00100 0.00366 D44 0.00191 -0.00003 0.00001 0.00000 0.00001 0.00191 D45 -3.13147 -0.00016 -0.00310 0.00000 -0.00311 -3.13457 D46 0.00100 0.00005 -0.00011 0.00000 -0.00010 0.00090 D47 3.14109 0.00003 0.00034 0.00000 0.00034 3.14144 D48 -3.13950 0.00005 -0.00058 0.00000 -0.00057 -3.14008 D49 0.00059 0.00003 -0.00013 0.00000 -0.00013 0.00046 D50 0.00119 -0.00004 -0.00051 0.00000 -0.00051 0.00069 D51 3.14028 -0.00000 0.00025 0.00000 0.00025 3.14053 D52 -3.13889 -0.00003 -0.00096 0.00000 -0.00096 -3.13985 D53 0.00019 0.00001 -0.00020 0.00000 -0.00020 -0.00001 D54 -0.00184 0.00000 0.00087 0.00000 0.00087 -0.00097 D55 3.13715 0.00007 0.00146 0.00000 0.00146 3.13862 D56 -3.14093 -0.00004 0.00011 0.00000 0.00011 -3.14081 D57 -0.00193 0.00002 0.00071 0.00000 0.00071 -0.00122 D58 0.00028 0.00004 -0.00062 0.00000 -0.00061 -0.00033 D59 3.13367 0.00016 0.00248 0.00000 0.00248 3.13615 D60 -3.13872 -0.00003 -0.00121 0.00000 -0.00120 -3.13993 D61 -0.00534 0.00010 0.00189 0.00000 0.00189 -0.00345 Item Value Threshold Converged? Maximum Force 0.019147 0.000450 NO RMS Force 0.002957 0.000300 NO Maximum Displacement 0.600109 0.001800 NO RMS Displacement 0.164135 0.001200 NO Predicted change in Energy=-2.012803D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.330896 0.027329 -0.086945 2 6 0 0.338740 0.006353 1.305139 3 6 0 1.546138 0.014945 1.997472 4 6 0 2.747563 0.043311 1.301985 5 6 0 2.740640 0.062824 -0.096697 6 6 0 1.527731 0.056050 -0.788112 7 1 0 1.540545 0.074043 -1.870007 8 6 0 3.985649 0.095275 -0.906252 9 8 0 5.095775 0.099667 -0.067798 10 8 0 6.297076 0.043519 -0.826204 11 6 0 6.768805 1.324704 -1.093486 12 6 0 8.069335 1.246114 -1.806876 13 6 0 8.683012 2.451351 -2.153361 14 6 0 9.898614 2.442540 -2.822024 15 6 0 10.506009 1.233038 -3.148483 16 6 0 9.895954 0.029761 -2.806189 17 6 0 8.679547 0.031358 -2.136650 18 1 0 8.202200 -0.902591 -1.874664 19 1 0 10.367997 -0.910624 -3.063077 20 1 0 11.455006 1.228864 -3.671651 21 1 0 10.373400 3.378460 -3.090281 22 1 0 8.195932 3.381893 -1.892921 23 8 0 6.170353 2.320858 -0.809955 24 8 0 4.059184 0.148956 -2.098967 25 1 0 3.685991 0.055098 1.838615 26 1 0 1.551062 0.001395 3.080492 27 1 0 -0.597460 -0.015068 1.850473 28 1 0 -0.609312 0.022253 -0.624823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392264 0.000000 3 C 2.412833 1.391836 0.000000 4 C 2.787412 2.409108 1.388499 0.000000 5 C 2.410025 2.781628 2.411364 1.398836 0.000000 6 C 1.387399 2.407877 2.785949 2.420053 1.396155 7 H 2.155166 3.395654 3.867935 3.394020 2.141257 8 C 3.746079 4.265924 3.793322 2.532168 1.485423 9 O 4.765467 4.952075 4.107608 2.719114 2.355600 10 O 6.011828 6.328173 5.526788 4.138627 3.630536 11 C 6.644019 6.988361 6.208522 4.852900 4.337285 12 C 8.020414 8.425185 7.651206 6.279571 5.720129 13 C 8.938893 9.357677 8.608163 7.277887 6.726568 14 C 10.239880 10.693908 9.944075 8.596586 8.020414 15 C 10.693908 11.167491 10.404033 9.023059 8.425185 16 C 9.944075 10.404033 9.633006 8.244803 7.651206 17 C 8.596586 9.023059 8.244803 6.856588 6.279571 18 H 8.125153 8.530611 7.754900 6.382703 5.824245 19 H 10.510971 10.977620 10.212298 8.833729 8.241576 20 H 11.749027 12.240684 11.480341 10.097631 9.491055 21 H 11.004635 11.462339 10.729353 9.411089 8.843868 22 H 8.739190 9.130023 8.407810 7.144108 6.633464 23 O 6.315242 6.621047 5.880668 4.622013 4.167779 24 O 4.238297 5.044797 4.807721 3.646641 2.398971 25 H 3.868490 3.389847 2.146118 1.081091 2.153876 26 H 3.394428 2.149798 1.083116 2.143935 3.393140 27 H 2.148774 1.083660 2.148841 3.390195 3.865288 28 H 1.083203 2.150304 3.394473 3.870612 3.391569 6 7 8 9 10 6 C 0.000000 7 H 1.082120 0.000000 8 C 2.461068 2.628272 0.000000 9 O 3.640287 3.986010 1.391188 0.000000 10 O 4.769514 4.869810 2.313392 1.421780 0.000000 11 C 5.401073 5.431560 3.048361 2.313392 1.391188 12 C 6.726568 6.633464 4.337285 3.630536 2.355600 13 C 7.668078 7.533042 5.401073 4.769514 3.640287 14 C 8.938893 8.739190 6.644019 6.011828 4.765467 15 C 9.357677 9.130023 6.988361 6.328173 4.952075 16 C 8.608163 8.407810 6.208522 5.526788 4.107608 17 C 7.277887 7.144108 4.852900 4.138627 2.719114 18 H 6.829943 6.732866 4.439916 3.730839 2.371474 19 H 9.179336 8.961969 6.811614 6.147252 4.741980 20 H 10.403897 10.142784 8.045107 7.396125 6.008814 21 H 9.725442 9.509341 7.506839 6.909356 5.732738 22 H 7.533042 7.432131 5.431560 4.869810 3.986010 23 O 5.165633 5.254238 3.120164 2.576665 2.280920 24 O 2.852232 2.530134 1.196184 2.280920 2.576665 25 H 3.399674 4.284527 2.761468 2.371474 3.730839 26 H 3.869061 4.951043 4.672276 4.741980 6.147252 27 H 3.388750 4.291966 5.349449 6.008814 7.396125 28 H 2.143539 2.484964 4.604151 5.732738 6.909356 11 12 13 14 15 11 C 0.000000 12 C 1.485423 0.000000 13 C 2.461068 1.396155 0.000000 14 C 3.746079 2.410025 1.387399 0.000000 15 C 4.265924 2.781628 2.407877 1.392264 0.000000 16 C 3.793322 2.411364 2.785949 2.412833 1.391836 17 C 2.532168 1.398836 2.420053 2.787412 2.409108 18 H 2.761468 2.153876 3.399674 3.868490 3.389847 19 H 4.672276 3.393140 3.869061 3.394428 2.149798 20 H 5.349449 3.865288 3.388750 2.148774 1.083660 21 H 4.604151 3.391569 2.143539 1.083203 2.150304 22 H 2.628272 2.141257 1.082120 2.155166 3.395654 23 O 1.196184 2.398971 2.852232 4.238297 5.044797 24 O 3.120164 4.167779 5.165633 6.315242 6.621047 25 H 4.439916 5.824245 6.829943 8.125153 8.530611 26 H 6.811614 8.241576 9.179336 10.510971 10.977620 27 H 8.045107 9.491055 10.403897 11.749027 12.240684 28 H 7.506839 8.843868 9.725442 11.004635 11.462339 16 17 18 19 20 16 C 0.000000 17 C 1.388499 0.000000 18 H 2.146118 1.081091 0.000000 19 H 1.083116 2.143935 2.470438 0.000000 20 H 2.148841 3.390195 4.284042 2.475755 0.000000 21 H 3.394473 3.870612 4.951690 4.289174 2.475606 22 H 3.867935 3.394020 4.284527 4.951043 4.291966 23 O 4.807721 3.646641 3.956341 5.756670 6.108135 24 O 5.880668 4.622013 4.280262 6.469415 7.637913 25 H 7.754900 6.382703 5.924673 8.343165 9.596789 26 H 10.212298 8.833729 8.343165 10.784876 12.049324 27 H 11.480341 10.097631 9.596789 12.049324 13.315523 28 H 10.729353 9.411089 8.947635 11.283467 12.501473 21 22 23 24 25 21 H 0.000000 22 H 2.484964 0.000000 23 O 4.897347 2.530134 0.000000 24 O 7.161125 5.254238 3.291769 0.000000 25 H 8.947635 6.732866 4.280262 3.956341 0.000000 26 H 11.283467 8.961969 6.469415 5.756670 2.470438 27 H 12.501473 10.142784 7.637913 6.108135 4.284042 28 H 11.745746 9.509341 7.161125 4.897347 4.951690 26 27 28 26 H 0.000000 27 H 2.475755 0.000000 28 H 4.289174 2.475606 0.000000 Stoichiometry C14H10O4 Framework group C2[X(C14H10O4)] Deg. of freedom 40 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.242775 5.114181 -0.830506 2 6 0 0.760747 5.531679 0.039573 3 6 0 1.379450 4.614740 0.884343 4 6 0 0.997098 3.280091 0.863156 5 6 0 -0.012153 2.860039 -0.009604 6 6 0 -0.629443 3.782017 -0.857045 7 1 0 -1.406535 3.439594 -1.527760 8 6 0 -0.471210 1.449513 -0.088122 9 8 0 0.242775 0.668150 0.814707 10 8 0 -0.242775 -0.668150 0.814707 11 6 0 0.471210 -1.449513 -0.088122 12 6 0 0.012153 -2.860039 -0.009604 13 6 0 0.629443 -3.782017 -0.857045 14 6 0 0.242775 -5.114181 -0.830506 15 6 0 -0.760747 -5.531679 0.039573 16 6 0 -1.379450 -4.614740 0.884343 17 6 0 -0.997098 -3.280091 0.863156 18 1 0 -1.480355 -2.565928 1.515223 19 1 0 -2.161944 -4.940079 1.558877 20 1 0 -1.061625 -6.572575 0.057672 21 1 0 0.722559 -5.828254 -1.488712 22 1 0 1.406535 -3.439594 -1.527760 23 8 0 1.299717 -1.009789 -0.830467 24 8 0 -1.299717 1.009789 -0.830467 25 1 0 1.480355 2.565928 1.515223 26 1 0 2.161944 4.940079 1.558877 27 1 0 1.061625 6.572575 0.057672 28 1 0 -0.722559 5.828254 -1.488712 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7225562 0.1599463 0.1585776 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 291 symmetry adapted cartesian basis functions of A symmetry. There are 291 symmetry adapted cartesian basis functions of B symmetry. There are 273 symmetry adapted basis functions of A symmetry. There are 273 symmetry adapted basis functions of B symmetry. 546 basis functions, 836 primitive gaussians, 582 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1176.3736524861 Hartrees. NAtoms= 28 NActive= 28 NUniq= 14 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 546 RedAO= T EigKep= 1.78D-06 NBF= 273 273 NBsUse= 546 1.00D-06 EigRej= -1.00D+00 NBFU= 273 273 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/122252/Gau-1316995.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999986 -0.000000 -0.000000 -0.005251 Ang= -0.60 deg. B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999979 -0.000000 -0.000000 0.006435 Ang= 0.74 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (A) (B) (B) (B) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (A) (B) (B) 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RB3LYP) = -840.597462009 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0038 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 -0.000207105 0.000022159 -0.000017369 2 6 -0.000163066 0.000001612 0.000003887 3 6 -0.000070341 0.000126707 -0.000168502 4 6 -0.000144545 -0.000106998 -0.000295438 5 6 0.000802557 -0.001175032 0.001451921 6 6 -0.000568532 -0.000124256 -0.000288834 7 1 0.000258240 0.000041902 0.000019401 8 6 0.000407924 0.005928483 -0.000841350 9 8 -0.003572096 -0.002953151 -0.000927271 10 8 0.003754127 0.002589088 0.001242558 11 6 -0.003634499 0.000524669 -0.004747243 12 6 0.000614299 -0.001658679 0.001002145 13 6 0.000363458 0.000534404 -0.000066364 14 6 0.000136728 0.000118594 -0.000104527 15 6 0.000123177 0.000078167 -0.000072978 16 6 -0.000083561 0.000181097 -0.000098064 17 6 0.000033980 0.000328129 0.000103933 18 1 0.000232221 -0.000061705 -0.000011038 19 1 -0.000090291 -0.000032848 0.000031025 20 1 -0.000019993 -0.000064926 0.000035489 21 1 -0.000065723 -0.000006280 0.000034197 22 1 -0.000206230 -0.000145922 0.000070682 23 8 0.001887690 -0.001317055 0.002053689 24 8 0.000132034 -0.002722392 0.001444575 25 1 -0.000148093 -0.000106551 0.000156753 26 1 0.000097576 0.000018277 -0.000018406 27 1 0.000062825 -0.000020738 0.000038698 28 1 0.000067240 0.000003246 -0.000031569 ------------------------------------------------------------------- Cartesian Forces: Max 0.005928483 RMS 0.001316744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002811362 RMS 0.000623045 Search for a local minimum. Step number 6 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 5 3 6 ITU= 0 -1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00239 0.00284 0.00369 0.00377 Eigenvalues --- 0.01009 0.01294 0.01295 0.01755 0.01764 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01770 0.04858 Eigenvalues --- 0.15350 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16004 Eigenvalues --- 0.18226 0.22000 0.22000 0.22001 0.22115 Eigenvalues --- 0.23478 0.23565 0.24990 0.25000 0.25000 Eigenvalues --- 0.25000 0.25004 0.25795 0.27042 0.28519 Eigenvalues --- 0.30468 0.32377 0.34181 0.34803 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34822 0.34846 0.37275 0.38279 Eigenvalues --- 0.38283 0.38413 0.38451 0.41714 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41813 Eigenvalues --- 0.46562 0.74643 0.83052 RFO step: Lambda=-1.52928945D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.01321. Iteration 1 RMS(Cart)= 0.14743480 RMS(Int)= 0.00411505 Iteration 2 RMS(Cart)= 0.01480346 RMS(Int)= 0.00031136 Iteration 3 RMS(Cart)= 0.00006736 RMS(Int)= 0.00030977 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00030977 ClnCor: largest displacement from symmetrization is 1.46D-09 for atom 27. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63100 -0.00003 0.00004 -0.00503 -0.00499 2.62601 R2 2.62180 0.00003 0.00005 -0.00576 -0.00571 2.61609 R3 2.04696 -0.00004 0.00002 -0.00174 -0.00172 2.04523 R4 2.63019 0.00010 0.00003 -0.00441 -0.00438 2.62581 R5 2.04782 -0.00003 0.00002 -0.00153 -0.00151 2.04631 R6 2.62388 0.00005 0.00005 -0.00577 -0.00572 2.61817 R7 2.04679 -0.00002 0.00002 -0.00156 -0.00154 2.04525 R8 2.64342 -0.00025 0.00003 -0.00428 -0.00425 2.63917 R9 2.04297 -0.00005 0.00002 -0.00228 -0.00225 2.04071 R10 2.63835 0.00052 0.00003 -0.00210 -0.00208 2.63627 R11 2.80704 0.00050 -0.00007 0.00371 0.00364 2.81068 R12 2.04491 -0.00002 0.00000 -0.00094 -0.00093 2.04398 R13 2.62896 -0.00130 -0.00010 -0.00751 -0.00762 2.62135 R14 2.26046 -0.00155 -0.00021 0.00437 0.00416 2.26462 R15 2.68677 0.00281 -0.00019 0.01684 0.01665 2.70342 R16 2.62896 -0.00130 -0.00010 -0.00751 -0.00762 2.62135 R17 2.80704 0.00050 -0.00007 0.00371 0.00364 2.81068 R18 2.26046 -0.00155 -0.00021 0.00437 0.00416 2.26462 R19 2.63835 0.00052 0.00003 -0.00210 -0.00208 2.63627 R20 2.64342 -0.00025 0.00003 -0.00428 -0.00425 2.63917 R21 2.62180 0.00003 0.00005 -0.00576 -0.00571 2.61609 R22 2.04491 -0.00002 0.00000 -0.00094 -0.00093 2.04398 R23 2.63100 -0.00003 0.00004 -0.00503 -0.00499 2.62601 R24 2.04696 -0.00004 0.00002 -0.00174 -0.00172 2.04523 R25 2.63019 0.00010 0.00003 -0.00441 -0.00438 2.62581 R26 2.04782 -0.00003 0.00002 -0.00153 -0.00151 2.04631 R27 2.62388 0.00005 0.00005 -0.00577 -0.00572 2.61817 R28 2.04679 -0.00002 0.00002 -0.00156 -0.00154 2.04525 R29 2.04297 -0.00005 0.00002 -0.00228 -0.00225 2.04071 A1 2.09528 -0.00018 0.00001 -0.00163 -0.00162 2.09366 A2 2.09592 0.00015 -0.00003 0.00241 0.00239 2.09830 A3 2.09198 0.00003 0.00001 -0.00078 -0.00077 2.09122 A4 2.09689 -0.00008 0.00000 -0.00059 -0.00059 2.09630 A5 2.09278 0.00011 -0.00001 0.00111 0.00110 2.09388 A6 2.09352 -0.00003 0.00001 -0.00052 -0.00052 2.09300 A7 2.09622 0.00028 -0.00002 0.00265 0.00263 2.09885 A8 2.09584 -0.00004 -0.00001 0.00063 0.00062 2.09645 A9 2.09113 -0.00024 0.00003 -0.00327 -0.00325 2.08788 A10 2.09075 -0.00008 0.00001 -0.00129 -0.00128 2.08947 A11 2.09749 -0.00018 0.00002 -0.00253 -0.00251 2.09498 A12 2.09493 0.00026 -0.00004 0.00382 0.00378 2.09872 A13 2.09371 -0.00018 0.00000 -0.00176 -0.00176 2.09195 A14 2.14254 0.00127 -0.00015 0.01767 0.01752 2.16006 A15 2.04693 -0.00109 0.00014 -0.01591 -0.01576 2.03117 A16 2.09352 0.00024 -0.00001 0.00263 0.00261 2.09614 A17 2.11278 0.00014 -0.00003 0.00399 0.00396 2.11674 A18 2.07688 -0.00039 0.00005 -0.00662 -0.00657 2.07031 A19 1.91816 0.00037 0.00015 -0.01446 -0.01576 1.90240 A20 2.20921 0.00008 0.00005 0.00396 0.00257 2.21179 A21 2.15525 -0.00036 -0.00021 0.01362 0.01195 2.16720 A22 1.93116 0.00138 -0.00015 0.00989 0.00974 1.94090 A23 1.93116 0.00138 -0.00015 0.00989 0.00974 1.94090 A24 1.91816 0.00037 0.00015 -0.01446 -0.01576 1.90240 A25 2.15525 -0.00036 -0.00021 0.01362 0.01195 2.16720 A26 2.20921 0.00008 0.00005 0.00396 0.00257 2.21179 A27 2.04693 -0.00109 0.00014 -0.01591 -0.01576 2.03117 A28 2.14254 0.00127 -0.00015 0.01767 0.01752 2.16006 A29 2.09371 -0.00018 0.00000 -0.00176 -0.00176 2.09195 A30 2.09352 0.00024 -0.00001 0.00263 0.00261 2.09614 A31 2.07688 -0.00039 0.00005 -0.00662 -0.00657 2.07031 A32 2.11278 0.00014 -0.00003 0.00399 0.00396 2.11674 A33 2.09528 -0.00018 0.00001 -0.00163 -0.00162 2.09366 A34 2.09198 0.00003 0.00001 -0.00078 -0.00077 2.09122 A35 2.09592 0.00015 -0.00003 0.00241 0.00239 2.09830 A36 2.09689 -0.00008 0.00000 -0.00059 -0.00059 2.09630 A37 2.09278 0.00011 -0.00001 0.00111 0.00110 2.09388 A38 2.09352 -0.00003 0.00001 -0.00052 -0.00052 2.09300 A39 2.09622 0.00028 -0.00002 0.00265 0.00263 2.09885 A40 2.09584 -0.00004 -0.00001 0.00063 0.00062 2.09645 A41 2.09113 -0.00024 0.00003 -0.00327 -0.00325 2.08788 A42 2.09075 -0.00008 0.00001 -0.00129 -0.00128 2.08947 A43 2.09493 0.00026 -0.00004 0.00382 0.00378 2.09872 A44 2.09749 -0.00018 0.00002 -0.00253 -0.00251 2.09498 D1 0.00069 -0.00001 -0.00001 -0.00060 -0.00061 0.00008 D2 3.14053 0.00000 0.00000 -0.00062 -0.00062 3.13991 D3 -3.13985 0.00000 -0.00001 0.00058 0.00057 -3.13928 D4 -0.00001 0.00001 -0.00000 0.00056 0.00056 0.00055 D5 0.00090 -0.00001 -0.00000 0.00199 0.00199 0.00289 D6 -3.14008 0.00004 -0.00001 0.00199 0.00198 -3.13810 D7 3.14144 -0.00002 0.00000 0.00081 0.00082 -3.14093 D8 0.00046 0.00003 -0.00000 0.00081 0.00081 0.00127 D9 -0.00097 -0.00001 0.00001 -0.00118 -0.00117 -0.00214 D10 3.13862 0.00001 0.00002 -0.00033 -0.00031 3.13831 D11 -3.14081 -0.00003 0.00000 -0.00116 -0.00116 3.14121 D12 -0.00122 0.00000 0.00001 -0.00031 -0.00030 -0.00152 D13 -0.00033 0.00005 -0.00001 0.00156 0.00155 0.00122 D14 3.13615 0.00004 0.00003 0.00082 0.00085 3.13700 D15 -3.13993 0.00003 -0.00001 0.00070 0.00069 -3.13924 D16 -0.00345 0.00002 0.00002 -0.00004 -0.00001 -0.00346 D17 0.00191 -0.00007 0.00000 -0.00018 -0.00018 0.00174 D18 3.14014 -0.00008 0.00003 -0.00107 -0.00106 3.13909 D19 -3.13457 -0.00006 -0.00004 0.00058 0.00055 -3.13403 D20 0.00366 -0.00006 -0.00001 -0.00032 -0.00033 0.00332 D21 -0.00220 0.00005 0.00000 -0.00160 -0.00160 -0.00380 D22 3.13879 0.00000 0.00001 -0.00160 -0.00159 3.13721 D23 -3.14061 0.00005 -0.00002 -0.00082 -0.00084 -3.14146 D24 0.00038 0.00000 -0.00001 -0.00081 -0.00083 -0.00045 D25 0.00202 0.00126 -0.00030 0.04304 0.04262 0.04464 D26 -3.10443 -0.00139 -0.00014 -0.05516 -0.05518 3.12357 D27 3.14034 0.00126 -0.00027 0.04218 0.04179 -3.10106 D28 0.03388 -0.00140 -0.00011 -0.05602 -0.05601 -0.02213 D29 3.07609 -0.00045 0.00075 0.13126 0.13185 -3.07524 D30 -0.09933 0.00212 0.00061 0.22560 0.22638 0.12705 D31 1.60890 -0.00003 0.00282 -0.14731 -0.14449 1.46441 D32 3.07609 -0.00045 0.00075 0.13126 0.13185 -3.07524 D33 -0.09933 0.00212 0.00061 0.22560 0.22638 0.12705 D34 3.14034 0.00126 -0.00027 0.04218 0.04179 -3.10106 D35 0.00202 0.00126 -0.00030 0.04304 0.04262 0.04464 D36 0.03388 -0.00140 -0.00011 -0.05602 -0.05601 -0.02213 D37 -3.10443 -0.00139 -0.00014 -0.05516 -0.05518 3.12357 D38 -3.14061 0.00005 -0.00002 -0.00082 -0.00084 -3.14146 D39 0.00038 0.00000 -0.00001 -0.00081 -0.00083 -0.00045 D40 -0.00220 0.00005 0.00000 -0.00160 -0.00160 -0.00380 D41 3.13879 0.00000 0.00001 -0.00160 -0.00159 3.13721 D42 3.14014 -0.00008 0.00003 -0.00107 -0.00106 3.13909 D43 0.00366 -0.00006 -0.00001 -0.00032 -0.00033 0.00332 D44 0.00191 -0.00007 0.00000 -0.00018 -0.00018 0.00174 D45 -3.13457 -0.00006 -0.00004 0.00058 0.00055 -3.13403 D46 0.00090 -0.00001 -0.00000 0.00199 0.00199 0.00289 D47 3.14144 -0.00002 0.00000 0.00081 0.00082 -3.14093 D48 -3.14008 0.00004 -0.00001 0.00199 0.00198 -3.13810 D49 0.00046 0.00003 -0.00000 0.00081 0.00081 0.00127 D50 0.00069 -0.00001 -0.00001 -0.00060 -0.00061 0.00008 D51 3.14053 0.00000 0.00000 -0.00062 -0.00062 3.13991 D52 -3.13985 0.00000 -0.00001 0.00058 0.00057 -3.13928 D53 -0.00001 0.00001 -0.00000 0.00056 0.00056 0.00055 D54 -0.00097 -0.00001 0.00001 -0.00118 -0.00117 -0.00214 D55 3.13862 0.00001 0.00002 -0.00033 -0.00031 3.13831 D56 -3.14081 -0.00003 0.00000 -0.00116 -0.00116 3.14121 D57 -0.00122 0.00000 0.00001 -0.00031 -0.00030 -0.00152 D58 -0.00033 0.00005 -0.00001 0.00156 0.00155 0.00122 D59 3.13615 0.00004 0.00003 0.00082 0.00085 3.13700 D60 -3.13993 0.00003 -0.00001 0.00070 0.00069 -3.13924 D61 -0.00345 0.00002 0.00002 -0.00004 -0.00001 -0.00346 Item Value Threshold Converged? Maximum Force 0.002811 0.000450 NO RMS Force 0.000623 0.000300 NO Maximum Displacement 0.494387 0.001800 NO RMS Displacement 0.151644 0.001200 NO Predicted change in Energy=-8.966689D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410783 0.096224 -0.179873 2 6 0 0.354969 0.143817 1.207813 3 6 0 1.527485 0.132910 1.953370 4 6 0 2.757632 0.072042 1.318885 5 6 0 2.815687 0.023044 -0.075635 6 6 0 1.636438 0.037750 -0.820845 7 1 0 1.704894 0.003216 -1.899750 8 6 0 4.084947 -0.040652 -0.848372 9 8 0 5.150561 -0.100676 0.037669 10 8 0 6.401827 -0.075212 -0.655346 11 6 0 6.787358 1.224930 -0.947242 12 6 0 8.042060 1.190350 -1.745195 13 6 0 8.596459 2.425345 -2.082257 14 6 0 9.764012 2.483075 -2.823865 15 6 0 10.382962 1.309210 -3.236171 16 6 0 9.831863 0.077281 -2.905401 17 6 0 8.664948 0.011688 -2.161397 18 1 0 8.237446 -0.947585 -1.909966 19 1 0 10.312156 -0.837024 -3.229038 20 1 0 11.295382 1.354150 -3.817597 21 1 0 10.190479 3.443648 -3.082279 22 1 0 8.095204 3.325476 -1.752982 23 8 0 6.218465 2.201332 -0.548337 24 8 0 4.196147 -0.101668 -2.040026 25 1 0 3.666767 0.068047 1.901668 26 1 0 1.484279 0.173042 3.034063 27 1 0 -0.603581 0.191136 1.709340 28 1 0 -0.501251 0.106784 -0.762485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389624 0.000000 3 C 2.408131 1.389521 0.000000 4 C 2.784701 2.406299 1.385473 0.000000 5 C 2.408274 2.777942 2.405909 1.396587 0.000000 6 C 1.384375 2.401847 2.777984 2.415925 1.395056 7 H 2.154379 3.391020 3.859382 3.387123 2.135802 8 C 3.736992 4.263176 3.797433 2.543908 1.487347 9 O 4.748851 4.942339 4.105015 2.719826 2.340893 10 O 6.012327 6.331179 5.532443 4.147220 3.634022 11 C 6.521008 6.869403 6.105106 4.764785 4.240094 12 C 7.866622 8.301016 7.565530 6.210023 5.609368 13 C 8.720617 9.162537 8.456473 7.155257 6.573804 14 C 10.008528 10.500316 9.807426 8.489100 7.866622 15 C 10.500316 11.030312 10.331238 8.967987 8.301016 16 C 9.807426 10.331238 9.621509 8.239501 7.565530 17 C 8.489100 8.967987 8.239501 6.856558 6.210023 18 H 8.083279 8.546645 7.817698 6.441543 5.805373 19 H 10.402189 10.945011 10.245417 8.864584 8.178063 20 H 11.545125 12.100095 11.410841 10.045916 9.363725 21 H 10.736465 11.226355 10.553019 9.272821 8.667641 22 H 8.482515 8.876965 8.189289 6.964975 6.449252 23 O 6.188409 6.457400 5.704576 4.471885 4.067835 24 O 4.222358 5.036206 4.808741 3.658112 2.404174 25 H 3.864588 3.384551 2.140890 1.079898 2.153158 26 H 3.389348 2.147413 1.082300 2.138566 3.386055 27 H 2.146409 1.082860 2.145783 3.385910 3.860801 28 H 1.082291 2.148618 3.390033 3.866992 3.388341 6 7 8 9 10 6 C 0.000000 7 H 1.081626 0.000000 8 C 2.449918 2.602301 0.000000 9 O 3.620120 3.954365 1.387157 0.000000 10 O 4.769599 4.859616 2.325164 1.430589 0.000000 11 C 5.287471 5.313313 2.985716 2.325164 1.387157 12 C 6.573804 6.449252 4.240094 3.634022 2.340893 13 C 7.465498 7.307098 5.287471 4.769599 3.620120 14 C 8.720617 8.482515 6.521008 6.012327 4.748851 15 C 9.162537 8.876965 6.869403 6.331179 4.942339 16 C 8.456473 8.189289 6.105106 5.532443 4.105015 17 C 7.155257 6.964975 4.764785 4.147220 2.719826 18 H 6.762423 6.601390 4.380953 3.746918 2.388430 19 H 9.046143 8.749741 6.714157 6.152695 4.742881 20 H 10.198462 9.873228 7.921625 7.398542 5.999149 21 H 9.480815 9.232557 7.376192 6.906308 5.711941 22 H 7.307098 7.203820 5.313313 4.859616 3.954365 23 O 5.074477 5.199072 3.109407 2.604431 2.286421 24 O 2.838653 2.497403 1.198385 2.286421 2.604431 25 H 3.396355 4.278308 2.783776 2.388430 3.746918 26 H 3.860281 4.941661 4.677867 4.742881 6.152695 27 H 3.382758 4.288345 5.345832 5.999149 7.398542 28 H 2.139600 2.484185 4.589371 5.711941 6.906308 11 12 13 14 15 11 C 0.000000 12 C 1.487347 0.000000 13 C 2.449918 1.395056 0.000000 14 C 3.736992 2.408274 1.384375 0.000000 15 C 4.263176 2.777942 2.401847 1.389624 0.000000 16 C 3.797433 2.405909 2.777984 2.408131 1.389521 17 C 2.543908 1.396587 2.415925 2.784701 2.406299 18 H 2.783776 2.153158 3.396355 3.864588 3.384551 19 H 4.677867 3.386055 3.860281 3.389348 2.147413 20 H 5.345832 3.860801 3.382758 2.146409 1.082860 21 H 4.589371 3.388341 2.139600 1.082291 2.148618 22 H 2.602301 2.135802 1.081626 2.154379 3.391020 23 O 1.198385 2.404174 2.838653 4.222358 5.036206 24 O 3.109407 4.067835 5.074477 6.188409 6.457400 25 H 4.380953 5.805373 6.762423 8.083279 8.546645 26 H 6.714157 8.178063 9.046143 10.402189 10.945011 27 H 7.921625 9.363725 10.198462 11.545125 12.100095 28 H 7.376192 8.667641 9.480815 10.736465 11.226355 16 17 18 19 20 16 C 0.000000 17 C 1.385473 0.000000 18 H 2.140890 1.079898 0.000000 19 H 1.082300 2.138566 2.461016 0.000000 20 H 2.145783 3.385910 4.276449 2.472726 0.000000 21 H 3.390033 3.866992 4.946877 4.284915 2.475380 22 H 3.859382 3.387123 4.278308 4.941661 4.288345 23 O 4.808741 3.658112 3.980702 5.759867 6.097612 24 O 5.704576 4.471885 4.130930 6.273760 7.461789 25 H 7.817698 6.441543 6.037479 8.444198 9.620801 26 H 10.245417 8.864584 8.444198 10.870974 12.024891 27 H 11.410841 10.045916 9.620801 12.024891 13.171369 28 H 10.553019 9.272821 8.876555 11.131237 12.249498 21 22 23 24 25 21 H 0.000000 22 H 2.484185 0.000000 23 O 4.872486 2.497403 0.000000 24 O 7.041845 5.199072 3.408623 0.000000 25 H 8.876555 6.601390 4.130930 3.980702 0.000000 26 H 11.131237 8.749741 6.273760 5.759867 2.461016 27 H 12.249498 9.873228 7.461789 6.097612 4.276449 28 H 11.438060 9.232557 7.041845 4.872486 4.946877 26 27 28 26 H 0.000000 27 H 2.472726 0.000000 28 H 4.284915 2.475380 0.000000 Stoichiometry C14H10O4 Framework group C2[X(C14H10O4)] Deg. of freedom 40 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.197266 5.000375 -0.955185 2 6 0 0.849255 5.449377 -0.158790 3 6 0 1.480184 4.577381 0.720027 4 6 0 1.068746 3.257435 0.809449 5 6 0 0.016434 2.804636 0.010656 6 6 0 -0.612199 3.682204 -0.873016 7 1 0 -1.422244 3.309226 -1.485086 8 6 0 -0.495373 1.408272 0.031244 9 8 0 0.197266 0.687555 0.993026 10 8 0 -0.197266 -0.687555 0.993026 11 6 0 0.495373 -1.408272 0.031244 12 6 0 -0.016434 -2.804636 0.010656 13 6 0 0.612199 -3.682204 -0.873016 14 6 0 0.197266 -5.000375 -0.955185 15 6 0 -0.849255 -5.449377 -0.158790 16 6 0 -1.480184 -4.577381 0.720027 17 6 0 -1.068746 -3.257435 0.809449 18 1 0 -1.564410 -2.581746 1.490581 19 1 0 -2.297275 -4.926159 1.338161 20 1 0 -1.175011 -6.480015 -0.224027 21 1 0 0.688601 -5.677423 -1.641880 22 1 0 1.422244 -3.309226 -1.485086 23 8 0 1.402738 -0.967990 -0.616032 24 8 0 -1.402738 0.967990 -0.616032 25 1 0 1.564410 2.581746 1.490581 26 1 0 2.297275 4.926159 1.338161 27 1 0 1.175011 6.480015 -0.224027 28 1 0 -0.688601 5.677423 -1.641880 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6413160 0.1648606 0.1624005 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 291 symmetry adapted cartesian basis functions of A symmetry. There are 291 symmetry adapted cartesian basis functions of B symmetry. There are 273 symmetry adapted basis functions of A symmetry. There are 273 symmetry adapted basis functions of B symmetry. 546 basis functions, 836 primitive gaussians, 582 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1180.6014392364 Hartrees. NAtoms= 28 NActive= 28 NUniq= 14 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 546 RedAO= T EigKep= 1.70D-06 NBF= 273 273 NBsUse= 546 1.00D-06 EigRej= -1.00D+00 NBFU= 273 273 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122252/Gau-1316995.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999985 -0.000000 -0.000000 0.005522 Ang= 0.63 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -840.596510834 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0037 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 -0.001802378 0.000158748 -0.001058219 2 6 -0.001685338 0.000073565 0.000973417 3 6 -0.000495736 -0.000228868 0.001963375 4 6 0.002565967 0.000305873 -0.000348218 5 6 -0.000172450 0.000962974 -0.003009422 6 6 0.000392886 -0.000422980 -0.001691458 7 1 -0.000325217 -0.000061743 -0.000351439 8 6 -0.000922280 -0.008135062 0.000081740 9 8 0.003372169 0.004655630 -0.000554273 10 8 -0.005096949 -0.001206070 -0.002433133 11 6 0.004794635 0.000390352 0.006625377 12 6 -0.001655268 0.002692461 -0.000156278 13 6 -0.000815597 0.001268403 0.000959301 14 6 0.000814187 0.001817633 -0.000653378 15 6 0.001648723 -0.000000335 -0.001036836 16 6 0.001336402 -0.001452465 -0.000507298 17 6 -0.002228195 -0.000981418 0.000933257 18 1 -0.000568316 -0.000645816 0.000123269 19 1 0.000346516 -0.000450935 -0.000207907 20 1 0.000447477 0.000008203 -0.000321566 21 1 0.000349171 0.000493694 -0.000248926 22 1 0.000122607 0.000466964 0.000000508 23 8 -0.001139115 -0.004743875 -0.004833086 24 8 0.001133486 0.004755133 0.004823336 25 1 0.000802522 0.000177404 0.000282388 26 1 -0.000124446 0.000006795 0.000592544 27 1 -0.000478951 0.000054746 0.000267050 28 1 -0.000616513 0.000040990 -0.000214124 ------------------------------------------------------------------- Cartesian Forces: Max 0.008135062 RMS 0.002081574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004933139 RMS 0.001424658 Search for a local minimum. Step number 7 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 5 3 7 6 DE= 9.51D-04 DEPred=-8.97D-04 R=-1.06D+00 Trust test=-1.06D+00 RLast= 4.25D-01 DXMaxT set to 1.06D-01 ITU= -1 0 -1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00238 0.00298 0.00369 0.00576 Eigenvalues --- 0.01293 0.01293 0.01735 0.01758 0.01764 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.02209 0.05439 Eigenvalues --- 0.15688 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16004 Eigenvalues --- 0.20053 0.22000 0.22000 0.22001 0.22230 Eigenvalues --- 0.23477 0.23561 0.24969 0.24990 0.25000 Eigenvalues --- 0.25000 0.25000 0.25776 0.26904 0.28519 Eigenvalues --- 0.30321 0.32377 0.33783 0.34811 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34832 0.34853 0.37063 0.38266 Eigenvalues --- 0.38268 0.38424 0.38445 0.41714 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41791 0.41815 Eigenvalues --- 0.47331 0.74643 0.81414 RFO step: Lambda=-2.19912952D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.69024. Iteration 1 RMS(Cart)= 0.12556551 RMS(Int)= 0.00211073 Iteration 2 RMS(Cart)= 0.00701547 RMS(Int)= 0.00015176 Iteration 3 RMS(Cart)= 0.00000771 RMS(Int)= 0.00015172 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015172 ClnCor: largest displacement from symmetrization is 1.55D-09 for atom 24. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62601 0.00242 0.00344 0.00174 0.00519 2.63120 R2 2.61609 0.00283 0.00394 0.00223 0.00618 2.62227 R3 2.04523 0.00064 0.00119 0.00047 0.00166 2.04690 R4 2.62581 0.00231 0.00302 0.00189 0.00491 2.63072 R5 2.04631 0.00055 0.00104 0.00041 0.00146 2.04777 R6 2.61817 0.00295 0.00395 0.00229 0.00623 2.62440 R7 2.04525 0.00060 0.00106 0.00050 0.00156 2.04681 R8 2.63917 0.00129 0.00293 0.00037 0.00330 2.64247 R9 2.04071 0.00083 0.00156 0.00064 0.00220 2.04291 R10 2.63627 0.00261 0.00143 0.00303 0.00447 2.64074 R11 2.81068 0.00035 -0.00251 0.00212 -0.00039 2.81029 R12 2.04398 0.00033 0.00065 0.00022 0.00087 2.04484 R13 2.62135 -0.00025 0.00526 -0.00380 0.00145 2.62280 R14 2.26462 -0.00493 -0.00287 -0.00454 -0.00741 2.25721 R15 2.70342 -0.00063 -0.01149 0.00570 -0.00580 2.69763 R16 2.62135 -0.00025 0.00526 -0.00380 0.00145 2.62280 R17 2.81068 0.00035 -0.00251 0.00212 -0.00039 2.81029 R18 2.26462 -0.00493 -0.00287 -0.00454 -0.00741 2.25721 R19 2.63627 0.00261 0.00143 0.00303 0.00447 2.64074 R20 2.63917 0.00129 0.00293 0.00037 0.00330 2.64247 R21 2.61609 0.00283 0.00394 0.00223 0.00618 2.62227 R22 2.04398 0.00033 0.00065 0.00022 0.00087 2.04484 R23 2.62601 0.00242 0.00344 0.00174 0.00519 2.63120 R24 2.04523 0.00064 0.00119 0.00047 0.00166 2.04690 R25 2.62581 0.00231 0.00302 0.00189 0.00491 2.63072 R26 2.04631 0.00055 0.00104 0.00041 0.00146 2.04777 R27 2.61817 0.00295 0.00395 0.00229 0.00623 2.62440 R28 2.04525 0.00060 0.00106 0.00050 0.00156 2.04681 R29 2.04071 0.00083 0.00156 0.00064 0.00220 2.04291 A1 2.09366 -0.00007 0.00112 -0.00066 0.00046 2.09412 A2 2.09830 -0.00012 -0.00165 0.00036 -0.00129 2.09702 A3 2.09122 0.00019 0.00053 0.00030 0.00083 2.09205 A4 2.09630 -0.00009 0.00040 -0.00044 -0.00004 2.09626 A5 2.09388 0.00006 -0.00076 0.00062 -0.00014 2.09374 A6 2.09300 0.00003 0.00036 -0.00017 0.00018 2.09319 A7 2.09885 -0.00000 -0.00181 0.00100 -0.00081 2.09804 A8 2.09645 -0.00010 -0.00043 -0.00017 -0.00060 2.09585 A9 2.08788 0.00010 0.00224 -0.00083 0.00141 2.08929 A10 2.08947 0.00010 0.00088 -0.00028 0.00061 2.09008 A11 2.09498 0.00014 0.00173 -0.00065 0.00108 2.09606 A12 2.09872 -0.00024 -0.00261 0.00093 -0.00168 2.09704 A13 2.09195 0.00015 0.00122 -0.00048 0.00074 2.09269 A14 2.16006 -0.00230 -0.01209 0.00138 -0.01071 2.14935 A15 2.03117 0.00215 0.01088 -0.00090 0.00998 2.04115 A16 2.09614 -0.00009 -0.00180 0.00086 -0.00095 2.09519 A17 2.11674 -0.00031 -0.00273 0.00029 -0.00244 2.11429 A18 2.07031 0.00040 0.00454 -0.00115 0.00339 2.07370 A19 1.90240 0.00408 0.01088 0.00676 0.01836 1.92076 A20 2.21179 -0.00043 -0.00178 -0.00066 -0.00172 2.21007 A21 2.16720 -0.00346 -0.00825 -0.00748 -0.01501 2.15219 A22 1.94090 -0.00027 -0.00672 0.00434 -0.00238 1.93851 A23 1.94090 -0.00027 -0.00672 0.00434 -0.00238 1.93851 A24 1.90240 0.00408 0.01088 0.00676 0.01836 1.92076 A25 2.16720 -0.00346 -0.00825 -0.00748 -0.01501 2.15219 A26 2.21179 -0.00043 -0.00178 -0.00066 -0.00172 2.21007 A27 2.03117 0.00215 0.01088 -0.00090 0.00998 2.04115 A28 2.16006 -0.00230 -0.01209 0.00138 -0.01071 2.14935 A29 2.09195 0.00015 0.00122 -0.00048 0.00074 2.09269 A30 2.09614 -0.00009 -0.00180 0.00086 -0.00095 2.09519 A31 2.07031 0.00040 0.00454 -0.00115 0.00339 2.07370 A32 2.11674 -0.00031 -0.00273 0.00029 -0.00244 2.11429 A33 2.09366 -0.00007 0.00112 -0.00066 0.00046 2.09412 A34 2.09122 0.00019 0.00053 0.00030 0.00083 2.09205 A35 2.09830 -0.00012 -0.00165 0.00036 -0.00129 2.09702 A36 2.09630 -0.00009 0.00040 -0.00044 -0.00004 2.09626 A37 2.09388 0.00006 -0.00076 0.00062 -0.00014 2.09374 A38 2.09300 0.00003 0.00036 -0.00017 0.00018 2.09319 A39 2.09885 -0.00000 -0.00181 0.00100 -0.00081 2.09804 A40 2.09645 -0.00010 -0.00043 -0.00017 -0.00060 2.09585 A41 2.08788 0.00010 0.00224 -0.00083 0.00141 2.08929 A42 2.08947 0.00010 0.00088 -0.00028 0.00061 2.09008 A43 2.09872 -0.00024 -0.00261 0.00093 -0.00168 2.09704 A44 2.09498 0.00014 0.00173 -0.00065 0.00108 2.09606 D1 0.00008 0.00005 0.00042 0.00014 0.00056 0.00064 D2 3.13991 0.00004 0.00043 0.00045 0.00087 3.14078 D3 -3.13928 -0.00000 -0.00039 -0.00017 -0.00057 -3.13985 D4 0.00055 -0.00002 -0.00038 0.00013 -0.00025 0.00030 D5 0.00289 -0.00009 -0.00137 -0.00083 -0.00220 0.00069 D6 -3.13810 -0.00009 -0.00136 0.00008 -0.00128 -3.13939 D7 -3.14093 -0.00004 -0.00056 -0.00052 -0.00108 3.14118 D8 0.00127 -0.00003 -0.00056 0.00040 -0.00016 0.00110 D9 -0.00214 0.00006 0.00081 0.00059 0.00140 -0.00075 D10 3.13831 -0.00003 0.00021 0.00034 0.00055 3.13886 D11 3.14121 0.00008 0.00080 0.00028 0.00108 -3.14089 D12 -0.00152 -0.00001 0.00020 0.00003 0.00023 -0.00129 D13 0.00122 -0.00013 -0.00107 -0.00062 -0.00169 -0.00047 D14 3.13700 -0.00012 -0.00059 0.00050 -0.00009 3.13691 D15 -3.13924 -0.00004 -0.00047 -0.00037 -0.00084 -3.14008 D16 -0.00346 -0.00003 0.00001 0.00075 0.00076 -0.00270 D17 0.00174 0.00009 0.00012 -0.00007 0.00005 0.00179 D18 3.13909 0.00014 0.00073 0.00130 0.00202 3.14111 D19 -3.13403 0.00007 -0.00038 -0.00119 -0.00156 -3.13559 D20 0.00332 0.00012 0.00023 0.00018 0.00041 0.00373 D21 -0.00380 0.00002 0.00110 0.00079 0.00190 -0.00190 D22 3.13721 0.00001 0.00109 -0.00009 0.00100 3.13821 D23 -3.14146 -0.00001 0.00058 -0.00049 0.00009 -3.14136 D24 -0.00045 -0.00002 0.00057 -0.00137 -0.00081 -0.00126 D25 0.04464 -0.00128 -0.02942 0.03715 0.00774 0.05238 D26 3.12357 0.00202 0.03809 0.01295 0.05103 -3.10858 D27 -3.10106 -0.00124 -0.02884 0.03847 0.00964 -3.09142 D28 -0.02213 0.00206 0.03866 0.01428 0.05293 0.03081 D29 -3.07524 -0.00120 -0.09101 -0.02216 -0.11316 3.09478 D30 0.12705 -0.00451 -0.15626 0.00099 -0.15527 -0.02822 D31 1.46441 -0.00095 0.09973 -0.05960 0.04014 1.50454 D32 -3.07524 -0.00120 -0.09101 -0.02216 -0.11316 3.09478 D33 0.12705 -0.00451 -0.15626 0.00099 -0.15527 -0.02822 D34 -3.10106 -0.00124 -0.02884 0.03847 0.00964 -3.09142 D35 0.04464 -0.00128 -0.02942 0.03715 0.00774 0.05238 D36 -0.02213 0.00206 0.03866 0.01428 0.05293 0.03081 D37 3.12357 0.00202 0.03809 0.01295 0.05103 -3.10858 D38 -3.14146 -0.00001 0.00058 -0.00049 0.00009 -3.14136 D39 -0.00045 -0.00002 0.00057 -0.00137 -0.00081 -0.00126 D40 -0.00380 0.00002 0.00110 0.00079 0.00190 -0.00190 D41 3.13721 0.00001 0.00109 -0.00009 0.00100 3.13821 D42 3.13909 0.00014 0.00073 0.00130 0.00202 3.14111 D43 0.00332 0.00012 0.00023 0.00018 0.00041 0.00373 D44 0.00174 0.00009 0.00012 -0.00007 0.00005 0.00179 D45 -3.13403 0.00007 -0.00038 -0.00119 -0.00156 -3.13559 D46 0.00289 -0.00009 -0.00137 -0.00083 -0.00220 0.00069 D47 -3.14093 -0.00004 -0.00056 -0.00052 -0.00108 3.14118 D48 -3.13810 -0.00009 -0.00136 0.00008 -0.00128 -3.13939 D49 0.00127 -0.00003 -0.00056 0.00040 -0.00016 0.00110 D50 0.00008 0.00005 0.00042 0.00014 0.00056 0.00064 D51 3.13991 0.00004 0.00043 0.00045 0.00087 3.14078 D52 -3.13928 -0.00000 -0.00039 -0.00017 -0.00057 -3.13985 D53 0.00055 -0.00002 -0.00038 0.00013 -0.00025 0.00030 D54 -0.00214 0.00006 0.00081 0.00059 0.00140 -0.00075 D55 3.13831 -0.00003 0.00021 0.00034 0.00055 3.13886 D56 3.14121 0.00008 0.00080 0.00028 0.00108 -3.14089 D57 -0.00152 -0.00001 0.00020 0.00003 0.00023 -0.00129 D58 0.00122 -0.00013 -0.00107 -0.00062 -0.00169 -0.00047 D59 3.13700 -0.00012 -0.00059 0.00050 -0.00009 3.13691 D60 -3.13924 -0.00004 -0.00047 -0.00037 -0.00084 -3.14008 D61 -0.00346 -0.00003 0.00001 0.00075 0.00076 -0.00270 Item Value Threshold Converged? Maximum Force 0.004933 0.000450 NO RMS Force 0.001425 0.000300 NO Maximum Displacement 0.465784 0.001800 NO RMS Displacement 0.124865 0.001200 NO Predicted change in Energy=-3.577219D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.344726 0.037870 -0.107080 2 6 0 0.329756 0.025863 1.285157 3 6 0 1.526340 0.038644 1.996507 4 6 0 2.740047 0.062515 1.321946 5 6 0 2.756766 0.073126 -0.076248 6 6 0 1.553904 0.061848 -0.787427 7 1 0 1.587333 0.073549 -1.868933 8 6 0 4.011359 0.099144 -0.874314 9 8 0 5.112686 0.042302 -0.031589 10 8 0 6.328755 0.003705 -0.778254 11 6 0 6.761418 1.284190 -1.093688 12 6 0 8.060945 1.220341 -1.813927 13 6 0 8.660780 2.437671 -2.147220 14 6 0 9.874252 2.453062 -2.820131 15 6 0 10.494339 1.254835 -3.164274 16 6 0 9.898534 0.040496 -2.835044 17 6 0 8.684225 0.017829 -2.161526 18 1 0 8.221052 -0.926202 -1.910592 19 1 0 10.379989 -0.891381 -3.105177 20 1 0 11.441584 1.267268 -3.690421 21 1 0 10.336415 3.398308 -3.077380 22 1 0 8.161553 3.357568 -1.872501 23 8 0 6.160084 2.272027 -0.794819 24 8 0 4.097856 0.140983 -2.064909 25 1 0 3.668100 0.076786 1.876207 26 1 0 1.514216 0.031859 3.079545 27 1 0 -0.614723 0.007898 1.816095 28 1 0 -0.585911 0.029573 -0.661252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392369 0.000000 3 C 2.412734 1.392119 0.000000 4 C 2.789316 2.410851 1.388772 0.000000 5 C 2.412494 2.783170 2.410694 1.398334 0.000000 6 C 1.387645 2.407372 2.784167 2.419998 1.397419 7 H 2.156263 3.395888 3.866078 3.392724 2.140396 8 C 3.746545 4.268828 3.797446 2.537939 1.487142 9 O 4.768560 4.960899 4.120081 2.731644 2.356545 10 O 6.021647 6.343985 5.546504 4.158499 3.640980 11 C 6.610646 6.971985 6.205379 4.847597 4.305706 12 C 7.990719 8.414416 7.656166 6.283806 5.698241 13 C 8.892579 9.327593 8.592208 7.261650 6.688601 14 C 10.198316 10.669681 9.935645 8.588852 7.990719 15 C 10.669681 11.163627 10.418147 9.037524 8.414416 16 C 9.935645 10.418147 9.666309 8.277982 7.656166 17 C 8.588852 9.037524 8.277982 6.889834 6.283806 18 H 8.137481 8.566901 7.811243 6.439586 5.849949 19 H 10.514685 11.005615 10.260567 8.881331 8.259432 20 H 11.725698 12.238063 11.496205 10.113950 9.482315 21 H 10.952125 11.425337 10.707431 9.390760 8.804243 22 H 8.674093 9.077891 8.367230 7.103139 6.574634 23 O 6.267601 6.585156 5.852442 4.589039 4.115104 24 O 4.234348 5.043290 4.808145 3.649737 2.399562 25 H 3.870368 3.390645 2.145475 1.081060 2.154675 26 H 3.394454 2.150072 1.083127 2.143072 3.391852 27 H 2.149428 1.083632 2.148870 3.391408 3.866801 28 H 1.083172 2.151038 3.394903 3.872487 3.393761 6 7 8 9 10 6 C 0.000000 7 H 1.082085 0.000000 8 C 2.459273 2.620272 0.000000 9 O 3.638214 3.975541 1.387926 0.000000 10 O 4.775213 4.865752 2.321348 1.427522 0.000000 11 C 5.357809 5.370085 3.002546 2.321348 1.387926 12 C 6.688601 6.574634 4.305706 3.640980 2.356545 13 C 7.615856 7.463255 5.357809 4.775213 3.638214 14 C 8.892579 8.674093 6.610646 6.021647 4.768560 15 C 9.327593 9.077891 6.971985 6.343985 4.960899 16 C 8.592208 8.367230 6.205379 5.546504 4.120081 17 C 7.261650 7.103139 4.847597 4.158499 2.731644 18 H 6.832906 6.708761 4.454966 3.759068 2.393262 19 H 9.174987 8.931416 6.820362 6.169537 4.756916 20 H 10.375289 10.092029 8.031389 7.412324 6.018167 21 H 9.669970 9.437203 7.466211 6.915703 5.733293 22 H 7.463255 7.348820 5.370085 4.865752 3.975541 23 O 5.108995 5.186239 3.056919 2.578999 2.274645 24 O 2.847790 2.519063 1.194465 2.274645 2.578999 25 H 3.400734 4.284352 2.771948 2.393262 3.759068 26 H 3.867292 4.949194 4.676885 4.756916 6.169537 27 H 3.388832 4.293343 5.352314 6.018167 7.412324 28 H 2.143775 2.486647 4.602730 5.733293 6.915703 11 12 13 14 15 11 C 0.000000 12 C 1.487142 0.000000 13 C 2.459273 1.397419 0.000000 14 C 3.746545 2.412494 1.387645 0.000000 15 C 4.268828 2.783170 2.407372 1.392369 0.000000 16 C 3.797446 2.410694 2.784167 2.412734 1.392119 17 C 2.537939 1.398334 2.419998 2.789316 2.410851 18 H 2.771948 2.154675 3.400734 3.870368 3.390645 19 H 4.676885 3.391852 3.867292 3.394454 2.150072 20 H 5.352314 3.866801 3.388832 2.149428 1.083632 21 H 4.602730 3.393761 2.143775 1.083172 2.151038 22 H 2.620272 2.140396 1.082085 2.156263 3.395888 23 O 1.194465 2.399562 2.847790 4.234348 5.043290 24 O 3.056919 4.115104 5.108995 6.267601 6.585156 25 H 4.454966 5.849949 6.832906 8.137481 8.566901 26 H 6.820362 8.259432 9.174987 10.514685 11.005615 27 H 8.031389 9.482315 10.375289 11.725698 12.238063 28 H 7.466211 8.804243 9.669970 10.952125 11.425337 16 17 18 19 20 16 C 0.000000 17 C 1.388772 0.000000 18 H 2.145475 1.081060 0.000000 19 H 1.083127 2.143072 2.467642 0.000000 20 H 2.148870 3.391408 4.283798 2.475734 0.000000 21 H 3.394903 3.872487 4.953537 4.290000 2.477609 22 H 3.866078 3.392724 4.284352 4.949194 4.293343 23 O 4.808145 3.649737 3.964997 5.757821 6.106414 24 O 5.852442 4.589039 4.261859 6.450824 7.605337 25 H 7.811243 6.439586 6.006264 8.414333 9.634919 26 H 10.260567 8.881331 8.414333 10.849198 12.079376 27 H 11.496205 10.113950 9.634919 12.079376 13.313987 28 H 10.707431 9.390760 8.946337 11.272617 12.464685 21 22 23 24 25 21 H 0.000000 22 H 2.486647 0.000000 23 O 4.890842 2.519063 0.000000 24 O 7.110195 5.186239 3.226029 0.000000 25 H 8.946337 6.708761 4.261859 3.964997 0.000000 26 H 11.272617 8.931416 6.450824 5.757821 2.467642 27 H 12.464685 10.092029 7.605337 6.106414 4.283798 28 H 11.682604 9.437203 7.110195 4.890842 4.953537 26 27 28 26 H 0.000000 27 H 2.475734 0.000000 28 H 4.290000 2.477609 0.000000 Stoichiometry C14H10O4 Framework group C2[X(C14H10O4)] Deg. of freedom 40 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.598998 5.063854 -0.855114 2 6 0 0.376228 5.569120 0.000650 3 6 0 1.071264 4.712937 0.850281 4 6 0 0.795251 3.351870 0.849429 5 6 0 -0.184889 2.843115 -0.008378 6 6 0 -0.879726 3.704915 -0.861186 7 1 0 -1.632330 3.291928 -1.519925 8 6 0 -0.540634 1.400548 -0.071924 9 8 0 0.184889 0.689399 0.873710 10 8 0 -0.184889 -0.689399 0.873710 11 6 0 0.540634 -1.400548 -0.071924 12 6 0 0.184889 -2.843115 -0.008378 13 6 0 0.879726 -3.704915 -0.861186 14 6 0 0.598998 -5.063854 -0.855114 15 6 0 -0.376228 -5.569120 0.000650 16 6 0 -1.071264 -4.712937 0.850281 17 6 0 -0.795251 -3.351870 0.849429 18 1 0 -1.339120 -2.688040 1.506869 19 1 0 -1.831593 -5.106030 1.514015 20 1 0 -0.595692 -6.630288 0.004563 21 1 0 1.139080 -5.729163 -1.517637 22 1 0 1.632330 -3.291928 -1.519925 23 8 0 1.341604 -0.895496 -0.800014 24 8 0 -1.341604 0.895496 -0.800014 25 1 0 1.339120 2.688040 1.506869 26 1 0 1.831593 5.106030 1.514015 27 1 0 0.595692 6.630288 0.004563 28 1 0 -1.139080 5.729163 -1.517637 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7300389 0.1603646 0.1590998 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 291 symmetry adapted cartesian basis functions of A symmetry. There are 291 symmetry adapted cartesian basis functions of B symmetry. There are 273 symmetry adapted basis functions of A symmetry. There are 273 symmetry adapted basis functions of B symmetry. 546 basis functions, 836 primitive gaussians, 582 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1177.4091283185 Hartrees. NAtoms= 28 NActive= 28 NUniq= 14 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 546 RedAO= T EigKep= 1.76D-06 NBF= 273 273 NBsUse= 546 1.00D-06 EigRej= -1.00D+00 NBFU= 273 273 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/122252/Gau-1316995.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999423 0.000000 0.000000 -0.033958 Ang= -3.89 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999219 0.000000 -0.000000 -0.039509 Ang= -4.53 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (A) (B) (B) (A) (B) (B) (B) (A) (B) (B) (B) (B) (B) (B) (B) (A) (A) (B) 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RB3LYP) = -840.597714922 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0038 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 0.000299201 -0.000029559 -0.000013380 2 6 0.000237044 -0.000005575 0.000054769 3 6 -0.000136217 0.000012807 -0.000090300 4 6 0.000003362 -0.000036161 -0.000337290 5 6 -0.000060861 0.000388704 0.000214275 6 6 0.000035163 0.000092687 0.000090205 7 1 0.000007306 0.000019020 -0.000003056 8 6 0.000383373 -0.001452418 0.000911248 9 8 0.000171302 0.000302459 0.000533875 10 8 -0.000048532 -0.000548000 -0.000321230 11 6 0.000833261 -0.000980850 0.001196025 12 6 -0.000055922 -0.000155137 -0.000416550 13 6 -0.000033656 -0.000095702 -0.000087595 14 6 -0.000215415 -0.000138013 0.000158502 15 6 -0.000151279 -0.000165953 0.000093779 16 6 0.000056659 0.000146311 -0.000047500 17 6 -0.000130492 0.000290421 0.000117095 18 1 -0.000075901 -0.000053595 -0.000012934 19 1 -0.000009259 0.000010984 -0.000009093 20 1 -0.000029817 -0.000027041 0.000010974 21 1 -0.000030916 -0.000018040 0.000033268 22 1 -0.000016313 -0.000001007 -0.000012544 23 8 -0.000532553 0.001993455 -0.000150366 24 8 -0.000662423 0.000396497 -0.001919393 25 1 0.000078123 0.000049152 0.000016782 26 1 -0.000002485 0.000012504 -0.000011249 27 1 0.000040636 0.000005405 0.000007763 28 1 0.000046613 -0.000013353 -0.000006081 ------------------------------------------------------------------- Cartesian Forces: Max 0.001993455 RMS 0.000444460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001879107 RMS 0.000396380 Search for a local minimum. Step number 8 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 4 5 3 7 6 8 DE= -2.53D-04 DEPred=-3.58D-04 R= 7.07D-01 TightC=F SS= 1.41D+00 RLast= 1.81D-01 DXNew= 1.7838D-01 5.4292D-01 Trust test= 7.07D-01 RLast= 1.81D-01 DXMaxT set to 1.78D-01 ITU= 1 -1 0 -1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00237 0.00280 0.00369 0.01076 Eigenvalues --- 0.01293 0.01294 0.01756 0.01759 0.01764 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01766 0.02804 0.06027 Eigenvalues --- 0.13687 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16005 Eigenvalues --- 0.17024 0.22000 0.22000 0.22000 0.22115 Eigenvalues --- 0.23478 0.23502 0.24997 0.25000 0.25000 Eigenvalues --- 0.25000 0.25030 0.26093 0.27120 0.28519 Eigenvalues --- 0.30599 0.32377 0.33282 0.34729 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34829 0.36253 0.38270 Eigenvalues --- 0.38277 0.38439 0.38455 0.41674 0.41777 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41798 Eigenvalues --- 0.48699 0.73710 0.74643 RFO step: Lambda=-1.03030402D-04 EMin= 2.28685757D-03 Quartic linear search produced a step of -0.21097. Iteration 1 RMS(Cart)= 0.05696680 RMS(Int)= 0.00080182 Iteration 2 RMS(Cart)= 0.00161420 RMS(Int)= 0.00001902 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00001902 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001902 ClnCor: largest displacement from symmetrization is 3.74D-09 for atom 26. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63120 -0.00000 -0.00004 -0.00077 -0.00081 2.63039 R2 2.62227 -0.00030 -0.00010 -0.00141 -0.00151 2.62076 R3 2.04690 -0.00004 0.00001 -0.00040 -0.00038 2.04651 R4 2.63072 -0.00028 -0.00011 -0.00108 -0.00120 2.62953 R5 2.04777 -0.00003 0.00001 -0.00034 -0.00033 2.04744 R6 2.62440 -0.00015 -0.00011 -0.00116 -0.00127 2.62313 R7 2.04681 -0.00001 -0.00000 -0.00030 -0.00031 2.04651 R8 2.64247 -0.00036 0.00020 -0.00144 -0.00124 2.64123 R9 2.04291 0.00008 0.00001 -0.00026 -0.00024 2.04266 R10 2.64074 -0.00036 -0.00050 -0.00066 -0.00116 2.63958 R11 2.81029 -0.00051 -0.00069 -0.00026 -0.00095 2.80934 R12 2.04484 0.00000 0.00001 -0.00015 -0.00014 2.04471 R13 2.62280 0.00042 0.00130 -0.00042 0.00088 2.62368 R14 2.25721 0.00188 0.00069 0.00282 0.00350 2.26072 R15 2.69763 -0.00067 -0.00229 0.00355 0.00126 2.69888 R16 2.62280 0.00042 0.00130 -0.00042 0.00088 2.62368 R17 2.81029 -0.00051 -0.00069 -0.00026 -0.00095 2.80934 R18 2.25721 0.00188 0.00069 0.00282 0.00350 2.26072 R19 2.64074 -0.00036 -0.00050 -0.00066 -0.00116 2.63958 R20 2.64247 -0.00036 0.00020 -0.00144 -0.00124 2.64123 R21 2.62227 -0.00030 -0.00010 -0.00141 -0.00151 2.62076 R22 2.04484 0.00000 0.00001 -0.00015 -0.00014 2.04471 R23 2.63120 -0.00000 -0.00004 -0.00077 -0.00081 2.63039 R24 2.04690 -0.00004 0.00001 -0.00040 -0.00038 2.04651 R25 2.63072 -0.00028 -0.00011 -0.00108 -0.00120 2.62953 R26 2.04777 -0.00003 0.00001 -0.00034 -0.00033 2.04744 R27 2.62440 -0.00015 -0.00011 -0.00116 -0.00127 2.62313 R28 2.04681 -0.00001 -0.00000 -0.00030 -0.00031 2.04651 R29 2.04291 0.00008 0.00001 -0.00026 -0.00024 2.04266 A1 2.09412 0.00005 0.00025 -0.00025 -0.00000 2.09412 A2 2.09702 0.00001 -0.00023 0.00064 0.00041 2.09742 A3 2.09205 -0.00005 -0.00001 -0.00039 -0.00041 2.09164 A4 2.09626 0.00003 0.00013 -0.00001 0.00013 2.09639 A5 2.09374 0.00001 -0.00020 0.00034 0.00014 2.09388 A6 2.09319 -0.00004 0.00007 -0.00034 -0.00027 2.09292 A7 2.09804 -0.00011 -0.00038 0.00035 -0.00003 2.09801 A8 2.09585 0.00005 -0.00000 0.00030 0.00029 2.09615 A9 2.08929 0.00006 0.00039 -0.00065 -0.00026 2.08903 A10 2.09008 -0.00002 0.00014 -0.00046 -0.00032 2.08975 A11 2.09606 0.00004 0.00030 -0.00041 -0.00011 2.09596 A12 2.09704 -0.00002 -0.00044 0.00086 0.00042 2.09746 A13 2.09269 0.00023 0.00022 0.00036 0.00057 2.09326 A14 2.14935 -0.00036 -0.00144 0.00280 0.00136 2.15070 A15 2.04115 0.00013 0.00122 -0.00315 -0.00193 2.03922 A16 2.09519 -0.00018 -0.00035 0.00000 -0.00035 2.09484 A17 2.11429 0.00010 -0.00032 0.00117 0.00085 2.11515 A18 2.07370 0.00008 0.00067 -0.00118 -0.00050 2.07320 A19 1.92076 -0.00131 -0.00055 -0.00594 -0.00640 1.91436 A20 2.21007 -0.00024 -0.00018 -0.00073 -0.00082 2.20925 A21 2.15219 0.00156 0.00065 0.00657 0.00730 2.15949 A22 1.93851 0.00020 -0.00155 0.00311 0.00156 1.94007 A23 1.93851 0.00020 -0.00155 0.00311 0.00156 1.94007 A24 1.92076 -0.00131 -0.00055 -0.00594 -0.00640 1.91436 A25 2.15219 0.00156 0.00065 0.00657 0.00730 2.15949 A26 2.21007 -0.00024 -0.00018 -0.00073 -0.00082 2.20925 A27 2.04115 0.00013 0.00122 -0.00315 -0.00193 2.03922 A28 2.14935 -0.00036 -0.00144 0.00280 0.00136 2.15070 A29 2.09269 0.00023 0.00022 0.00036 0.00057 2.09326 A30 2.09519 -0.00018 -0.00035 0.00000 -0.00035 2.09484 A31 2.07370 0.00008 0.00067 -0.00118 -0.00050 2.07320 A32 2.11429 0.00010 -0.00032 0.00117 0.00085 2.11515 A33 2.09412 0.00005 0.00025 -0.00025 -0.00000 2.09412 A34 2.09205 -0.00005 -0.00001 -0.00039 -0.00041 2.09164 A35 2.09702 0.00001 -0.00023 0.00064 0.00041 2.09742 A36 2.09626 0.00003 0.00013 -0.00001 0.00013 2.09639 A37 2.09374 0.00001 -0.00020 0.00034 0.00014 2.09388 A38 2.09319 -0.00004 0.00007 -0.00034 -0.00027 2.09292 A39 2.09804 -0.00011 -0.00038 0.00035 -0.00003 2.09801 A40 2.09585 0.00005 -0.00000 0.00030 0.00029 2.09615 A41 2.08929 0.00006 0.00039 -0.00065 -0.00026 2.08903 A42 2.09008 -0.00002 0.00014 -0.00046 -0.00032 2.08975 A43 2.09704 -0.00002 -0.00044 0.00086 0.00042 2.09746 A44 2.09606 0.00004 0.00030 -0.00041 -0.00011 2.09596 D1 0.00064 -0.00000 0.00001 0.00019 0.00020 0.00084 D2 3.14078 -0.00002 -0.00005 -0.00037 -0.00042 3.14036 D3 -3.13985 0.00001 -0.00000 0.00049 0.00049 -3.13935 D4 0.00030 -0.00001 -0.00006 -0.00007 -0.00013 0.00017 D5 0.00069 0.00003 0.00005 0.00045 0.00050 0.00118 D6 -3.13939 0.00001 -0.00015 0.00068 0.00054 -3.13885 D7 3.14118 0.00002 0.00006 0.00015 0.00021 3.14138 D8 0.00110 0.00000 -0.00014 0.00038 0.00025 0.00135 D9 -0.00075 -0.00002 -0.00005 -0.00069 -0.00074 -0.00149 D10 3.13886 -0.00002 -0.00005 -0.00100 -0.00105 3.13781 D11 -3.14089 -0.00001 0.00002 -0.00013 -0.00012 -3.14101 D12 -0.00129 -0.00001 0.00001 -0.00044 -0.00042 -0.00171 D13 -0.00047 0.00001 0.00003 0.00054 0.00057 0.00010 D14 3.13691 -0.00001 -0.00016 -0.00122 -0.00138 3.13553 D15 -3.14008 0.00001 0.00003 0.00085 0.00088 -3.13920 D16 -0.00270 -0.00001 -0.00016 -0.00092 -0.00107 -0.00378 D17 0.00179 0.00001 0.00003 0.00010 0.00013 0.00191 D18 3.14111 -0.00001 -0.00020 -0.00121 -0.00141 3.13970 D19 -3.13559 0.00004 0.00021 0.00187 0.00208 -3.13351 D20 0.00373 0.00002 -0.00002 0.00056 0.00055 0.00428 D21 -0.00190 -0.00004 -0.00006 -0.00060 -0.00066 -0.00256 D22 3.13821 -0.00002 0.00012 -0.00082 -0.00070 3.13751 D23 -3.14136 -0.00002 0.00016 0.00062 0.00078 -3.14059 D24 -0.00126 0.00000 0.00035 0.00040 0.00074 -0.00052 D25 0.05238 -0.00030 -0.01062 0.02194 0.01131 0.06369 D26 -3.10858 0.00034 0.00087 0.01602 0.01690 -3.09168 D27 -3.09142 -0.00032 -0.01085 0.02067 0.00982 -3.08160 D28 0.03081 0.00031 0.00065 0.01476 0.01541 0.04621 D29 3.09478 0.00067 -0.00394 0.01209 0.00815 3.10293 D30 -0.02822 0.00009 -0.01500 0.01786 0.00286 -0.02536 D31 1.50454 0.00097 0.02202 0.04438 0.06639 1.57094 D32 3.09478 0.00067 -0.00394 0.01209 0.00815 3.10293 D33 -0.02822 0.00009 -0.01500 0.01786 0.00286 -0.02536 D34 -3.09142 -0.00032 -0.01085 0.02067 0.00982 -3.08160 D35 0.05238 -0.00030 -0.01062 0.02194 0.01131 0.06369 D36 0.03081 0.00031 0.00065 0.01476 0.01541 0.04621 D37 -3.10858 0.00034 0.00087 0.01602 0.01690 -3.09168 D38 -3.14136 -0.00002 0.00016 0.00062 0.00078 -3.14059 D39 -0.00126 0.00000 0.00035 0.00040 0.00074 -0.00052 D40 -0.00190 -0.00004 -0.00006 -0.00060 -0.00066 -0.00256 D41 3.13821 -0.00002 0.00012 -0.00082 -0.00070 3.13751 D42 3.14111 -0.00001 -0.00020 -0.00121 -0.00141 3.13970 D43 0.00373 0.00002 -0.00002 0.00056 0.00055 0.00428 D44 0.00179 0.00001 0.00003 0.00010 0.00013 0.00191 D45 -3.13559 0.00004 0.00021 0.00187 0.00208 -3.13351 D46 0.00069 0.00003 0.00005 0.00045 0.00050 0.00118 D47 3.14118 0.00002 0.00006 0.00015 0.00021 3.14138 D48 -3.13939 0.00001 -0.00015 0.00068 0.00054 -3.13885 D49 0.00110 0.00000 -0.00014 0.00038 0.00025 0.00135 D50 0.00064 -0.00000 0.00001 0.00019 0.00020 0.00084 D51 3.14078 -0.00002 -0.00005 -0.00037 -0.00042 3.14036 D52 -3.13985 0.00001 -0.00000 0.00049 0.00049 -3.13935 D53 0.00030 -0.00001 -0.00006 -0.00007 -0.00013 0.00017 D54 -0.00075 -0.00002 -0.00005 -0.00069 -0.00074 -0.00149 D55 3.13886 -0.00002 -0.00005 -0.00100 -0.00105 3.13781 D56 -3.14089 -0.00001 0.00002 -0.00013 -0.00012 -3.14101 D57 -0.00129 -0.00001 0.00001 -0.00044 -0.00042 -0.00171 D58 -0.00047 0.00001 0.00003 0.00054 0.00057 0.00010 D59 3.13691 -0.00001 -0.00016 -0.00122 -0.00138 3.13553 D60 -3.14008 0.00001 0.00003 0.00085 0.00088 -3.13920 D61 -0.00270 -0.00001 -0.00016 -0.00092 -0.00107 -0.00378 Item Value Threshold Converged? Maximum Force 0.001879 0.000450 NO RMS Force 0.000396 0.000300 NO Maximum Displacement 0.209843 0.001800 NO RMS Displacement 0.057704 0.001200 NO Predicted change in Energy=-7.109733D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.340151 -0.020745 -0.100985 2 6 0 0.333016 0.027311 1.290108 3 6 0 1.532360 0.093715 1.992531 4 6 0 2.741190 0.110587 1.310428 5 6 0 2.749757 0.060710 -0.086333 6 6 0 1.544222 -0.003466 -0.788919 7 1 0 1.572420 -0.037495 -1.870029 8 6 0 3.997512 0.076747 -0.894388 9 8 0 5.100721 0.063570 -0.051543 10 8 0 6.318454 0.026968 -0.796866 11 6 0 6.774310 1.308498 -1.075269 12 6 0 8.068042 1.232579 -1.803689 13 6 0 8.700053 2.443804 -2.094476 14 6 0 9.909630 2.450071 -2.772873 15 6 0 10.493314 1.248917 -3.165354 16 6 0 9.864762 0.040929 -2.879136 17 6 0 8.654344 0.027233 -2.199783 18 1 0 8.164954 -0.911956 -1.983370 19 1 0 10.317346 -0.893297 -3.187685 20 1 0 11.437722 1.254128 -3.696340 21 1 0 10.396956 3.390879 -2.996957 22 1 0 8.227785 3.365974 -1.782518 23 8 0 6.196285 2.304320 -0.750604 24 8 0 4.073704 0.084591 -2.088253 25 1 0 3.671537 0.167863 1.857773 26 1 0 1.526430 0.134634 3.074706 27 1 0 -0.607819 0.014955 1.827283 28 1 0 -0.592778 -0.070346 -0.648709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391941 0.000000 3 C 2.411902 1.391486 0.000000 4 C 2.788247 2.409699 1.388100 0.000000 5 C 2.411027 2.781428 2.409320 1.397677 0.000000 6 C 1.386845 2.406308 2.783172 2.419297 1.396803 7 H 2.155988 3.395112 3.864995 3.391645 2.139472 8 C 3.743698 4.266496 3.796256 2.537854 1.486641 9 O 4.761573 4.953014 4.112463 2.724805 2.351223 10 O 6.018856 6.338842 5.540026 4.152649 3.638900 11 C 6.641876 6.980452 6.193960 4.836589 4.328048 12 C 8.011886 8.417534 7.643523 6.271518 5.710232 13 C 8.940691 9.343562 8.579182 7.248814 6.716978 14 C 10.238107 10.681250 9.921701 8.575142 8.011886 15 C 10.681250 11.161322 10.403699 9.023516 8.417534 16 C 9.921701 10.403699 9.652194 8.264537 7.643523 17 C 8.575142 9.023516 8.264537 6.877057 6.271518 18 H 8.097232 8.540324 7.798107 6.427434 5.819724 19 H 10.480147 10.981119 10.246209 8.867860 8.233888 20 H 11.734903 12.234551 11.481551 10.099756 9.483519 21 H 11.007504 11.444448 10.693332 9.376813 8.834105 22 H 8.747125 9.105772 8.353885 7.089893 6.618958 23 O 6.334211 6.612654 5.844977 4.582357 4.165764 24 O 4.230809 5.040769 4.807423 3.650658 2.400227 25 H 3.869164 3.389353 2.144699 1.080931 2.154230 26 H 3.393584 2.149545 1.082965 2.142172 3.390304 27 H 2.148985 1.083458 2.147993 3.390007 3.864885 28 H 1.082969 2.150731 3.394007 3.871215 3.392048 6 7 8 9 10 6 C 0.000000 7 H 1.082013 0.000000 8 C 2.456865 2.616486 0.000000 9 O 3.632754 3.970645 1.388392 0.000000 10 O 4.774335 4.866280 2.323524 1.428187 0.000000 11 C 5.399728 5.431667 3.043114 2.323524 1.388392 12 C 6.716978 6.618958 4.328048 3.638900 2.351223 13 C 7.674602 7.550522 5.399728 4.774335 3.632754 14 C 8.940691 8.747125 6.641876 6.018856 4.761573 15 C 9.343562 9.105772 6.980452 6.338842 4.953014 16 C 8.579182 8.353885 6.193960 5.540026 4.112463 17 C 7.248814 7.089893 4.836589 4.152649 2.724805 18 H 6.788678 6.651244 4.419388 3.751417 2.387244 19 H 9.138576 8.884951 6.792680 6.161506 4.749110 20 H 10.388261 10.115725 8.037032 7.406723 6.009973 21 H 9.734881 9.533948 7.507141 6.913505 5.726297 22 H 7.550522 7.475637 5.431667 4.866280 3.970645 23 O 5.193171 5.302579 3.133267 2.590348 2.281095 24 O 2.845048 2.513752 1.196320 2.281095 2.590348 25 H 3.399970 4.283103 2.772896 2.387244 3.751417 26 H 3.866133 4.947944 4.675821 4.749110 6.161506 27 H 3.387644 4.292587 5.349802 6.009973 7.406723 28 H 2.142640 2.486118 4.599213 5.726297 6.913505 11 12 13 14 15 11 C 0.000000 12 C 1.486641 0.000000 13 C 2.456865 1.396803 0.000000 14 C 3.743698 2.411027 1.386845 0.000000 15 C 4.266496 2.781428 2.406308 1.391941 0.000000 16 C 3.796256 2.409320 2.783172 2.411902 1.391486 17 C 2.537854 1.397677 2.419297 2.788247 2.409699 18 H 2.772896 2.154230 3.399970 3.869164 3.389353 19 H 4.675821 3.390304 3.866133 3.393584 2.149545 20 H 5.349802 3.864885 3.387644 2.148985 1.083458 21 H 4.599213 3.392048 2.142640 1.082969 2.150731 22 H 2.616486 2.139472 1.082013 2.155988 3.395112 23 O 1.196320 2.400227 2.845048 4.230809 5.040769 24 O 3.133267 4.165764 5.193171 6.334211 6.612654 25 H 4.419388 5.819724 6.788678 8.097232 8.540324 26 H 6.792680 8.233888 9.138576 10.480147 10.981119 27 H 8.037032 9.483519 10.388261 11.734903 12.234551 28 H 7.507141 8.834105 9.734881 11.007504 11.444448 16 17 18 19 20 16 C 0.000000 17 C 1.388100 0.000000 18 H 2.144699 1.080931 0.000000 19 H 1.082965 2.142172 2.466478 0.000000 20 H 2.147993 3.390007 4.282195 2.474956 0.000000 21 H 3.394007 3.871215 4.952129 4.289159 2.477507 22 H 3.864995 3.391645 4.283103 4.947944 4.292587 23 O 4.807423 3.650658 3.967341 5.757366 6.103517 24 O 5.844977 4.582357 4.212177 6.414677 7.627747 25 H 7.798107 6.427434 6.009258 8.411272 9.609463 26 H 10.246209 8.867860 8.411272 10.842250 12.055457 27 H 11.481551 10.099756 9.609463 12.055457 13.309433 28 H 10.693332 9.376813 8.898736 11.231850 12.480994 21 22 23 24 25 21 H 0.000000 22 H 2.486118 0.000000 23 O 4.885934 2.513752 0.000000 24 O 7.193108 5.302579 3.349903 0.000000 25 H 8.898736 6.651244 4.212177 3.967341 0.000000 26 H 11.231850 8.884951 6.414677 5.757366 2.466478 27 H 12.480994 10.115725 7.627747 6.103517 4.282195 28 H 11.758767 9.533948 7.193108 4.885934 4.952129 26 27 28 26 H 0.000000 27 H 2.474956 0.000000 28 H 4.289159 2.477507 0.000000 Stoichiometry C14H10O4 Framework group C2[X(C14H10O4)] Deg. of freedom 40 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.609858 5.082596 -0.810538 2 6 0 0.409643 5.565606 0.004825 3 6 0 1.131300 4.691628 0.812047 4 6 0 0.837448 3.334990 0.809801 5 6 0 -0.187119 2.848977 -0.007239 6 6 0 -0.908273 3.728260 -0.818325 7 1 0 -1.694960 3.331426 -1.446335 8 6 0 -0.565199 1.412687 -0.072261 9 8 0 0.187119 0.689142 0.843235 10 8 0 -0.187119 -0.689142 0.843235 11 6 0 0.565199 -1.412687 -0.072261 12 6 0 0.187119 -2.848977 -0.007239 13 6 0 0.908273 -3.728260 -0.818325 14 6 0 0.609858 -5.082596 -0.810538 15 6 0 -0.409643 -5.565606 0.004825 16 6 0 -1.131300 -4.691628 0.812047 17 6 0 -0.837448 -3.334990 0.809801 18 1 0 -1.402968 -2.656968 1.433408 19 1 0 -1.926781 -5.067160 1.443710 20 1 0 -0.643350 -6.623545 0.009878 21 1 0 1.170744 -5.761641 -1.440717 22 1 0 1.694960 -3.331426 -1.446335 23 8 0 1.395992 -0.925563 -0.781960 24 8 0 -1.395992 0.925563 -0.781960 25 1 0 1.402968 2.656968 1.433408 26 1 0 1.926781 5.067160 1.443710 27 1 0 0.643350 6.623545 0.009878 28 1 0 -1.170744 5.761641 -1.440717 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7116649 0.1607329 0.1582123 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 291 symmetry adapted cartesian basis functions of A symmetry. There are 291 symmetry adapted cartesian basis functions of B symmetry. There are 273 symmetry adapted basis functions of A symmetry. There are 273 symmetry adapted basis functions of B symmetry. 546 basis functions, 836 primitive gaussians, 582 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1176.1450913901 Hartrees. NAtoms= 28 NActive= 28 NUniq= 14 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 546 RedAO= T EigKep= 1.74D-06 NBF= 273 273 NBsUse= 546 1.00D-06 EigRej= -1.00D+00 NBFU= 273 273 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122252/Gau-1316995.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 0.000000 0.000000 0.002128 Ang= 0.24 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) Virtual (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -840.597740308 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0038 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 -0.000242070 -0.000033209 -0.000161099 2 6 -0.000213982 0.000010427 0.000182719 3 6 -0.000150707 0.000012703 0.000348446 4 6 0.000446705 0.000027748 -0.000047030 5 6 -0.000099569 0.000122262 -0.000518933 6 6 0.000017415 0.000042207 -0.000237312 7 1 -0.000070373 0.000004585 -0.000044899 8 6 0.000667986 -0.000507025 -0.000606936 9 8 0.000395298 0.000439702 -0.000666476 10 8 -0.000804917 0.000379537 -0.000043005 11 6 -0.000510288 0.000191629 0.000880077 12 6 -0.000211159 0.000499193 -0.000019263 13 6 -0.000136924 0.000196810 0.000030316 14 6 0.000128399 0.000260550 -0.000035784 15 6 0.000234393 -0.000051248 -0.000147367 16 6 0.000257560 -0.000226409 -0.000163370 17 6 -0.000369267 -0.000182624 0.000181156 18 1 -0.000090681 -0.000084111 0.000032672 19 1 0.000067999 -0.000073356 -0.000049466 20 1 0.000087993 0.000007260 -0.000046262 21 1 0.000097537 0.000080510 -0.000030685 22 1 0.000031045 0.000074070 -0.000023218 23 8 0.000187568 -0.001512164 -0.000479178 24 8 0.000407915 0.000321196 0.001510587 25 1 0.000124214 0.000017046 0.000025409 26 1 -0.000035740 0.000008839 0.000105339 27 1 -0.000089657 -0.000003932 0.000043381 28 1 -0.000126694 -0.000022195 -0.000019817 ------------------------------------------------------------------- Cartesian Forces: Max 0.001512164 RMS 0.000356700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001479424 RMS 0.000362159 Search for a local minimum. Step number 9 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 5 3 7 6 8 9 DE= -2.54D-05 DEPred=-7.11D-05 R= 3.57D-01 Trust test= 3.57D-01 RLast= 7.96D-02 DXMaxT set to 1.78D-01 ITU= 0 1 -1 0 -1 -1 1 1 0 Eigenvalues --- 0.00204 0.00237 0.00280 0.00369 0.01290 Eigenvalues --- 0.01293 0.01350 0.01756 0.01758 0.01764 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01776 0.02993 0.06715 Eigenvalues --- 0.15426 0.15995 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16006 Eigenvalues --- 0.19574 0.22000 0.22000 0.22000 0.22286 Eigenvalues --- 0.23478 0.23580 0.24962 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.26329 0.28149 0.28519 Eigenvalues --- 0.31217 0.32377 0.34473 0.34772 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34827 0.35019 0.38222 0.38276 Eigenvalues --- 0.38318 0.38451 0.40015 0.41543 0.41744 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41793 Eigenvalues --- 0.49828 0.74643 0.79594 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 RFO step: Lambda=-5.34271373D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81956 0.18044 Iteration 1 RMS(Cart)= 0.01772074 RMS(Int)= 0.00005083 Iteration 2 RMS(Cart)= 0.00013663 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000099 ClnCor: largest displacement from symmetrization is 1.32D-09 for atom 27. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63039 0.00038 0.00015 0.00086 0.00101 2.63139 R2 2.62076 0.00045 0.00027 0.00086 0.00114 2.62189 R3 2.04651 0.00012 0.00007 0.00028 0.00035 2.04687 R4 2.62953 0.00031 0.00022 0.00062 0.00084 2.63036 R5 2.04744 0.00010 0.00006 0.00024 0.00030 2.04774 R6 2.62313 0.00055 0.00023 0.00106 0.00129 2.62441 R7 2.04651 0.00011 0.00006 0.00027 0.00032 2.04683 R8 2.64123 0.00028 0.00022 0.00047 0.00069 2.64192 R9 2.04266 0.00012 0.00004 0.00038 0.00043 2.04309 R10 2.63958 0.00043 0.00021 0.00065 0.00086 2.64044 R11 2.80934 0.00019 0.00017 -0.00010 0.00007 2.80942 R12 2.04471 0.00004 0.00002 0.00015 0.00017 2.04488 R13 2.62368 -0.00086 -0.00016 -0.00078 -0.00094 2.62274 R14 2.26072 -0.00148 -0.00063 -0.00082 -0.00146 2.25926 R15 2.69888 -0.00091 -0.00023 -0.00222 -0.00245 2.69644 R16 2.62368 -0.00086 -0.00016 -0.00078 -0.00094 2.62274 R17 2.80934 0.00019 0.00017 -0.00010 0.00007 2.80942 R18 2.26072 -0.00148 -0.00063 -0.00082 -0.00146 2.25926 R19 2.63958 0.00043 0.00021 0.00065 0.00086 2.64044 R20 2.64123 0.00028 0.00022 0.00047 0.00069 2.64192 R21 2.62076 0.00045 0.00027 0.00086 0.00114 2.62189 R22 2.04471 0.00004 0.00002 0.00015 0.00017 2.04488 R23 2.63039 0.00038 0.00015 0.00086 0.00101 2.63139 R24 2.04651 0.00012 0.00007 0.00028 0.00035 2.04687 R25 2.62953 0.00031 0.00022 0.00062 0.00084 2.63036 R26 2.04744 0.00010 0.00006 0.00024 0.00030 2.04774 R27 2.62313 0.00055 0.00023 0.00106 0.00129 2.62441 R28 2.04651 0.00011 0.00006 0.00027 0.00032 2.04683 R29 2.04266 0.00012 0.00004 0.00038 0.00043 2.04309 A1 2.09412 0.00002 0.00000 0.00015 0.00015 2.09427 A2 2.09742 -0.00006 -0.00007 -0.00029 -0.00036 2.09706 A3 2.09164 0.00004 0.00007 0.00014 0.00021 2.09186 A4 2.09639 -0.00000 -0.00002 0.00004 0.00002 2.09640 A5 2.09388 -0.00000 -0.00003 -0.00004 -0.00006 2.09382 A6 2.09292 0.00001 0.00005 -0.00000 0.00004 2.09297 A7 2.09801 -0.00003 0.00001 -0.00025 -0.00024 2.09776 A8 2.09615 -0.00002 -0.00005 -0.00009 -0.00014 2.09600 A9 2.08903 0.00005 0.00005 0.00034 0.00039 2.08942 A10 2.08975 0.00004 0.00006 0.00015 0.00021 2.08997 A11 2.09596 0.00002 0.00002 0.00022 0.00024 2.09620 A12 2.09746 -0.00006 -0.00008 -0.00038 -0.00045 2.09700 A13 2.09326 -0.00003 -0.00010 0.00016 0.00006 2.09332 A14 2.15070 -0.00045 -0.00025 -0.00208 -0.00232 2.14838 A15 2.03922 0.00048 0.00035 0.00191 0.00226 2.04148 A16 2.09484 -0.00001 0.00006 -0.00025 -0.00019 2.09465 A17 2.11515 -0.00007 -0.00015 -0.00035 -0.00051 2.11464 A18 2.07320 0.00008 0.00009 0.00060 0.00070 2.07389 A19 1.91436 0.00073 0.00116 0.00140 0.00255 1.91691 A20 2.20925 0.00021 0.00015 0.00001 0.00015 2.20940 A21 2.15949 -0.00093 -0.00132 -0.00134 -0.00266 2.15683 A22 1.94007 -0.00144 -0.00028 -0.00278 -0.00307 1.93701 A23 1.94007 -0.00144 -0.00028 -0.00278 -0.00307 1.93701 A24 1.91436 0.00073 0.00116 0.00140 0.00255 1.91691 A25 2.15949 -0.00093 -0.00132 -0.00134 -0.00266 2.15683 A26 2.20925 0.00021 0.00015 0.00001 0.00015 2.20940 A27 2.03922 0.00048 0.00035 0.00191 0.00226 2.04148 A28 2.15070 -0.00045 -0.00025 -0.00208 -0.00232 2.14838 A29 2.09326 -0.00003 -0.00010 0.00016 0.00006 2.09332 A30 2.09484 -0.00001 0.00006 -0.00025 -0.00019 2.09465 A31 2.07320 0.00008 0.00009 0.00060 0.00070 2.07389 A32 2.11515 -0.00007 -0.00015 -0.00035 -0.00051 2.11464 A33 2.09412 0.00002 0.00000 0.00015 0.00015 2.09427 A34 2.09164 0.00004 0.00007 0.00014 0.00021 2.09186 A35 2.09742 -0.00006 -0.00007 -0.00029 -0.00036 2.09706 A36 2.09639 -0.00000 -0.00002 0.00004 0.00002 2.09640 A37 2.09388 -0.00000 -0.00003 -0.00004 -0.00006 2.09382 A38 2.09292 0.00001 0.00005 -0.00000 0.00004 2.09297 A39 2.09801 -0.00003 0.00001 -0.00025 -0.00024 2.09776 A40 2.09615 -0.00002 -0.00005 -0.00009 -0.00014 2.09600 A41 2.08903 0.00005 0.00005 0.00034 0.00039 2.08942 A42 2.08975 0.00004 0.00006 0.00015 0.00021 2.08997 A43 2.09746 -0.00006 -0.00008 -0.00038 -0.00045 2.09700 A44 2.09596 0.00002 0.00002 0.00022 0.00024 2.09620 D1 0.00084 -0.00001 -0.00004 -0.00016 -0.00020 0.00064 D2 3.14036 -0.00001 0.00008 -0.00029 -0.00021 3.14015 D3 -3.13935 -0.00000 -0.00009 -0.00000 -0.00009 -3.13945 D4 0.00017 -0.00000 0.00002 -0.00013 -0.00011 0.00006 D5 0.00118 0.00002 -0.00009 0.00072 0.00063 0.00181 D6 -3.13885 0.00001 -0.00010 0.00043 0.00034 -3.13851 D7 3.14138 0.00002 -0.00004 0.00056 0.00052 -3.14128 D8 0.00135 0.00000 -0.00004 0.00028 0.00023 0.00158 D9 -0.00149 -0.00001 0.00013 -0.00044 -0.00031 -0.00179 D10 3.13781 -0.00000 0.00019 -0.00035 -0.00016 3.13765 D11 -3.14101 -0.00001 0.00002 -0.00031 -0.00029 -3.14130 D12 -0.00171 -0.00001 0.00008 -0.00022 -0.00015 -0.00186 D13 0.00010 0.00001 -0.00010 0.00048 0.00038 0.00048 D14 3.13553 -0.00000 0.00025 -0.00020 0.00005 3.13558 D15 -3.13920 0.00000 -0.00016 0.00039 0.00023 -3.13897 D16 -0.00378 -0.00000 0.00019 -0.00029 -0.00009 -0.00387 D17 0.00191 0.00001 -0.00002 0.00008 0.00006 0.00197 D18 3.13970 -0.00001 0.00025 -0.00091 -0.00065 3.13905 D19 -3.13351 0.00002 -0.00038 0.00076 0.00038 -3.13313 D20 0.00428 0.00000 -0.00010 -0.00023 -0.00033 0.00395 D21 -0.00256 -0.00002 0.00012 -0.00068 -0.00056 -0.00312 D22 3.13751 -0.00001 0.00013 -0.00040 -0.00028 3.13723 D23 -3.14059 -0.00001 -0.00014 0.00026 0.00012 -3.14047 D24 -0.00052 0.00001 -0.00013 0.00053 0.00040 -0.00012 D25 0.06369 -0.00016 -0.00204 0.00341 0.00136 0.06505 D26 -3.09168 0.00021 -0.00305 0.00837 0.00533 -3.08636 D27 -3.08160 -0.00017 -0.00177 0.00244 0.00067 -3.08093 D28 0.04621 0.00020 -0.00278 0.00741 0.00463 0.05084 D29 3.10293 0.00016 -0.00147 0.00820 0.00673 3.10966 D30 -0.02536 -0.00020 -0.00052 0.00340 0.00288 -0.02248 D31 1.57094 -0.00059 -0.01198 -0.01066 -0.02264 1.54830 D32 3.10293 0.00016 -0.00147 0.00820 0.00673 3.10966 D33 -0.02536 -0.00020 -0.00052 0.00340 0.00288 -0.02248 D34 -3.08160 -0.00017 -0.00177 0.00244 0.00067 -3.08093 D35 0.06369 -0.00016 -0.00204 0.00341 0.00136 0.06505 D36 0.04621 0.00020 -0.00278 0.00741 0.00463 0.05084 D37 -3.09168 0.00021 -0.00305 0.00837 0.00533 -3.08636 D38 -3.14059 -0.00001 -0.00014 0.00026 0.00012 -3.14047 D39 -0.00052 0.00001 -0.00013 0.00053 0.00040 -0.00012 D40 -0.00256 -0.00002 0.00012 -0.00068 -0.00056 -0.00312 D41 3.13751 -0.00001 0.00013 -0.00040 -0.00028 3.13723 D42 3.13970 -0.00001 0.00025 -0.00091 -0.00065 3.13905 D43 0.00428 0.00000 -0.00010 -0.00023 -0.00033 0.00395 D44 0.00191 0.00001 -0.00002 0.00008 0.00006 0.00197 D45 -3.13351 0.00002 -0.00038 0.00076 0.00038 -3.13313 D46 0.00118 0.00002 -0.00009 0.00072 0.00063 0.00181 D47 3.14138 0.00002 -0.00004 0.00056 0.00052 -3.14128 D48 -3.13885 0.00001 -0.00010 0.00043 0.00034 -3.13851 D49 0.00135 0.00000 -0.00004 0.00028 0.00023 0.00158 D50 0.00084 -0.00001 -0.00004 -0.00016 -0.00020 0.00064 D51 3.14036 -0.00001 0.00008 -0.00029 -0.00021 3.14015 D52 -3.13935 -0.00000 -0.00009 -0.00000 -0.00009 -3.13945 D53 0.00017 -0.00000 0.00002 -0.00013 -0.00011 0.00006 D54 -0.00149 -0.00001 0.00013 -0.00044 -0.00031 -0.00179 D55 3.13781 -0.00000 0.00019 -0.00035 -0.00016 3.13765 D56 -3.14101 -0.00001 0.00002 -0.00031 -0.00029 -3.14130 D57 -0.00171 -0.00001 0.00008 -0.00022 -0.00015 -0.00186 D58 0.00010 0.00001 -0.00010 0.00048 0.00038 0.00048 D59 3.13553 -0.00000 0.00025 -0.00020 0.00005 3.13558 D60 -3.13920 0.00000 -0.00016 0.00039 0.00023 -3.13897 D61 -0.00378 -0.00000 0.00019 -0.00029 -0.00009 -0.00387 Item Value Threshold Converged? Maximum Force 0.001479 0.000450 NO RMS Force 0.000362 0.000300 NO Maximum Displacement 0.052452 0.001800 NO RMS Displacement 0.017755 0.001200 NO Predicted change in Energy=-2.673540D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.347937 -0.002888 -0.111287 2 6 0 0.333869 0.039950 1.280455 3 6 0 1.530371 0.093871 1.989639 4 6 0 2.743322 0.103057 1.313343 5 6 0 2.758811 0.058496 -0.083902 6 6 0 1.556130 0.007375 -0.793324 7 1 0 1.589025 -0.022475 -1.874516 8 6 0 4.012751 0.067967 -0.882500 9 8 0 5.111190 0.041148 -0.034581 10 8 0 6.329158 0.007045 -0.777155 11 6 0 6.772418 1.290583 -1.064039 12 6 0 8.063412 1.225948 -1.798459 13 6 0 8.683794 2.441664 -2.097607 14 6 0 9.890401 2.455100 -2.782391 15 6 0 10.482175 1.256850 -3.173517 16 6 0 9.864924 0.044428 -2.879409 17 6 0 8.657773 0.023642 -2.193067 18 1 0 8.176817 -0.918665 -1.970265 19 1 0 10.323735 -0.887261 -3.187033 20 1 0 11.423887 1.267885 -3.709503 21 1 0 10.369200 3.398997 -3.012685 22 1 0 8.205878 3.361557 -1.787214 23 8 0 6.183538 2.280511 -0.743728 24 8 0 4.098146 0.085010 -2.074873 25 1 0 3.671668 0.150582 1.865445 26 1 0 1.518902 0.130875 3.072082 27 1 0 -0.610021 0.033272 1.812668 28 1 0 -0.582831 -0.042847 -0.663827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392472 0.000000 3 C 2.412758 1.391929 0.000000 4 C 2.789026 2.410504 1.388780 0.000000 5 C 2.411810 2.782473 2.410371 1.398042 0.000000 6 C 1.387447 2.407393 2.784426 2.420046 1.397259 7 H 2.156307 3.396050 3.866351 3.392728 2.140386 8 C 3.745751 4.267708 3.796323 2.536614 1.486679 9 O 4.764074 4.955010 4.113698 2.725350 2.352961 10 O 6.018179 6.338638 5.539950 4.151821 3.637393 11 C 6.622292 6.965317 6.183537 4.826570 4.311351 12 C 7.992817 8.404292 7.636223 6.264786 5.695739 13 C 8.911106 9.322059 8.566749 7.238292 6.696262 14 C 10.209560 10.661471 9.911497 8.566673 7.992817 15 C 10.661471 11.149297 10.399303 9.019590 8.404292 16 C 9.911497 10.399303 9.652712 8.264371 7.636223 17 C 8.566673 9.019590 8.264371 6.876187 6.264786 18 H 8.098507 8.543885 7.802648 6.430309 5.819623 19 H 10.476587 10.982513 10.251039 8.871120 8.231158 20 H 11.714891 12.222766 11.477813 10.096436 9.470541 21 H 10.973451 11.420250 10.680450 9.366523 8.812193 22 H 8.710652 9.078116 8.336953 7.076072 6.594090 23 O 6.298264 6.583013 5.822771 4.561572 4.135393 24 O 4.234083 5.042820 4.807682 3.649094 2.399685 25 H 3.870169 3.390480 2.145646 1.081158 2.154471 26 H 3.394539 2.150000 1.083136 2.143162 3.391585 27 H 2.149557 1.083616 2.148551 3.391033 3.866089 28 H 1.083155 2.151145 3.394878 3.872180 3.393103 6 7 8 9 10 6 C 0.000000 7 H 1.082105 0.000000 8 C 2.458986 2.620443 0.000000 9 O 3.635283 3.974299 1.387895 0.000000 10 O 4.773055 4.865586 2.319601 1.426893 0.000000 11 C 5.378621 5.408193 3.023823 2.319601 1.387895 12 C 6.696262 6.594090 4.311351 3.637393 2.352961 13 C 7.643985 7.513821 5.378621 4.773055 3.635283 14 C 8.911106 8.710652 6.622292 6.018179 4.764074 15 C 9.322059 9.078116 6.965317 6.338638 4.955010 16 C 8.566749 8.336953 6.183537 5.539950 4.113698 17 C 7.238292 7.076072 4.826570 4.151821 2.725350 18 H 6.787948 6.649160 4.415442 3.750491 2.386273 19 H 9.132421 8.875005 6.786151 6.162022 4.750152 20 H 10.366562 10.087453 8.022262 7.406759 6.012042 21 H 9.700456 9.491753 7.485846 6.913097 5.729300 22 H 7.513821 7.432499 5.408193 4.865586 3.974299 23 O 5.155823 5.262317 3.102729 2.582163 2.278371 24 O 2.847848 2.519401 1.195549 2.278371 2.582163 25 H 3.400744 4.284234 2.770264 2.386273 3.750491 26 H 3.867558 4.949472 4.675678 4.750152 6.162022 27 H 3.388816 4.293511 5.351183 6.012042 7.406759 28 H 2.143466 2.486592 4.602116 5.729300 6.913097 11 12 13 14 15 11 C 0.000000 12 C 1.486679 0.000000 13 C 2.458986 1.397259 0.000000 14 C 3.745751 2.411810 1.387447 0.000000 15 C 4.267708 2.782473 2.407393 1.392472 0.000000 16 C 3.796323 2.410371 2.784426 2.412758 1.391929 17 C 2.536614 1.398042 2.420046 2.789026 2.410504 18 H 2.770264 2.154471 3.400744 3.870169 3.390480 19 H 4.675678 3.391585 3.867558 3.394539 2.150000 20 H 5.351183 3.866089 3.388816 2.149557 1.083616 21 H 4.602116 3.393103 2.143466 1.083155 2.151145 22 H 2.620443 2.140386 1.082105 2.156307 3.396050 23 O 1.195549 2.399685 2.847848 4.234083 5.042820 24 O 3.102729 4.135393 5.155823 6.298264 6.583013 25 H 4.415442 5.819623 6.787948 8.098507 8.543885 26 H 6.786151 8.231158 9.132421 10.476587 10.982513 27 H 8.022262 9.470541 10.366562 11.714891 12.222766 28 H 7.485846 8.812193 9.700456 10.973451 11.420250 16 17 18 19 20 16 C 0.000000 17 C 1.388780 0.000000 18 H 2.145646 1.081158 0.000000 19 H 1.083136 2.143162 2.467947 0.000000 20 H 2.148551 3.391033 4.283621 2.475473 0.000000 21 H 3.394878 3.872180 4.953321 4.290044 2.477813 22 H 3.866351 3.392728 4.284234 4.949472 4.293511 23 O 4.807682 3.649094 3.963873 5.757235 6.105939 24 O 5.822771 4.561572 4.201651 6.398451 7.598532 25 H 7.802648 6.430309 6.012681 8.417520 9.613808 26 H 10.251039 8.871120 8.417520 10.850724 12.057836 27 H 11.477813 10.096436 9.613808 12.057836 13.297879 28 H 10.680450 9.366523 8.899735 11.226432 12.456140 21 22 23 24 25 21 H 0.000000 22 H 2.486592 0.000000 23 O 4.890699 2.519401 0.000000 24 O 7.154587 5.262317 3.307724 0.000000 25 H 8.899735 6.649160 4.201651 3.963873 0.000000 26 H 11.226432 8.875005 6.398451 5.757235 2.467947 27 H 12.456140 10.087453 7.598532 6.105939 4.283621 28 H 11.717952 9.491753 7.154587 4.890699 4.953321 26 27 28 26 H 0.000000 27 H 2.475473 0.000000 28 H 4.290044 2.477813 0.000000 Stoichiometry C14H10O4 Framework group C2[X(C14H10O4)] Deg. of freedom 40 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.234718 5.099381 -0.831372 2 6 0 0.813507 5.514972 -0.014372 3 6 0 1.466216 4.598252 0.804812 4 6 0 1.074202 3.265973 0.813015 5 6 0 0.020893 2.847793 -0.005635 6 6 0 -0.630596 3.769612 -0.829129 7 1 0 -1.440839 3.425565 -1.458484 8 6 0 -0.457300 1.441094 -0.058036 9 8 0 0.234718 0.673731 0.868526 10 8 0 -0.234718 -0.673731 0.868526 11 6 0 0.457300 -1.441094 -0.058036 12 6 0 -0.020893 -2.847793 -0.005635 13 6 0 0.630596 -3.769612 -0.829129 14 6 0 0.234718 -5.099381 -0.831372 15 6 0 -0.813507 -5.514972 -0.014372 16 6 0 -1.466216 -4.598252 0.804812 17 6 0 -1.074202 -3.265973 0.813015 18 1 0 -1.585832 -2.554060 1.445720 19 1 0 -2.283931 -4.921200 1.437450 20 1 0 -1.123232 -6.553377 -0.017453 21 1 0 0.741754 -5.811833 -1.470553 22 1 0 1.440839 -3.425565 -1.458484 23 8 0 1.313172 -1.005405 -0.770072 24 8 0 -1.313172 1.005405 -0.770072 25 1 0 1.585832 2.554060 1.445720 26 1 0 2.283931 4.921200 1.437450 27 1 0 1.123232 6.553377 -0.017453 28 1 0 -0.741754 5.811833 -1.470553 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7124580 0.1611615 0.1588466 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 291 symmetry adapted cartesian basis functions of A symmetry. There are 291 symmetry adapted cartesian basis functions of B symmetry. There are 273 symmetry adapted basis functions of A symmetry. There are 273 symmetry adapted basis functions of B symmetry. 546 basis functions, 836 primitive gaussians, 582 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1177.1225619143 Hartrees. NAtoms= 28 NActive= 28 NUniq= 14 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 546 RedAO= T EigKep= 1.74D-06 NBF= 273 273 NBsUse= 546 1.00D-06 EigRej= -1.00D+00 NBFU= 273 273 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122252/Gau-1316995.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999341 0.000000 0.000000 0.036296 Ang= 4.16 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) Virtual (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -840.597769814 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0038 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 0.000115408 0.000009738 0.000009198 2 6 0.000111138 0.000011319 -0.000023023 3 6 -0.000039952 -0.000012714 -0.000062681 4 6 -0.000029983 0.000010931 -0.000007222 5 6 -0.000144361 -0.000004676 -0.000033138 6 6 -0.000025216 -0.000009644 0.000107273 7 1 -0.000006861 0.000009200 0.000015354 8 6 -0.000027992 -0.000073148 0.000123282 9 8 0.000051174 -0.000032205 -0.000115838 10 8 -0.000072438 0.000074732 0.000079009 11 6 0.000110950 -0.000092769 0.000020407 12 6 0.000096259 0.000100879 -0.000050176 13 6 0.000070184 -0.000080293 -0.000029385 14 6 -0.000087442 -0.000065669 0.000039241 15 6 -0.000098982 -0.000035631 0.000044078 16 6 0.000009179 0.000074259 0.000009381 17 6 0.000013894 0.000021246 -0.000020644 18 1 0.000016891 0.000031918 -0.000012212 19 1 -0.000010614 0.000019965 -0.000000369 20 1 -0.000014241 0.000005722 0.000009941 21 1 -0.000001047 -0.000019209 0.000006176 22 1 0.000007194 -0.000009866 -0.000014777 23 8 -0.000067739 -0.000011625 -0.000048760 24 8 0.000035503 0.000076097 -0.000007074 25 1 -0.000033915 0.000002130 -0.000017275 26 1 -0.000002182 0.000005627 -0.000021794 27 1 0.000012124 -0.000001489 -0.000013607 28 1 0.000013064 -0.000004826 0.000014638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144361 RMS 0.000052564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000146045 RMS 0.000040617 Search for a local minimum. Step number 10 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 5 3 7 6 8 9 10 DE= -2.95D-05 DEPred=-2.67D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.87D-02 DXNew= 3.0000D-01 8.6113D-02 Trust test= 1.10D+00 RLast= 2.87D-02 DXMaxT set to 1.78D-01 ITU= 1 0 1 -1 0 -1 -1 1 1 0 Eigenvalues --- 0.00188 0.00237 0.00279 0.00369 0.01286 Eigenvalues --- 0.01293 0.01294 0.01753 0.01757 0.01764 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01772 0.03157 0.06546 Eigenvalues --- 0.15343 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16006 Eigenvalues --- 0.19303 0.22000 0.22000 0.22000 0.22285 Eigenvalues --- 0.23478 0.23549 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25023 0.26133 0.28519 0.28622 Eigenvalues --- 0.31292 0.32377 0.34364 0.34792 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34830 0.35007 0.38216 0.38278 Eigenvalues --- 0.38323 0.38453 0.41293 0.41707 0.41777 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.42533 Eigenvalues --- 0.50990 0.74643 0.81533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 RFO step: Lambda=-1.99550573D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.49227 -0.41611 -0.07616 Iteration 1 RMS(Cart)= 0.00276846 RMS(Int)= 0.00000330 Iteration 2 RMS(Cart)= 0.00000721 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 ClnCor: largest displacement from symmetrization is 1.01D-09 for atom 27. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63139 -0.00009 0.00043 -0.00059 -0.00016 2.63123 R2 2.62189 -0.00015 0.00044 -0.00076 -0.00032 2.62158 R3 2.04687 -0.00002 0.00014 -0.00018 -0.00004 2.04683 R4 2.63036 -0.00013 0.00032 -0.00061 -0.00029 2.63008 R5 2.04774 -0.00002 0.00012 -0.00016 -0.00004 2.04770 R6 2.62441 -0.00008 0.00054 -0.00067 -0.00013 2.62429 R7 2.04683 -0.00002 0.00014 -0.00018 -0.00004 2.04679 R8 2.64192 -0.00006 0.00024 -0.00038 -0.00013 2.64179 R9 2.04309 -0.00004 0.00019 -0.00027 -0.00008 2.04301 R10 2.64044 -0.00011 0.00033 -0.00057 -0.00023 2.64020 R11 2.80942 0.00001 -0.00004 0.00003 -0.00001 2.80941 R12 2.04488 -0.00002 0.00008 -0.00011 -0.00003 2.04485 R13 2.62274 -0.00003 -0.00040 0.00026 -0.00014 2.62260 R14 2.25926 0.00001 -0.00045 0.00043 -0.00002 2.25924 R15 2.69644 -0.00004 -0.00111 0.00099 -0.00012 2.69632 R16 2.62274 -0.00003 -0.00040 0.00026 -0.00014 2.62260 R17 2.80942 0.00001 -0.00004 0.00003 -0.00001 2.80941 R18 2.25926 0.00001 -0.00045 0.00043 -0.00002 2.25924 R19 2.64044 -0.00011 0.00033 -0.00057 -0.00023 2.64020 R20 2.64192 -0.00006 0.00024 -0.00038 -0.00013 2.64179 R21 2.62189 -0.00015 0.00044 -0.00076 -0.00032 2.62158 R22 2.04488 -0.00002 0.00008 -0.00011 -0.00003 2.04485 R23 2.63139 -0.00009 0.00043 -0.00059 -0.00016 2.63123 R24 2.04687 -0.00002 0.00014 -0.00018 -0.00004 2.04683 R25 2.63036 -0.00013 0.00032 -0.00061 -0.00029 2.63008 R26 2.04774 -0.00002 0.00012 -0.00016 -0.00004 2.04770 R27 2.62441 -0.00008 0.00054 -0.00067 -0.00013 2.62429 R28 2.04683 -0.00002 0.00014 -0.00018 -0.00004 2.04679 R29 2.04309 -0.00004 0.00019 -0.00027 -0.00008 2.04301 A1 2.09427 0.00001 0.00007 -0.00003 0.00004 2.09431 A2 2.09706 -0.00001 -0.00015 0.00008 -0.00007 2.09699 A3 2.09186 -0.00000 0.00007 -0.00005 0.00003 2.09188 A4 2.09640 0.00002 0.00002 0.00005 0.00007 2.09647 A5 2.09382 -0.00001 -0.00002 -0.00004 -0.00006 2.09375 A6 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A7 2.09776 -0.00002 -0.00012 0.00003 -0.00009 2.09767 A8 2.09600 0.00001 -0.00005 0.00007 0.00002 2.09603 A9 2.08942 0.00001 0.00017 -0.00010 0.00007 2.08948 A10 2.08997 -0.00001 0.00008 -0.00008 -0.00000 2.08996 A11 2.09620 0.00000 0.00011 -0.00013 -0.00001 2.09619 A12 2.09700 0.00001 -0.00019 0.00021 0.00001 2.09702 A13 2.09332 0.00000 0.00007 -0.00003 0.00004 2.09336 A14 2.14838 -0.00002 -0.00104 0.00083 -0.00021 2.14818 A15 2.04148 0.00002 0.00097 -0.00081 0.00016 2.04164 A16 2.09465 -0.00001 -0.00012 0.00006 -0.00006 2.09459 A17 2.11464 -0.00000 -0.00018 0.00017 -0.00002 2.11463 A18 2.07389 0.00001 0.00030 -0.00023 0.00007 2.07396 A19 1.91691 0.00008 0.00077 -0.00044 0.00033 1.91723 A20 2.20940 -0.00000 0.00001 -0.00006 -0.00005 2.20935 A21 2.15683 -0.00008 -0.00075 0.00049 -0.00027 2.15656 A22 1.93701 0.00005 -0.00139 0.00183 0.00044 1.93744 A23 1.93701 0.00005 -0.00139 0.00183 0.00044 1.93744 A24 1.91691 0.00008 0.00077 -0.00044 0.00033 1.91723 A25 2.15683 -0.00008 -0.00075 0.00049 -0.00027 2.15656 A26 2.20940 -0.00000 0.00001 -0.00006 -0.00005 2.20935 A27 2.04148 0.00002 0.00097 -0.00081 0.00016 2.04164 A28 2.14838 -0.00002 -0.00104 0.00083 -0.00021 2.14818 A29 2.09332 0.00000 0.00007 -0.00003 0.00004 2.09336 A30 2.09465 -0.00001 -0.00012 0.00006 -0.00006 2.09459 A31 2.07389 0.00001 0.00030 -0.00023 0.00007 2.07396 A32 2.11464 -0.00000 -0.00018 0.00017 -0.00002 2.11463 A33 2.09427 0.00001 0.00007 -0.00003 0.00004 2.09431 A34 2.09186 -0.00000 0.00007 -0.00005 0.00003 2.09188 A35 2.09706 -0.00001 -0.00015 0.00008 -0.00007 2.09699 A36 2.09640 0.00002 0.00002 0.00005 0.00007 2.09647 A37 2.09382 -0.00001 -0.00002 -0.00004 -0.00006 2.09375 A38 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A39 2.09776 -0.00002 -0.00012 0.00003 -0.00009 2.09767 A40 2.09600 0.00001 -0.00005 0.00007 0.00002 2.09603 A41 2.08942 0.00001 0.00017 -0.00010 0.00007 2.08948 A42 2.08997 -0.00001 0.00008 -0.00008 -0.00000 2.08996 A43 2.09700 0.00001 -0.00019 0.00021 0.00001 2.09702 A44 2.09620 0.00000 0.00011 -0.00013 -0.00001 2.09619 D1 0.00064 -0.00000 -0.00008 0.00001 -0.00007 0.00057 D2 3.14015 -0.00000 -0.00014 0.00007 -0.00007 3.14008 D3 -3.13945 -0.00000 -0.00001 -0.00004 -0.00005 -3.13950 D4 0.00006 -0.00000 -0.00006 0.00002 -0.00005 0.00001 D5 0.00181 0.00000 0.00035 -0.00018 0.00016 0.00197 D6 -3.13851 0.00001 0.00021 0.00024 0.00045 -3.13806 D7 -3.14128 0.00000 0.00027 -0.00013 0.00014 -3.14114 D8 0.00158 0.00001 0.00013 0.00030 0.00043 0.00201 D9 -0.00179 0.00000 -0.00021 0.00019 -0.00002 -0.00181 D10 3.13765 -0.00000 -0.00016 -0.00010 -0.00027 3.13738 D11 -3.14130 0.00000 -0.00015 0.00012 -0.00003 -3.14132 D12 -0.00186 -0.00000 -0.00010 -0.00017 -0.00027 -0.00213 D13 0.00048 -0.00000 0.00023 -0.00021 0.00002 0.00050 D14 3.13558 -0.00000 -0.00008 -0.00018 -0.00026 3.13532 D15 -3.13897 0.00000 0.00018 0.00008 0.00027 -3.13870 D16 -0.00387 -0.00000 -0.00013 0.00011 -0.00002 -0.00389 D17 0.00197 0.00000 0.00004 0.00003 0.00007 0.00204 D18 3.13905 -0.00001 -0.00043 -0.00019 -0.00062 3.13842 D19 -3.13313 0.00000 0.00035 0.00001 0.00035 -3.13277 D20 0.00395 -0.00000 -0.00012 -0.00022 -0.00034 0.00361 D21 -0.00312 -0.00000 -0.00032 0.00016 -0.00016 -0.00328 D22 3.13723 -0.00001 -0.00019 -0.00025 -0.00044 3.13679 D23 -3.14047 0.00001 0.00012 0.00037 0.00049 -3.13998 D24 -0.00012 0.00000 0.00025 -0.00004 0.00021 0.00009 D25 0.06505 -0.00001 0.00153 0.00250 0.00403 0.06908 D26 -3.08636 0.00004 0.00391 0.00097 0.00487 -3.08148 D27 -3.08093 -0.00002 0.00108 0.00228 0.00336 -3.07757 D28 0.05084 0.00004 0.00345 0.00075 0.00420 0.05505 D29 3.10966 -0.00000 0.00393 -0.00270 0.00124 3.11089 D30 -0.02248 -0.00006 0.00164 -0.00121 0.00043 -0.02205 D31 1.54830 -0.00014 -0.00609 -0.00233 -0.00841 1.53989 D32 3.10966 -0.00000 0.00393 -0.00270 0.00124 3.11089 D33 -0.02248 -0.00006 0.00164 -0.00121 0.00043 -0.02205 D34 -3.08093 -0.00002 0.00108 0.00228 0.00336 -3.07757 D35 0.06505 -0.00001 0.00153 0.00250 0.00403 0.06908 D36 0.05084 0.00004 0.00345 0.00075 0.00420 0.05505 D37 -3.08636 0.00004 0.00391 0.00097 0.00487 -3.08148 D38 -3.14047 0.00001 0.00012 0.00037 0.00049 -3.13998 D39 -0.00012 0.00000 0.00025 -0.00004 0.00021 0.00009 D40 -0.00312 -0.00000 -0.00032 0.00016 -0.00016 -0.00328 D41 3.13723 -0.00001 -0.00019 -0.00025 -0.00044 3.13679 D42 3.13905 -0.00001 -0.00043 -0.00019 -0.00062 3.13842 D43 0.00395 -0.00000 -0.00012 -0.00022 -0.00034 0.00361 D44 0.00197 0.00000 0.00004 0.00003 0.00007 0.00204 D45 -3.13313 0.00000 0.00035 0.00001 0.00035 -3.13277 D46 0.00181 0.00000 0.00035 -0.00018 0.00016 0.00197 D47 -3.14128 0.00000 0.00027 -0.00013 0.00014 -3.14114 D48 -3.13851 0.00001 0.00021 0.00024 0.00045 -3.13806 D49 0.00158 0.00001 0.00013 0.00030 0.00043 0.00201 D50 0.00064 -0.00000 -0.00008 0.00001 -0.00007 0.00057 D51 3.14015 -0.00000 -0.00014 0.00007 -0.00007 3.14008 D52 -3.13945 -0.00000 -0.00001 -0.00004 -0.00005 -3.13950 D53 0.00006 -0.00000 -0.00006 0.00002 -0.00005 0.00001 D54 -0.00179 0.00000 -0.00021 0.00019 -0.00002 -0.00181 D55 3.13765 -0.00000 -0.00016 -0.00010 -0.00027 3.13738 D56 -3.14130 0.00000 -0.00015 0.00012 -0.00003 -3.14132 D57 -0.00186 -0.00000 -0.00010 -0.00017 -0.00027 -0.00213 D58 0.00048 -0.00000 0.00023 -0.00021 0.00002 0.00050 D59 3.13558 -0.00000 -0.00008 -0.00018 -0.00026 3.13532 D60 -3.13897 0.00000 0.00018 0.00008 0.00027 -3.13870 D61 -0.00387 -0.00000 -0.00013 0.00011 -0.00002 -0.00389 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.009143 0.001800 NO RMS Displacement 0.002765 0.001200 NO Predicted change in Energy=-9.900139D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.349736 -0.001787 -0.112709 2 6 0 0.334393 0.041374 1.278924 3 6 0 1.530081 0.094926 1.989209 4 6 0 2.743589 0.103396 1.314043 5 6 0 2.760318 0.058511 -0.083109 6 6 0 1.558389 0.007871 -0.793596 7 1 0 1.592203 -0.021827 -1.874747 8 6 0 4.015122 0.068006 -0.880340 9 8 0 5.112819 0.036310 -0.031749 10 8 0 6.331581 0.003777 -0.772967 11 6 0 6.771555 1.287527 -1.063586 12 6 0 8.062617 1.224507 -1.798017 13 6 0 8.681734 2.440771 -2.096990 14 6 0 9.887886 2.455433 -2.782210 15 6 0 10.480408 1.257914 -3.174140 16 6 0 9.864427 0.044945 -2.880341 17 6 0 8.657706 0.022903 -2.193420 18 1 0 8.177520 -0.919842 -1.971016 19 1 0 10.323747 -0.886178 -3.188835 20 1 0 11.421830 1.270026 -3.710572 21 1 0 10.365870 3.399768 -3.012307 22 1 0 8.203071 3.360168 -1.786342 23 8 0 6.179604 2.276683 -0.746604 24 8 0 4.101765 0.089467 -2.072543 25 1 0 3.671404 0.150881 1.866955 26 1 0 1.517571 0.132430 3.071600 27 1 0 -0.610012 0.035226 1.810191 28 1 0 -0.580555 -0.041509 -0.666030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392387 0.000000 3 C 2.412598 1.391777 0.000000 4 C 2.788766 2.410250 1.388712 0.000000 5 C 2.411518 2.782183 2.410251 1.397973 0.000000 6 C 1.387279 2.407204 2.784310 2.419910 1.397136 7 H 2.156131 3.395839 3.866218 3.392602 2.140307 8 C 3.745556 4.267423 3.796112 2.536408 1.486674 9 O 4.763924 4.954922 4.113845 2.725603 2.353166 10 O 6.018176 6.338607 5.540066 4.152015 3.637694 11 C 6.618630 6.962565 6.181821 4.824915 4.308345 12 C 7.989530 8.401953 7.634989 6.263694 5.693402 13 C 8.906495 9.318369 8.564237 7.236024 6.692835 14 C 10.204924 10.657848 9.909154 8.564598 7.989530 15 C 10.657848 11.146810 10.398128 9.018596 8.401953 16 C 9.909154 10.398128 9.652789 8.264540 7.634989 17 C 8.564598 9.018596 8.264540 6.876450 6.263694 18 H 8.097551 8.544044 7.803946 6.431659 5.819574 19 H 10.474999 10.982187 10.251988 8.872089 8.230639 20 H 11.711251 12.220308 11.476718 10.095527 9.468265 21 H 10.968190 11.415955 10.677467 9.363896 8.808440 22 H 8.705094 9.073386 8.333389 7.072828 6.589802 23 O 6.291313 6.577680 5.819175 4.558031 4.129410 24 O 4.234028 5.042592 4.807433 3.648808 2.399642 25 H 3.869866 3.390194 2.145540 1.081115 2.154382 26 H 3.394360 2.149858 1.083113 2.143122 3.391471 27 H 2.149426 1.083597 2.148397 3.390789 3.865780 28 H 1.083136 2.151011 3.394657 3.871901 3.392822 6 7 8 9 10 6 C 0.000000 7 H 1.082087 0.000000 8 C 2.458999 2.620582 0.000000 9 O 3.635271 3.974262 1.387822 0.000000 10 O 4.773238 4.865828 2.319835 1.426830 0.000000 11 C 5.374711 5.403525 3.019724 2.319835 1.387822 12 C 6.692835 6.589802 4.308345 3.637694 2.353166 13 C 7.639364 7.508344 5.374711 4.773238 3.635271 14 C 8.906495 8.705094 6.618630 6.018176 4.763924 15 C 9.318369 9.073386 6.962565 6.338607 4.954922 16 C 8.564237 8.333389 6.181821 5.540066 4.113845 17 C 7.236024 7.072828 4.824915 4.152015 2.725603 18 H 6.786742 6.646962 4.414858 3.750650 2.386605 19 H 9.130607 8.872080 6.785158 6.162138 4.750350 20 H 10.362879 10.082694 8.019625 7.406714 6.011950 21 H 9.695327 9.485705 7.481839 6.913112 5.729126 22 H 7.508344 7.426256 5.403525 4.865828 3.974262 23 O 5.148334 5.253580 3.095339 2.582309 2.278134 24 O 2.848003 2.519804 1.195539 2.278134 2.582309 25 H 3.400561 4.284068 2.769954 2.386605 3.750650 26 H 3.867418 4.949314 4.675440 4.750350 6.162138 27 H 3.388572 4.293224 5.350878 6.011950 7.406714 28 H 2.143314 2.486415 4.601975 5.729126 6.913112 11 12 13 14 15 11 C 0.000000 12 C 1.486674 0.000000 13 C 2.458999 1.397136 0.000000 14 C 3.745556 2.411518 1.387279 0.000000 15 C 4.267423 2.782183 2.407204 1.392387 0.000000 16 C 3.796112 2.410251 2.784310 2.412598 1.391777 17 C 2.536408 1.397973 2.419910 2.788766 2.410250 18 H 2.769954 2.154382 3.400561 3.869866 3.390194 19 H 4.675440 3.391471 3.867418 3.394360 2.149858 20 H 5.350878 3.865780 3.388572 2.149426 1.083597 21 H 4.601975 3.392822 2.143314 1.083136 2.151011 22 H 2.620582 2.140307 1.082087 2.156131 3.395839 23 O 1.195539 2.399642 2.848003 4.234028 5.042592 24 O 3.095339 4.129410 5.148334 6.291313 6.577680 25 H 4.414858 5.819574 6.786742 8.097551 8.544044 26 H 6.785158 8.230639 9.130607 10.474999 10.982187 27 H 8.019625 9.468265 10.362879 11.711251 12.220308 28 H 7.481839 8.808440 9.695327 10.968190 11.415955 16 17 18 19 20 16 C 0.000000 17 C 1.388712 0.000000 18 H 2.145540 1.081115 0.000000 19 H 1.083113 2.143122 2.467895 0.000000 20 H 2.148397 3.390789 4.283354 2.475321 0.000000 21 H 3.394657 3.871901 4.952998 4.289786 2.477585 22 H 3.866218 3.392602 4.284068 4.949314 4.293224 23 O 4.807433 3.648808 3.963411 5.756918 6.105686 24 O 5.819175 4.558031 4.200094 6.396175 7.593433 25 H 7.803946 6.431659 6.015110 8.419630 9.614073 26 H 10.251988 8.872089 8.419630 10.852619 12.057626 27 H 11.476718 10.095527 9.614073 12.057626 13.295442 28 H 10.677467 9.363896 8.898221 11.224162 12.451772 21 22 23 24 25 21 H 0.000000 22 H 2.486415 0.000000 23 O 4.890762 2.519804 0.000000 24 O 7.147046 5.253580 3.295367 0.000000 25 H 8.898221 6.646962 4.200094 3.963411 0.000000 26 H 11.224162 8.872080 6.396175 5.756918 2.467895 27 H 12.451772 10.082694 7.593433 6.105686 4.283354 28 H 11.712030 9.485705 7.147046 4.890762 4.952998 26 27 28 26 H 0.000000 27 H 2.475321 0.000000 28 H 4.289786 2.477585 0.000000 Stoichiometry C14H10O4 Framework group C2[X(C14H10O4)] Deg. of freedom 40 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.233800 5.097102 -0.832959 2 6 0 0.814548 5.513561 -0.016705 3 6 0 1.467557 4.597865 0.803127 4 6 0 1.075652 3.265634 0.812724 5 6 0 0.022205 2.846614 -0.005200 6 6 0 -0.629487 3.767455 -0.829421 7 1 0 -1.439595 3.422702 -1.458533 8 6 0 -0.455197 1.439611 -0.056476 9 8 0 0.233800 0.674017 0.873685 10 8 0 -0.233800 -0.674017 0.873685 11 6 0 0.455197 -1.439611 -0.056476 12 6 0 -0.022205 -2.846614 -0.005200 13 6 0 0.629487 -3.767455 -0.829421 14 6 0 0.233800 -5.097102 -0.832959 15 6 0 -0.814548 -5.513561 -0.016705 16 6 0 -1.467557 -4.597865 0.803127 17 6 0 -1.075652 -3.265634 0.812724 18 1 0 -1.587657 -2.554356 1.445768 19 1 0 -2.285555 -4.921491 1.435011 20 1 0 -1.124114 -6.551989 -0.020922 21 1 0 0.741062 -5.808936 -1.472617 22 1 0 1.439595 -3.422702 -1.458533 23 8 0 1.307951 -1.002061 -0.771090 24 8 0 -1.307951 1.002061 -0.771090 25 1 0 1.587657 2.554356 1.445768 26 1 0 2.285555 4.921491 1.435011 27 1 0 1.124114 6.551989 -0.020922 28 1 0 -0.741062 5.808936 -1.472617 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7135338 0.1612397 0.1589650 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 291 symmetry adapted cartesian basis functions of A symmetry. There are 291 symmetry adapted cartesian basis functions of B symmetry. There are 273 symmetry adapted basis functions of A symmetry. There are 273 symmetry adapted basis functions of B symmetry. 546 basis functions, 836 primitive gaussians, 582 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1177.3561234895 Hartrees. NAtoms= 28 NActive= 28 NUniq= 14 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 546 RedAO= T EigKep= 1.73D-06 NBF= 273 273 NBsUse= 546 1.00D-06 EigRej= -1.00D+00 NBFU= 273 273 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122252/Gau-1316995.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000124 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) Virtual (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) 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) = -840.597770838 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0038 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 -0.000003641 0.000000455 -0.000002062 2 6 -0.000000846 -0.000002900 0.000006028 3 6 -0.000000688 0.000003809 0.000002055 4 6 0.000006131 0.000002139 0.000011288 5 6 -0.000002521 -0.000007892 -0.000000610 6 6 0.000011491 -0.000002561 -0.000004172 7 1 0.000000056 -0.000000727 0.000001066 8 6 -0.000036955 0.000038501 0.000033714 9 8 0.000047355 -0.000020310 -0.000002551 10 8 -0.000026466 -0.000021468 0.000038732 11 6 0.000023064 -0.000010719 -0.000057773 12 6 0.000005572 0.000001789 0.000005896 13 6 -0.000009144 -0.000002133 0.000008237 14 6 0.000001610 0.000003606 -0.000001455 15 6 0.000004695 -0.000004797 0.000000638 16 6 -0.000000499 -0.000001435 -0.000004110 17 6 -0.000000780 -0.000012842 -0.000002020 18 1 0.000000652 0.000007230 0.000002449 19 1 -0.000003424 0.000002946 0.000001532 20 1 -0.000000810 0.000005187 0.000000006 21 1 0.000001569 -0.000003744 -0.000000401 22 1 0.000000783 -0.000000951 0.000000387 23 8 -0.000015470 0.000045287 0.000027834 24 8 0.000001012 -0.000016370 -0.000052877 25 1 -0.000003044 -0.000002447 -0.000006591 26 1 0.000001758 0.000000385 -0.000004417 27 1 -0.000001983 0.000000399 -0.000004844 28 1 0.000000521 -0.000000438 0.000004022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057773 RMS 0.000015672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052544 RMS 0.000009754 Search for a local minimum. Step number 11 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 5 3 7 6 8 9 10 11 DE= -1.02D-06 DEPred=-9.90D-07 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-02 DXNew= 3.0000D-01 4.4242D-02 Trust test= 1.03D+00 RLast= 1.47D-02 DXMaxT set to 1.78D-01 ITU= 1 1 0 1 -1 0 -1 -1 1 1 0 Eigenvalues --- 0.00157 0.00237 0.00279 0.00369 0.01282 Eigenvalues --- 0.01294 0.01340 0.01752 0.01757 0.01762 Eigenvalues --- 0.01764 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01767 0.01770 0.03281 0.06963 Eigenvalues --- 0.15163 0.15992 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16014 Eigenvalues --- 0.18912 0.22000 0.22000 0.22003 0.22268 Eigenvalues --- 0.23478 0.23527 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25053 0.25874 0.28519 0.28920 Eigenvalues --- 0.31531 0.32377 0.34617 0.34768 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34839 0.35102 0.38198 0.38277 Eigenvalues --- 0.38332 0.38453 0.41300 0.41701 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.43156 Eigenvalues --- 0.49847 0.74643 0.82362 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 RFO step: Lambda=-1.43727199D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.40284 -0.36869 0.02195 -0.05610 Iteration 1 RMS(Cart)= 0.00370709 RMS(Int)= 0.00000361 Iteration 2 RMS(Cart)= 0.00000600 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 ClnCor: largest displacement from symmetrization is 1.08D-09 for atom 24. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63123 0.00000 -0.00008 0.00008 0.00001 2.63124 R2 2.62158 0.00000 -0.00017 0.00017 -0.00000 2.62158 R3 2.04683 -0.00000 -0.00002 0.00002 -0.00001 2.04682 R4 2.63008 0.00000 -0.00015 0.00015 -0.00001 2.63007 R5 2.04770 -0.00000 -0.00002 0.00002 -0.00000 2.04770 R6 2.62429 0.00000 -0.00008 0.00009 0.00001 2.62430 R7 2.04679 -0.00000 -0.00002 0.00001 -0.00001 2.04677 R8 2.64179 0.00000 -0.00010 0.00010 -0.00000 2.64178 R9 2.04301 -0.00001 -0.00003 0.00001 -0.00002 2.04299 R10 2.64020 -0.00001 -0.00013 0.00011 -0.00002 2.64018 R11 2.80941 -0.00001 -0.00005 0.00005 -0.00001 2.80940 R12 2.04485 -0.00000 -0.00002 0.00001 -0.00000 2.04484 R13 2.62260 0.00003 -0.00004 0.00011 0.00007 2.62267 R14 2.25924 0.00005 0.00014 -0.00008 0.00006 2.25930 R15 2.69632 -0.00003 -0.00006 -0.00006 -0.00012 2.69620 R16 2.62260 0.00003 -0.00004 0.00011 0.00007 2.62267 R17 2.80941 -0.00001 -0.00005 0.00005 -0.00001 2.80940 R18 2.25924 0.00005 0.00014 -0.00008 0.00006 2.25930 R19 2.64020 -0.00001 -0.00013 0.00011 -0.00002 2.64018 R20 2.64179 0.00000 -0.00010 0.00010 -0.00000 2.64178 R21 2.62158 0.00000 -0.00017 0.00017 -0.00000 2.62158 R22 2.04485 -0.00000 -0.00002 0.00001 -0.00000 2.04484 R23 2.63123 0.00000 -0.00008 0.00008 0.00001 2.63124 R24 2.04683 -0.00000 -0.00002 0.00002 -0.00001 2.04682 R25 2.63008 0.00000 -0.00015 0.00015 -0.00001 2.63007 R26 2.04770 -0.00000 -0.00002 0.00002 -0.00000 2.04770 R27 2.62429 0.00000 -0.00008 0.00009 0.00001 2.62430 R28 2.04679 -0.00000 -0.00002 0.00001 -0.00001 2.04677 R29 2.04301 -0.00001 -0.00003 0.00001 -0.00002 2.04299 A1 2.09431 0.00000 0.00002 -0.00001 0.00001 2.09432 A2 2.09699 -0.00000 -0.00002 -0.00002 -0.00003 2.09696 A3 2.09188 0.00000 -0.00001 0.00003 0.00002 2.09191 A4 2.09647 -0.00000 0.00003 -0.00003 0.00000 2.09647 A5 2.09375 -0.00001 -0.00002 -0.00002 -0.00004 2.09371 A6 2.09296 0.00001 -0.00001 0.00005 0.00004 2.09300 A7 2.09767 -0.00000 -0.00005 0.00004 -0.00001 2.09766 A8 2.09603 0.00000 0.00002 -0.00001 0.00001 2.09604 A9 2.08948 -0.00000 0.00003 -0.00003 -0.00001 2.08948 A10 2.08996 -0.00000 -0.00001 0.00000 -0.00001 2.08995 A11 2.09619 0.00001 -0.00000 0.00004 0.00004 2.09622 A12 2.09702 -0.00000 0.00001 -0.00004 -0.00003 2.09699 A13 2.09336 0.00000 0.00005 -0.00002 0.00003 2.09338 A14 2.14818 0.00000 -0.00009 0.00005 -0.00004 2.14814 A15 2.04164 -0.00000 0.00003 -0.00002 0.00001 2.04165 A16 2.09459 -0.00000 -0.00005 0.00003 -0.00002 2.09457 A17 2.11463 0.00000 0.00002 -0.00002 0.00001 2.11463 A18 2.07396 0.00000 0.00002 -0.00001 0.00002 2.07398 A19 1.91723 -0.00001 -0.00014 0.00018 0.00004 1.91727 A20 2.20935 0.00000 -0.00006 0.00007 0.00001 2.20936 A21 2.15656 0.00001 0.00021 -0.00026 -0.00005 2.15651 A22 1.93744 0.00002 0.00016 -0.00013 0.00003 1.93747 A23 1.93744 0.00002 0.00016 -0.00013 0.00003 1.93747 A24 1.91723 -0.00001 -0.00014 0.00018 0.00004 1.91727 A25 2.15656 0.00001 0.00021 -0.00026 -0.00005 2.15651 A26 2.20935 0.00000 -0.00006 0.00007 0.00001 2.20936 A27 2.04164 -0.00000 0.00003 -0.00002 0.00001 2.04165 A28 2.14818 0.00000 -0.00009 0.00005 -0.00004 2.14814 A29 2.09336 0.00000 0.00005 -0.00002 0.00003 2.09338 A30 2.09459 -0.00000 -0.00005 0.00003 -0.00002 2.09457 A31 2.07396 0.00000 0.00002 -0.00001 0.00002 2.07398 A32 2.11463 0.00000 0.00002 -0.00002 0.00001 2.11463 A33 2.09431 0.00000 0.00002 -0.00001 0.00001 2.09432 A34 2.09188 0.00000 -0.00001 0.00003 0.00002 2.09191 A35 2.09699 -0.00000 -0.00002 -0.00002 -0.00003 2.09696 A36 2.09647 -0.00000 0.00003 -0.00003 0.00000 2.09647 A37 2.09375 -0.00001 -0.00002 -0.00002 -0.00004 2.09371 A38 2.09296 0.00001 -0.00001 0.00005 0.00004 2.09300 A39 2.09767 -0.00000 -0.00005 0.00004 -0.00001 2.09766 A40 2.09603 0.00000 0.00002 -0.00001 0.00001 2.09604 A41 2.08948 -0.00000 0.00003 -0.00003 -0.00001 2.08948 A42 2.08996 -0.00000 -0.00001 0.00000 -0.00001 2.08995 A43 2.09702 -0.00000 0.00001 -0.00004 -0.00003 2.09699 A44 2.09619 0.00001 -0.00000 0.00004 0.00004 2.09622 D1 0.00057 -0.00000 -0.00002 0.00001 -0.00002 0.00056 D2 3.14008 -0.00000 -0.00006 0.00001 -0.00005 3.14003 D3 -3.13950 -0.00000 0.00000 -0.00002 -0.00002 -3.13952 D4 0.00001 -0.00000 -0.00003 -0.00002 -0.00005 -0.00004 D5 0.00197 0.00000 0.00011 -0.00004 0.00008 0.00205 D6 -3.13806 -0.00000 0.00022 -0.00020 0.00002 -3.13804 D7 -3.14114 0.00000 0.00009 -0.00000 0.00008 -3.14106 D8 0.00201 -0.00000 0.00019 -0.00017 0.00002 0.00203 D9 -0.00181 -0.00000 -0.00006 -0.00002 -0.00008 -0.00190 D10 3.13738 0.00000 -0.00017 0.00014 -0.00003 3.13735 D11 -3.14132 -0.00000 -0.00003 -0.00002 -0.00005 -3.14137 D12 -0.00213 0.00000 -0.00014 0.00014 0.00000 -0.00213 D13 0.00050 0.00000 0.00005 0.00006 0.00011 0.00061 D14 3.13532 0.00000 -0.00018 0.00026 0.00008 3.13540 D15 -3.13870 0.00000 0.00016 -0.00010 0.00006 -3.13864 D16 -0.00389 0.00000 -0.00007 0.00010 0.00003 -0.00386 D17 0.00204 -0.00000 0.00004 -0.00009 -0.00005 0.00199 D18 3.13842 -0.00000 -0.00035 0.00031 -0.00005 3.13838 D19 -3.13277 -0.00000 0.00027 -0.00029 -0.00002 -3.13279 D20 0.00361 -0.00000 -0.00012 0.00010 -0.00002 0.00360 D21 -0.00328 0.00000 -0.00012 0.00007 -0.00005 -0.00333 D22 3.13679 0.00000 -0.00023 0.00024 0.00001 3.13680 D23 -3.13998 -0.00000 0.00024 -0.00030 -0.00005 -3.14003 D24 0.00009 0.00000 0.00014 -0.00013 0.00001 0.00010 D25 0.06908 0.00002 0.00231 0.00069 0.00300 0.07208 D26 -3.08148 -0.00001 0.00309 -0.00051 0.00258 -3.07891 D27 -3.07757 0.00002 0.00193 0.00107 0.00300 -3.07457 D28 0.05505 -0.00001 0.00271 -0.00013 0.00258 0.05763 D29 3.11089 -0.00001 0.00119 -0.00062 0.00057 3.11146 D30 -0.02205 0.00002 0.00043 0.00054 0.00097 -0.02108 D31 1.53989 0.00002 -0.00044 0.00040 -0.00003 1.53986 D32 3.11089 -0.00001 0.00119 -0.00062 0.00057 3.11146 D33 -0.02205 0.00002 0.00043 0.00054 0.00097 -0.02108 D34 -3.07757 0.00002 0.00193 0.00107 0.00300 -3.07457 D35 0.06908 0.00002 0.00231 0.00069 0.00300 0.07208 D36 0.05505 -0.00001 0.00271 -0.00013 0.00258 0.05763 D37 -3.08148 -0.00001 0.00309 -0.00051 0.00258 -3.07891 D38 -3.13998 -0.00000 0.00024 -0.00030 -0.00005 -3.14003 D39 0.00009 0.00000 0.00014 -0.00013 0.00001 0.00010 D40 -0.00328 0.00000 -0.00012 0.00007 -0.00005 -0.00333 D41 3.13679 0.00000 -0.00023 0.00024 0.00001 3.13680 D42 3.13842 -0.00000 -0.00035 0.00031 -0.00005 3.13838 D43 0.00361 -0.00000 -0.00012 0.00010 -0.00002 0.00360 D44 0.00204 -0.00000 0.00004 -0.00009 -0.00005 0.00199 D45 -3.13277 -0.00000 0.00027 -0.00029 -0.00002 -3.13279 D46 0.00197 0.00000 0.00011 -0.00004 0.00008 0.00205 D47 -3.14114 0.00000 0.00009 -0.00000 0.00008 -3.14106 D48 -3.13806 -0.00000 0.00022 -0.00020 0.00002 -3.13804 D49 0.00201 -0.00000 0.00019 -0.00017 0.00002 0.00203 D50 0.00057 -0.00000 -0.00002 0.00001 -0.00002 0.00056 D51 3.14008 -0.00000 -0.00006 0.00001 -0.00005 3.14003 D52 -3.13950 -0.00000 0.00000 -0.00002 -0.00002 -3.13952 D53 0.00001 -0.00000 -0.00003 -0.00002 -0.00005 -0.00004 D54 -0.00181 -0.00000 -0.00006 -0.00002 -0.00008 -0.00190 D55 3.13738 0.00000 -0.00017 0.00014 -0.00003 3.13735 D56 -3.14132 -0.00000 -0.00003 -0.00002 -0.00005 -3.14137 D57 -0.00213 0.00000 -0.00014 0.00014 0.00000 -0.00213 D58 0.00050 0.00000 0.00005 0.00006 0.00011 0.00061 D59 3.13532 0.00000 -0.00018 0.00026 0.00008 3.13540 D60 -3.13870 0.00000 0.00016 -0.00010 0.00006 -3.13864 D61 -0.00389 0.00000 -0.00007 0.00010 0.00003 -0.00386 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.013998 0.001800 NO RMS Displacement 0.003707 0.001200 NO Predicted change in Energy=-6.765158D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.350029 -0.005366 -0.112878 2 6 0 0.334422 0.041831 1.278624 3 6 0 1.529925 0.099167 1.988921 4 6 0 2.743521 0.107308 1.313897 5 6 0 2.760495 0.058411 -0.083116 6 6 0 1.558759 0.004055 -0.793633 7 1 0 1.592766 -0.028729 -1.874685 8 6 0 4.015414 0.067338 -0.880164 9 8 0 5.113041 0.035698 -0.031421 10 8 0 6.331863 0.003382 -0.772424 11 6 0 6.771747 1.287228 -1.062925 12 6 0 8.062531 1.224424 -1.797852 13 6 0 8.683349 2.440618 -2.093517 14 6 0 9.889382 2.455432 -2.778942 15 6 0 10.480027 1.258159 -3.174449 16 6 0 9.862299 0.045273 -2.884010 17 6 0 8.655738 0.023062 -2.196802 18 1 0 8.174198 -0.919571 -1.976921 19 1 0 10.320132 -0.885642 -3.195301 20 1 0 11.421336 1.270454 -3.711073 21 1 0 10.368765 3.399688 -3.006424 22 1 0 8.206126 3.359833 -1.780135 23 8 0 6.180062 2.276320 -0.745118 24 8 0 4.102246 0.087951 -2.072401 25 1 0 3.671203 0.157656 1.866759 26 1 0 1.517214 0.139837 3.071187 27 1 0 -0.610073 0.035907 1.809731 28 1 0 -0.580139 -0.048052 -0.666178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392390 0.000000 3 C 2.412600 1.391774 0.000000 4 C 2.788761 2.410246 1.388718 0.000000 5 C 2.411494 2.782165 2.410249 1.397972 0.000000 6 C 1.387279 2.407213 2.784328 2.419918 1.397125 7 H 2.156132 3.395846 3.866233 3.392610 2.140305 8 C 3.745539 4.267402 3.796092 2.536378 1.486670 9 O 4.763885 4.954942 4.113943 2.725735 2.353223 10 O 6.018091 6.338578 5.540109 4.152076 3.637698 11 C 6.619052 6.962256 6.180772 4.823702 4.308150 12 C 7.989632 8.401601 7.634186 6.262811 5.693109 13 C 8.907861 9.318266 8.562719 7.234387 6.693042 14 C 10.206012 10.657700 9.907826 8.563197 7.989632 15 C 10.657700 11.146417 10.397498 9.017939 8.401601 16 C 9.907826 10.397498 9.652814 8.264580 7.634186 17 C 8.563197 9.017939 8.264580 6.876512 6.262811 18 H 8.094940 8.543124 7.804621 6.432435 5.818172 19 H 10.472783 10.981376 10.252500 8.872647 8.229523 20 H 11.711045 12.219912 11.476143 10.094935 9.467908 21 H 10.970054 11.415992 10.675767 9.362120 8.808839 22 H 8.707616 9.073525 8.331230 7.070503 6.590459 23 O 6.292465 6.577232 5.817108 4.555653 4.129262 24 O 4.234096 5.042618 4.807421 3.648770 2.399671 25 H 3.869850 3.390195 2.145558 1.081104 2.154356 26 H 3.394360 2.149857 1.083105 2.143117 3.391461 27 H 2.149401 1.083596 2.148418 3.390802 3.865761 28 H 1.083132 2.150990 3.394642 3.871893 3.392806 6 7 8 9 10 6 C 0.000000 7 H 1.082084 0.000000 8 C 2.458994 2.620596 0.000000 9 O 3.635229 3.974180 1.387858 0.000000 10 O 4.773152 4.865702 2.319835 1.426765 0.000000 11 C 5.375341 5.404862 3.019752 2.319835 1.387858 12 C 6.693042 6.590459 4.308150 3.637698 2.353223 13 C 7.641094 7.511453 5.375341 4.773152 3.635229 14 C 8.907861 8.707616 6.619052 6.018091 4.763885 15 C 9.318266 9.073525 6.962256 6.338578 4.954942 16 C 8.562719 8.331230 6.180772 5.540109 4.113943 17 C 7.234387 7.070503 4.823702 4.152076 2.725735 18 H 6.783605 6.642236 4.412749 3.750760 2.386808 19 H 9.128047 8.868215 6.783620 6.162208 4.750472 20 H 10.362706 10.082707 8.019303 7.406690 6.011977 21 H 9.697576 9.489628 7.482687 6.913011 5.729069 22 H 7.511453 7.431542 5.404862 4.865702 3.974180 23 O 5.149951 5.256659 3.095729 2.582303 2.278165 24 O 2.848090 2.519959 1.195572 2.278165 2.582303 25 H 3.400544 4.284045 2.769878 2.386808 3.750760 26 H 3.867427 4.949321 4.675407 4.750472 6.162208 27 H 3.388561 4.293204 5.350855 6.011977 7.406690 28 H 2.143325 2.486440 4.601980 5.729069 6.913011 11 12 13 14 15 11 C 0.000000 12 C 1.486670 0.000000 13 C 2.458994 1.397125 0.000000 14 C 3.745539 2.411494 1.387279 0.000000 15 C 4.267402 2.782165 2.407213 1.392390 0.000000 16 C 3.796092 2.410249 2.784328 2.412600 1.391774 17 C 2.536378 1.397972 2.419918 2.788761 2.410246 18 H 2.769878 2.154356 3.400544 3.869850 3.390195 19 H 4.675407 3.391461 3.867427 3.394360 2.149857 20 H 5.350855 3.865761 3.388561 2.149401 1.083596 21 H 4.601980 3.392806 2.143325 1.083132 2.150990 22 H 2.620596 2.140305 1.082084 2.156132 3.395846 23 O 1.195572 2.399671 2.848090 4.234096 5.042618 24 O 3.095729 4.129262 5.149951 6.292465 6.577232 25 H 4.412749 5.818172 6.783605 8.094940 8.543124 26 H 6.783620 8.229523 9.128047 10.472783 10.981376 27 H 8.019303 9.467908 10.362706 11.711045 12.219912 28 H 7.482687 8.808839 9.697576 10.970054 11.415992 16 17 18 19 20 16 C 0.000000 17 C 1.388718 0.000000 18 H 2.145558 1.081104 0.000000 19 H 1.083105 2.143117 2.467921 0.000000 20 H 2.148418 3.390802 4.283386 2.475363 0.000000 21 H 3.394642 3.871893 4.952979 4.289766 2.477514 22 H 3.866233 3.392610 4.284045 4.949321 4.293204 23 O 4.807421 3.648770 3.963286 5.756872 6.105703 24 O 5.817108 4.555653 4.195833 6.393035 7.592934 25 H 7.804621 6.432435 6.017579 8.421471 9.613277 26 H 10.252500 8.872647 8.421471 10.854116 12.056906 27 H 11.476143 10.094935 9.613277 12.056906 13.295044 28 H 10.675767 9.362120 8.894719 11.221138 12.451717 21 22 23 24 25 21 H 0.000000 22 H 2.486440 0.000000 23 O 4.890878 2.519959 0.000000 24 O 7.149074 5.256659 3.296659 0.000000 25 H 8.894719 6.642236 4.195833 3.963286 0.000000 26 H 11.221138 8.868215 6.393035 5.756872 2.467921 27 H 12.451717 10.082707 7.592934 6.105703 4.283386 28 H 11.715041 9.489628 7.149074 4.890878 4.952979 26 27 28 26 H 0.000000 27 H 2.475363 0.000000 28 H 4.289766 2.477514 0.000000 Stoichiometry C14H10O4 Framework group C2[X(C14H10O4)] Deg. of freedom 40 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.233958 5.097640 -0.830619 2 6 0 0.817191 5.512971 -0.017392 3 6 0 1.472324 4.596354 0.799705 4 6 0 1.079693 3.264333 0.809654 5 6 0 0.023464 2.846458 -0.005262 6 6 0 -0.630316 3.768194 -0.826805 7 1 0 -1.442580 3.424313 -1.453606 8 6 0 -0.454829 1.439742 -0.055983 9 8 0 0.233958 0.673928 0.874206 10 8 0 -0.233958 -0.673928 0.874206 11 6 0 0.454829 -1.439742 -0.055983 12 6 0 -0.023464 -2.846458 -0.005262 13 6 0 0.630316 -3.768194 -0.826805 14 6 0 0.233958 -5.097640 -0.830619 15 6 0 -0.817191 -5.512971 -0.017392 16 6 0 -1.472324 -4.596354 0.799705 17 6 0 -1.079693 -3.264333 0.809654 18 1 0 -1.593253 -2.552325 1.440595 19 1 0 -2.292502 -4.919085 1.429204 20 1 0 -1.127264 -6.551246 -0.021897 21 1 0 0.742865 -5.810223 -1.468125 22 1 0 1.442580 -3.424313 -1.453606 23 8 0 1.308368 -1.002578 -0.769952 24 8 0 -1.308368 1.002578 -0.769952 25 1 0 1.593253 2.552325 1.440595 26 1 0 2.292502 4.919085 1.429204 27 1 0 1.127264 6.551246 -0.021897 28 1 0 -0.742865 5.810223 -1.468125 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7132748 0.1612828 0.1589452 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 291 symmetry adapted cartesian basis functions of A symmetry. There are 291 symmetry adapted cartesian basis functions of B symmetry. There are 273 symmetry adapted basis functions of A symmetry. There are 273 symmetry adapted basis functions of B symmetry. 546 basis functions, 836 primitive gaussians, 582 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1177.3616607736 Hartrees. NAtoms= 28 NActive= 28 NUniq= 14 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 546 RedAO= T EigKep= 1.73D-06 NBF= 273 273 NBsUse= 546 1.00D-06 EigRej= -1.00D+00 NBFU= 273 273 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122252/Gau-1316995.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000228 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) 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) = -840.597770941 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0038 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 -0.000004504 0.000000735 0.000000063 2 6 -0.000002179 0.000000964 0.000000364 3 6 0.000005543 -0.000000839 -0.000002599 4 6 -0.000003052 -0.000001237 0.000006618 5 6 0.000015782 -0.000008051 0.000001496 6 6 0.000002197 -0.000000934 -0.000003595 7 1 -0.000000177 0.000001685 -0.000000882 8 6 -0.000014637 0.000002467 -0.000009768 9 8 0.000001150 -0.000000280 0.000013015 10 8 0.000004913 -0.000011847 -0.000002514 11 6 0.000005515 0.000015778 -0.000006033 12 6 -0.000007163 -0.000009186 0.000013432 13 6 -0.000002738 0.000002015 0.000002659 14 6 0.000003038 0.000002197 -0.000002603 15 6 0.000001310 0.000000774 -0.000001869 16 6 -0.000004863 -0.000000521 0.000003777 17 6 0.000005773 -0.000004205 -0.000001905 18 1 -0.000004772 0.000000085 -0.000000786 19 1 -0.000001059 -0.000001010 -0.000000897 20 1 -0.000000158 0.000000746 -0.000000002 21 1 0.000000264 0.000000024 0.000000047 22 1 -0.000001092 0.000000853 -0.000001316 23 8 0.000002226 0.000005293 -0.000001529 24 8 -0.000004978 0.000000211 -0.000003238 25 1 0.000003196 0.000003067 -0.000001943 26 1 0.000000911 0.000001306 0.000000640 27 1 -0.000000255 0.000000081 -0.000000714 28 1 -0.000000190 -0.000000173 0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015782 RMS 0.000004896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022076 RMS 0.000004818 Search for a local minimum. Step number 12 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 5 3 7 6 8 9 10 11 12 DE= -1.03D-07 DEPred=-6.77D-08 R= 1.53D+00 Trust test= 1.53D+00 RLast= 8.08D-03 DXMaxT set to 1.78D-01 ITU= 0 1 1 0 1 -1 0 -1 -1 1 1 0 Eigenvalues --- 0.00109 0.00237 0.00279 0.00369 0.01294 Eigenvalues --- 0.01315 0.01344 0.01753 0.01757 0.01764 Eigenvalues --- 0.01764 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01766 0.01768 0.01799 0.03311 0.06795 Eigenvalues --- 0.14999 0.15941 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16021 Eigenvalues --- 0.19233 0.22000 0.22000 0.22007 0.22260 Eigenvalues --- 0.23478 0.23525 0.24879 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.26280 0.28519 0.29022 Eigenvalues --- 0.32377 0.32491 0.34027 0.34784 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34815 0.34846 0.34917 0.38145 0.38277 Eigenvalues --- 0.38345 0.38453 0.41255 0.41780 0.41787 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.42444 Eigenvalues --- 0.49944 0.74643 0.83802 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 RFO step: Lambda=-3.53850885D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.24907 -0.12876 -0.14038 0.03360 -0.01352 Iteration 1 RMS(Cart)= 0.00185559 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 1.37D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63124 0.00000 -0.00005 0.00006 0.00001 2.63124 R2 2.62158 0.00000 -0.00008 0.00009 0.00001 2.62158 R3 2.04682 0.00000 -0.00002 0.00002 -0.00000 2.04682 R4 2.63007 0.00000 -0.00007 0.00008 0.00001 2.63008 R5 2.04770 -0.00000 -0.00002 0.00001 -0.00000 2.04770 R6 2.62430 -0.00000 -0.00006 0.00005 -0.00001 2.62429 R7 2.04677 0.00000 -0.00002 0.00002 -0.00000 2.04677 R8 2.64178 0.00000 -0.00005 0.00004 -0.00000 2.64178 R9 2.04299 0.00000 -0.00003 0.00003 0.00000 2.04299 R10 2.64018 0.00000 -0.00007 0.00007 0.00001 2.64019 R11 2.80940 -0.00002 -0.00002 -0.00003 -0.00005 2.80935 R12 2.04484 0.00000 -0.00001 0.00001 0.00000 2.04484 R13 2.62267 0.00001 0.00003 -0.00002 0.00001 2.62269 R14 2.25930 0.00000 0.00009 -0.00009 0.00000 2.25931 R15 2.69620 0.00000 0.00002 -0.00004 -0.00002 2.69617 R16 2.62267 0.00001 0.00003 -0.00002 0.00001 2.62269 R17 2.80940 -0.00002 -0.00002 -0.00003 -0.00005 2.80935 R18 2.25930 0.00000 0.00009 -0.00009 0.00000 2.25931 R19 2.64018 0.00000 -0.00007 0.00007 0.00001 2.64019 R20 2.64178 0.00000 -0.00005 0.00004 -0.00000 2.64178 R21 2.62158 0.00000 -0.00008 0.00009 0.00001 2.62158 R22 2.04484 0.00000 -0.00001 0.00001 0.00000 2.04484 R23 2.63124 0.00000 -0.00005 0.00006 0.00001 2.63124 R24 2.04682 0.00000 -0.00002 0.00002 -0.00000 2.04682 R25 2.63007 0.00000 -0.00007 0.00008 0.00001 2.63008 R26 2.04770 -0.00000 -0.00002 0.00001 -0.00000 2.04770 R27 2.62430 -0.00000 -0.00006 0.00005 -0.00001 2.62429 R28 2.04677 0.00000 -0.00002 0.00002 -0.00000 2.04677 R29 2.04299 0.00000 -0.00003 0.00003 0.00000 2.04299 A1 2.09432 -0.00000 0.00000 -0.00001 -0.00001 2.09431 A2 2.09696 0.00000 -0.00000 -0.00000 -0.00000 2.09695 A3 2.09191 0.00000 -0.00000 0.00001 0.00001 2.09192 A4 2.09647 0.00000 0.00001 -0.00000 0.00001 2.09648 A5 2.09371 -0.00000 -0.00002 -0.00000 -0.00002 2.09369 A6 2.09300 0.00000 0.00001 0.00001 0.00001 2.09301 A7 2.09766 0.00000 -0.00001 0.00001 0.00000 2.09767 A8 2.09604 0.00000 0.00001 -0.00001 0.00001 2.09605 A9 2.08948 -0.00000 -0.00000 -0.00001 -0.00001 2.08947 A10 2.08995 -0.00000 -0.00001 0.00000 -0.00001 2.08994 A11 2.09622 0.00000 0.00000 0.00003 0.00003 2.09625 A12 2.09699 -0.00000 0.00001 -0.00003 -0.00002 2.09697 A13 2.09338 0.00000 0.00002 -0.00000 0.00002 2.09340 A14 2.14814 -0.00000 0.00003 -0.00006 -0.00002 2.14812 A15 2.04165 0.00000 -0.00005 0.00006 0.00001 2.04165 A16 2.09457 -0.00000 -0.00001 0.00000 -0.00001 2.09456 A17 2.11463 0.00000 0.00002 -0.00002 0.00001 2.11464 A18 2.07398 0.00000 -0.00001 0.00001 0.00000 2.07399 A19 1.91727 -0.00002 -0.00009 0.00002 -0.00007 1.91720 A20 2.20936 0.00001 -0.00002 0.00005 0.00003 2.20939 A21 2.15651 0.00002 0.00011 -0.00007 0.00004 2.15655 A22 1.93747 0.00001 0.00014 -0.00011 0.00004 1.93751 A23 1.93747 0.00001 0.00014 -0.00011 0.00004 1.93751 A24 1.91727 -0.00002 -0.00009 0.00002 -0.00007 1.91720 A25 2.15651 0.00002 0.00011 -0.00007 0.00004 2.15655 A26 2.20936 0.00001 -0.00002 0.00005 0.00003 2.20939 A27 2.04165 0.00000 -0.00005 0.00006 0.00001 2.04165 A28 2.14814 -0.00000 0.00003 -0.00006 -0.00002 2.14812 A29 2.09338 0.00000 0.00002 -0.00000 0.00002 2.09340 A30 2.09457 -0.00000 -0.00001 0.00000 -0.00001 2.09456 A31 2.07398 0.00000 -0.00001 0.00001 0.00000 2.07399 A32 2.11463 0.00000 0.00002 -0.00002 0.00001 2.11464 A33 2.09432 -0.00000 0.00000 -0.00001 -0.00001 2.09431 A34 2.09191 0.00000 -0.00000 0.00001 0.00001 2.09192 A35 2.09696 0.00000 -0.00000 -0.00000 -0.00000 2.09695 A36 2.09647 0.00000 0.00001 -0.00000 0.00001 2.09648 A37 2.09371 -0.00000 -0.00002 -0.00000 -0.00002 2.09369 A38 2.09300 0.00000 0.00001 0.00001 0.00001 2.09301 A39 2.09766 0.00000 -0.00001 0.00001 0.00000 2.09767 A40 2.09604 0.00000 0.00001 -0.00001 0.00001 2.09605 A41 2.08948 -0.00000 -0.00000 -0.00001 -0.00001 2.08947 A42 2.08995 -0.00000 -0.00001 0.00000 -0.00001 2.08994 A43 2.09699 -0.00000 0.00001 -0.00003 -0.00002 2.09697 A44 2.09622 0.00000 0.00000 0.00003 0.00003 2.09625 D1 0.00056 0.00000 -0.00001 0.00000 -0.00000 0.00055 D2 3.14003 -0.00000 -0.00002 -0.00002 -0.00004 3.13999 D3 -3.13952 0.00000 -0.00000 0.00003 0.00003 -3.13949 D4 -0.00004 -0.00000 -0.00002 0.00000 -0.00001 -0.00005 D5 0.00205 0.00000 0.00003 0.00003 0.00006 0.00212 D6 -3.13804 0.00000 0.00006 0.00005 0.00011 -3.13794 D7 -3.14106 -0.00000 0.00003 0.00000 0.00003 -3.14102 D8 0.00203 0.00000 0.00006 0.00002 0.00008 0.00211 D9 -0.00190 -0.00000 -0.00003 -0.00001 -0.00004 -0.00194 D10 3.13735 -0.00000 -0.00005 -0.00005 -0.00010 3.13725 D11 -3.14137 0.00000 -0.00001 0.00001 -0.00000 -3.14138 D12 -0.00213 -0.00000 -0.00004 -0.00002 -0.00006 -0.00218 D13 0.00061 0.00000 0.00003 -0.00001 0.00002 0.00064 D14 3.13540 -0.00000 -0.00003 -0.00009 -0.00012 3.13529 D15 -3.13864 0.00000 0.00005 0.00003 0.00008 -3.13856 D16 -0.00386 -0.00000 -0.00001 -0.00005 -0.00006 -0.00391 D17 0.00199 0.00000 -0.00000 0.00004 0.00004 0.00203 D18 3.13838 -0.00000 -0.00009 -0.00008 -0.00017 3.13821 D19 -3.13279 0.00000 0.00006 0.00012 0.00018 -3.13262 D20 0.00360 0.00000 -0.00003 0.00000 -0.00003 0.00356 D21 -0.00333 -0.00000 -0.00003 -0.00005 -0.00008 -0.00341 D22 3.13680 -0.00000 -0.00005 -0.00007 -0.00012 3.13668 D23 -3.14003 0.00000 0.00005 0.00006 0.00011 -3.13992 D24 0.00010 0.00000 0.00003 0.00004 0.00007 0.00017 D25 0.07208 0.00000 0.00136 0.00011 0.00147 0.07355 D26 -3.07891 0.00000 0.00135 0.00002 0.00137 -3.07754 D27 -3.07457 0.00000 0.00127 -0.00000 0.00127 -3.07330 D28 0.05763 -0.00000 0.00126 -0.00010 0.00117 0.05880 D29 3.11146 -0.00000 0.00027 -0.00013 0.00013 3.11159 D30 -0.02108 0.00000 0.00027 -0.00005 0.00023 -0.02085 D31 1.53986 0.00001 0.00033 0.00004 0.00038 1.54023 D32 3.11146 -0.00000 0.00027 -0.00013 0.00013 3.11159 D33 -0.02108 0.00000 0.00027 -0.00005 0.00023 -0.02085 D34 -3.07457 0.00000 0.00127 -0.00000 0.00127 -3.07330 D35 0.07208 0.00000 0.00136 0.00011 0.00147 0.07355 D36 0.05763 -0.00000 0.00126 -0.00010 0.00117 0.05880 D37 -3.07891 0.00000 0.00135 0.00002 0.00137 -3.07754 D38 -3.14003 0.00000 0.00005 0.00006 0.00011 -3.13992 D39 0.00010 0.00000 0.00003 0.00004 0.00007 0.00017 D40 -0.00333 -0.00000 -0.00003 -0.00005 -0.00008 -0.00341 D41 3.13680 -0.00000 -0.00005 -0.00007 -0.00012 3.13668 D42 3.13838 -0.00000 -0.00009 -0.00008 -0.00017 3.13821 D43 0.00360 0.00000 -0.00003 0.00000 -0.00003 0.00356 D44 0.00199 0.00000 -0.00000 0.00004 0.00004 0.00203 D45 -3.13279 0.00000 0.00006 0.00012 0.00018 -3.13262 D46 0.00205 0.00000 0.00003 0.00003 0.00006 0.00212 D47 -3.14106 -0.00000 0.00003 0.00000 0.00003 -3.14102 D48 -3.13804 0.00000 0.00006 0.00005 0.00011 -3.13794 D49 0.00203 0.00000 0.00006 0.00002 0.00008 0.00211 D50 0.00056 0.00000 -0.00001 0.00000 -0.00000 0.00055 D51 3.14003 -0.00000 -0.00002 -0.00002 -0.00004 3.13999 D52 -3.13952 0.00000 -0.00000 0.00003 0.00003 -3.13949 D53 -0.00004 -0.00000 -0.00002 0.00000 -0.00001 -0.00005 D54 -0.00190 -0.00000 -0.00003 -0.00001 -0.00004 -0.00194 D55 3.13735 -0.00000 -0.00005 -0.00005 -0.00010 3.13725 D56 -3.14137 0.00000 -0.00001 0.00001 -0.00000 -3.14138 D57 -0.00213 -0.00000 -0.00004 -0.00002 -0.00006 -0.00218 D58 0.00061 0.00000 0.00003 -0.00001 0.00002 0.00064 D59 3.13540 -0.00000 -0.00003 -0.00009 -0.00012 3.13529 D60 -3.13864 0.00000 0.00005 0.00003 0.00008 -3.13856 D61 -0.00386 -0.00000 -0.00001 -0.00005 -0.00006 -0.00391 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.006841 0.001800 NO RMS Displacement 0.001856 0.001200 NO Predicted change in Energy=-1.730878D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.350087 -0.007309 -0.112829 2 6 0 0.334508 0.041892 1.278608 3 6 0 1.530000 0.101137 1.988774 4 6 0 2.743564 0.109143 1.313696 5 6 0 2.760508 0.058215 -0.083243 6 6 0 1.558785 0.002019 -0.793648 7 1 0 1.592777 -0.032207 -1.874657 8 6 0 4.015375 0.067071 -0.880326 9 8 0 5.112980 0.035714 -0.031532 10 8 0 6.331853 0.003509 -0.772436 11 6 0 6.771840 1.287388 -1.062670 12 6 0 8.062565 1.224528 -1.797645 13 6 0 8.684341 2.440618 -2.091738 14 6 0 9.890332 2.455361 -2.777246 15 6 0 10.479925 1.258130 -3.174461 16 6 0 9.861195 0.045362 -2.885646 17 6 0 8.654701 0.023215 -2.198322 18 1 0 8.172306 -0.919294 -1.979784 19 1 0 10.318161 -0.885507 -3.198343 20 1 0 11.421179 1.270385 -3.711182 21 1 0 10.370490 3.399520 -3.003489 22 1 0 8.207869 3.359803 -1.777126 23 8 0 6.180336 2.276491 -0.744557 24 8 0 4.102198 0.087328 -2.072571 25 1 0 3.671244 0.161082 1.866415 26 1 0 1.517308 0.143457 3.070977 27 1 0 -0.609967 0.036080 1.809751 28 1 0 -0.580078 -0.051456 -0.666020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392394 0.000000 3 C 2.412611 1.391778 0.000000 4 C 2.788775 2.410249 1.388715 0.000000 5 C 2.411493 2.782154 2.410238 1.397970 0.000000 6 C 1.387283 2.407216 2.784335 2.419932 1.397129 7 H 2.156140 3.395852 3.866241 3.392622 2.140312 8 C 3.745520 4.267366 3.796048 2.536337 1.486644 9 O 4.763782 4.954826 4.113838 2.725650 2.353148 10 O 6.018033 6.338485 5.540000 4.151978 3.637648 11 C 6.619468 6.962189 6.180242 4.823110 4.308240 12 C 7.989891 8.401477 7.633700 6.262292 5.693090 13 C 8.908884 9.318413 8.562029 7.233643 6.693406 14 C 10.206867 10.657793 9.907192 8.562525 7.989891 15 C 10.657793 11.146234 10.397056 9.017483 8.401477 16 C 9.907192 10.397056 9.652558 8.264334 7.633700 17 C 8.562525 9.017483 8.264334 6.876278 6.262292 18 H 8.093476 8.542370 7.804548 6.432414 5.817212 19 H 10.471587 10.980732 10.252386 8.872562 8.228765 20 H 11.711095 12.219717 11.475716 10.094498 9.467763 21 H 10.971366 11.416258 10.675031 9.361339 8.809312 22 H 8.709310 9.073911 8.330357 7.069555 6.591166 23 O 6.293380 6.577259 5.816261 4.554691 4.129566 24 O 4.234133 5.042614 4.807381 3.648721 2.399667 25 H 3.869864 3.390211 2.145575 1.081104 2.154343 26 H 3.394371 2.149865 1.083105 2.143109 3.391448 27 H 2.149395 1.083596 2.148428 3.390808 3.865749 28 H 1.083132 2.150990 3.394649 3.871907 3.392811 6 7 8 9 10 6 C 0.000000 7 H 1.082085 0.000000 8 C 2.458979 2.620598 0.000000 9 O 3.635142 3.974110 1.387865 0.000000 10 O 4.773115 4.865697 2.319859 1.426753 0.000000 11 C 5.375917 5.405862 3.020020 2.319859 1.387865 12 C 6.693406 6.591166 4.308240 3.637648 2.353148 13 C 7.642339 7.513472 5.375917 4.773115 3.635142 14 C 8.908884 8.709310 6.619468 6.018033 4.763782 15 C 9.318413 9.073911 6.962189 6.338485 4.954826 16 C 8.562029 8.330357 6.180242 5.540000 4.113838 17 C 7.233643 7.069555 4.823110 4.151978 2.725650 18 H 6.781917 6.639893 4.411553 3.750627 2.386740 19 H 9.126715 8.866374 6.782751 6.162081 4.750371 20 H 10.362798 10.083009 8.019205 7.406592 6.011859 21 H 9.699100 9.492063 7.483350 6.912968 5.728969 22 H 7.513472 7.434695 5.405862 4.865697 3.974110 23 O 5.151152 5.258604 3.096293 2.582389 2.278197 24 O 2.848135 2.520050 1.195574 2.278197 2.582389 25 H 3.400547 4.284041 2.769811 2.386740 3.750627 26 H 3.867434 4.949328 4.675357 4.750371 6.162081 27 H 3.388559 4.293205 5.350819 6.011859 7.406592 28 H 2.143335 2.486458 4.601974 5.728969 6.912968 11 12 13 14 15 11 C 0.000000 12 C 1.486644 0.000000 13 C 2.458979 1.397129 0.000000 14 C 3.745520 2.411493 1.387283 0.000000 15 C 4.267366 2.782154 2.407216 1.392394 0.000000 16 C 3.796048 2.410238 2.784335 2.412611 1.391778 17 C 2.536337 1.397970 2.419932 2.788775 2.410249 18 H 2.769811 2.154343 3.400547 3.869864 3.390211 19 H 4.675357 3.391448 3.867434 3.394371 2.149865 20 H 5.350819 3.865749 3.388559 2.149395 1.083596 21 H 4.601974 3.392811 2.143335 1.083132 2.150990 22 H 2.620598 2.140312 1.082085 2.156140 3.395852 23 O 1.195574 2.399667 2.848135 4.234133 5.042614 24 O 3.096293 4.129566 5.151152 6.293380 6.577259 25 H 4.411553 5.817212 6.781917 8.093476 8.542370 26 H 6.782751 8.228765 9.126715 10.471587 10.980732 27 H 8.019205 9.467763 10.362798 11.711095 12.219717 28 H 7.483350 8.809312 9.699100 10.971366 11.416258 16 17 18 19 20 16 C 0.000000 17 C 1.388715 0.000000 18 H 2.145575 1.081104 0.000000 19 H 1.083105 2.143109 2.467938 0.000000 20 H 2.148428 3.390808 4.283411 2.475384 0.000000 21 H 3.394649 3.871907 4.952993 4.289775 2.477498 22 H 3.866241 3.392622 4.284041 4.949328 4.293205 23 O 4.807381 3.648721 3.963177 5.756812 6.105698 24 O 5.816261 4.554691 4.193767 6.391554 7.592902 25 H 7.804548 6.432414 6.018308 8.421914 9.612577 26 H 10.252386 8.872562 8.421914 10.854407 12.056297 27 H 11.475716 10.094498 9.612577 12.056297 13.294837 28 H 10.675031 9.361339 8.892882 11.219621 12.451925 21 22 23 24 25 21 H 0.000000 22 H 2.486458 0.000000 23 O 4.890946 2.520050 0.000000 24 O 7.150434 5.258604 3.297683 0.000000 25 H 8.892882 6.639893 4.193767 3.963177 0.000000 26 H 11.219621 8.866374 6.391554 5.756812 2.467938 27 H 12.451925 10.083009 7.592902 6.105698 4.283411 28 H 11.716993 9.492063 7.150434 4.890946 4.952993 26 27 28 26 H 0.000000 27 H 2.475384 0.000000 28 H 4.289775 2.477498 0.000000 Stoichiometry C14H10O4 Framework group C2[X(C14H10O4)] Deg. of freedom 40 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.234039 5.098064 -0.829228 2 6 0 0.818513 5.512683 -0.017449 3 6 0 1.474624 4.595482 0.798216 4 6 0 1.081549 3.263595 0.808215 5 6 0 0.023904 2.846445 -0.005230 6 6 0 -0.630820 3.768740 -0.825399 7 1 0 -1.444107 3.425380 -1.451160 8 6 0 -0.454795 1.439893 -0.055941 9 8 0 0.234039 0.673893 0.874071 10 8 0 -0.234039 -0.673893 0.874071 11 6 0 0.454795 -1.439893 -0.055941 12 6 0 -0.023904 -2.846445 -0.005230 13 6 0 0.630820 -3.768740 -0.825399 14 6 0 0.234039 -5.098064 -0.829228 15 6 0 -0.818513 -5.512683 -0.017449 16 6 0 -1.474624 -4.595482 0.798216 17 6 0 -1.081549 -3.263595 0.808215 18 1 0 -1.595912 -2.551092 1.437943 19 1 0 -2.295947 -4.917638 1.426515 20 1 0 -1.128932 -6.550854 -0.022004 21 1 0 0.743686 -5.811103 -1.465633 22 1 0 1.444107 -3.425380 -1.451160 23 8 0 1.308683 -1.003009 -0.769667 24 8 0 -1.308683 1.003009 -0.769667 25 1 0 1.595912 2.551092 1.437943 26 1 0 2.295947 4.917638 1.426515 27 1 0 1.128932 6.550854 -0.022004 28 1 0 -0.743686 5.811103 -1.465633 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7131159 0.1613024 0.1589322 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 291 symmetry adapted cartesian basis functions of A symmetry. There are 291 symmetry adapted cartesian basis functions of B symmetry. There are 273 symmetry adapted basis functions of A symmetry. There are 273 symmetry adapted basis functions of B symmetry. 546 basis functions, 836 primitive gaussians, 582 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1177.3597651264 Hartrees. NAtoms= 28 NActive= 28 NUniq= 14 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 546 RedAO= T EigKep= 1.73D-06 NBF= 273 273 NBsUse= 546 1.00D-06 EigRej= -1.00D+00 NBFU= 273 273 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122252/Gau-1316995.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000110 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) 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) = -840.597770963 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0038 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 -0.000000926 0.000000271 0.000001549 2 6 -0.000000269 0.000000518 -0.000001625 3 6 0.000002337 -0.000000029 -0.000001639 4 6 -0.000004052 0.000000379 0.000004849 5 6 0.000002018 0.000002181 -0.000001753 6 6 -0.000000250 -0.000000632 0.000001388 7 1 -0.000000346 -0.000000232 -0.000000335 8 6 -0.000002493 -0.000005508 -0.000006396 9 8 -0.000001113 0.000004715 0.000010257 10 8 0.000002918 -0.000008327 -0.000007130 11 6 0.000001854 0.000006785 0.000005289 12 6 -0.000003363 0.000000509 -0.000000577 13 6 0.000001105 -0.000001077 0.000000093 14 6 0.000001230 -0.000000879 -0.000001023 15 6 -0.000000761 0.000001542 -0.000000159 16 6 -0.000002448 0.000000251 0.000001447 17 6 0.000004949 -0.000002173 -0.000003295 18 1 -0.000000760 0.000000001 0.000000647 19 1 0.000000752 -0.000000530 -0.000000290 20 1 0.000000032 -0.000000856 0.000000154 21 1 -0.000000320 0.000000238 0.000000098 22 1 0.000000230 0.000000464 0.000000135 23 8 -0.000002174 0.000000280 -0.000001617 24 8 0.000000791 0.000002487 -0.000000780 25 1 0.000000850 -0.000000180 -0.000000492 26 1 -0.000000425 -0.000000125 0.000000857 27 1 0.000000470 -0.000000150 0.000000717 28 1 0.000000163 0.000000075 -0.000000369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010257 RMS 0.000002607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005725 RMS 0.000001263 Search for a local minimum. Step number 13 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 5 3 7 6 8 9 10 11 12 13 DE= -2.23D-08 DEPred=-1.73D-08 R= 1.29D+00 Trust test= 1.29D+00 RLast= 3.83D-03 DXMaxT set to 1.78D-01 ITU= 0 0 1 1 0 1 -1 0 -1 -1 1 1 0 Eigenvalues --- 0.00105 0.00237 0.00279 0.00369 0.01283 Eigenvalues --- 0.01294 0.01377 0.01757 0.01760 0.01764 Eigenvalues --- 0.01764 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01768 0.01771 0.01845 0.03261 0.06761 Eigenvalues --- 0.14905 0.15956 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16028 Eigenvalues --- 0.19273 0.22000 0.22000 0.22008 0.22252 Eigenvalues --- 0.23478 0.23602 0.24544 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.26517 0.28519 0.29789 Eigenvalues --- 0.32377 0.32498 0.34572 0.34793 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34817 0.34881 0.35039 0.38277 0.38282 Eigenvalues --- 0.38452 0.38461 0.41161 0.41768 0.41782 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.42565 Eigenvalues --- 0.50638 0.74643 0.82925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 RFO step: Lambda=-8.24862886D-10. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.00873 -0.00873 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00012128 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.32D-09 for atom 24. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63124 -0.00000 0.00000 -0.00000 -0.00000 2.63124 R2 2.62158 0.00000 0.00000 0.00000 0.00000 2.62158 R3 2.04682 0.00000 -0.00000 -0.00000 -0.00000 2.04682 R4 2.63008 0.00000 0.00000 -0.00000 -0.00000 2.63008 R5 2.04770 -0.00000 -0.00000 -0.00000 -0.00000 2.04770 R6 2.62429 -0.00000 -0.00000 -0.00001 -0.00001 2.62428 R7 2.04677 0.00000 -0.00000 0.00000 0.00000 2.04677 R8 2.64178 0.00000 -0.00000 0.00001 0.00001 2.64179 R9 2.04299 0.00000 0.00000 0.00000 0.00000 2.04299 R10 2.64019 0.00000 0.00000 0.00000 0.00000 2.64019 R11 2.80935 0.00000 -0.00000 0.00001 0.00000 2.80936 R12 2.04484 0.00000 0.00000 0.00000 0.00000 2.04485 R13 2.62269 0.00000 0.00000 0.00002 0.00002 2.62270 R14 2.25931 0.00000 0.00000 0.00000 0.00000 2.25931 R15 2.69617 0.00001 -0.00000 0.00001 0.00001 2.69619 R16 2.62269 0.00000 0.00000 0.00002 0.00002 2.62270 R17 2.80935 0.00000 -0.00000 0.00001 0.00000 2.80936 R18 2.25931 0.00000 0.00000 0.00000 0.00000 2.25931 R19 2.64019 0.00000 0.00000 0.00000 0.00000 2.64019 R20 2.64178 0.00000 -0.00000 0.00001 0.00001 2.64179 R21 2.62158 0.00000 0.00000 0.00000 0.00000 2.62158 R22 2.04484 0.00000 0.00000 0.00000 0.00000 2.04485 R23 2.63124 -0.00000 0.00000 -0.00000 -0.00000 2.63124 R24 2.04682 0.00000 -0.00000 -0.00000 -0.00000 2.04682 R25 2.63008 0.00000 0.00000 -0.00000 -0.00000 2.63008 R26 2.04770 -0.00000 -0.00000 -0.00000 -0.00000 2.04770 R27 2.62429 -0.00000 -0.00000 -0.00001 -0.00001 2.62428 R28 2.04677 0.00000 -0.00000 0.00000 0.00000 2.04677 R29 2.04299 0.00000 0.00000 0.00000 0.00000 2.04299 A1 2.09431 -0.00000 -0.00000 -0.00000 -0.00000 2.09431 A2 2.09695 0.00000 -0.00000 0.00000 0.00000 2.09696 A3 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A4 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A5 2.09369 0.00000 -0.00000 0.00000 0.00000 2.09370 A6 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A7 2.09767 0.00000 0.00000 0.00000 0.00000 2.09767 A8 2.09605 -0.00000 0.00000 -0.00000 -0.00000 2.09605 A9 2.08947 0.00000 -0.00000 0.00000 0.00000 2.08947 A10 2.08994 0.00000 -0.00000 0.00000 0.00000 2.08995 A11 2.09625 0.00000 0.00000 0.00000 0.00000 2.09626 A12 2.09697 -0.00000 -0.00000 -0.00001 -0.00001 2.09696 A13 2.09340 -0.00000 0.00000 -0.00001 -0.00001 2.09340 A14 2.14812 0.00000 -0.00000 0.00000 0.00000 2.14812 A15 2.04165 0.00000 0.00000 0.00000 0.00000 2.04166 A16 2.09456 0.00000 -0.00000 0.00000 0.00000 2.09457 A17 2.11464 -0.00000 0.00000 -0.00000 -0.00000 2.11463 A18 2.07399 0.00000 0.00000 0.00000 0.00000 2.07399 A19 1.91720 -0.00000 -0.00000 -0.00001 -0.00001 1.91719 A20 2.20939 0.00000 0.00000 0.00001 0.00001 2.20940 A21 2.15655 0.00000 0.00000 0.00000 0.00000 2.15655 A22 1.93751 -0.00000 0.00000 -0.00002 -0.00002 1.93749 A23 1.93751 -0.00000 0.00000 -0.00002 -0.00002 1.93749 A24 1.91720 -0.00000 -0.00000 -0.00001 -0.00001 1.91719 A25 2.15655 0.00000 0.00000 0.00000 0.00000 2.15655 A26 2.20939 0.00000 0.00000 0.00001 0.00001 2.20940 A27 2.04165 0.00000 0.00000 0.00000 0.00000 2.04166 A28 2.14812 0.00000 -0.00000 0.00000 0.00000 2.14812 A29 2.09340 -0.00000 0.00000 -0.00001 -0.00001 2.09340 A30 2.09456 0.00000 -0.00000 0.00000 0.00000 2.09457 A31 2.07399 0.00000 0.00000 0.00000 0.00000 2.07399 A32 2.11464 -0.00000 0.00000 -0.00000 -0.00000 2.11463 A33 2.09431 -0.00000 -0.00000 -0.00000 -0.00000 2.09431 A34 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A35 2.09695 0.00000 -0.00000 0.00000 0.00000 2.09696 A36 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A37 2.09369 0.00000 -0.00000 0.00000 0.00000 2.09370 A38 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A39 2.09767 0.00000 0.00000 0.00000 0.00000 2.09767 A40 2.09605 -0.00000 0.00000 -0.00000 -0.00000 2.09605 A41 2.08947 0.00000 -0.00000 0.00000 0.00000 2.08947 A42 2.08994 0.00000 -0.00000 0.00000 0.00000 2.08995 A43 2.09697 -0.00000 -0.00000 -0.00001 -0.00001 2.09696 A44 2.09625 0.00000 0.00000 0.00000 0.00000 2.09626 D1 0.00055 -0.00000 -0.00000 -0.00000 -0.00000 0.00055 D2 3.13999 0.00000 -0.00000 0.00002 0.00002 3.14000 D3 -3.13949 -0.00000 0.00000 -0.00001 -0.00001 -3.13950 D4 -0.00005 0.00000 -0.00000 0.00001 0.00001 -0.00005 D5 0.00212 -0.00000 0.00000 -0.00001 -0.00001 0.00211 D6 -3.13794 -0.00000 0.00000 -0.00001 -0.00001 -3.13795 D7 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D8 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 -0.00194 0.00000 -0.00000 0.00001 0.00001 -0.00193 D10 3.13725 0.00000 -0.00000 0.00002 0.00002 3.13727 D11 -3.14138 -0.00000 -0.00000 -0.00001 -0.00001 -3.14139 D12 -0.00218 -0.00000 -0.00000 -0.00000 -0.00000 -0.00219 D13 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D14 3.13529 0.00000 -0.00000 0.00001 0.00001 3.13530 D15 -3.13856 -0.00000 0.00000 -0.00001 -0.00001 -3.13857 D16 -0.00391 0.00000 -0.00000 0.00000 0.00000 -0.00391 D17 0.00203 -0.00000 0.00000 -0.00001 -0.00001 0.00202 D18 3.13821 0.00000 -0.00000 0.00002 0.00002 3.13823 D19 -3.13262 -0.00000 0.00000 -0.00003 -0.00002 -3.13264 D20 0.00356 0.00000 -0.00000 0.00001 0.00001 0.00358 D21 -0.00341 0.00000 -0.00000 0.00002 0.00002 -0.00339 D22 3.13668 0.00000 -0.00000 0.00002 0.00002 3.13670 D23 -3.13992 -0.00000 0.00000 -0.00002 -0.00002 -3.13993 D24 0.00017 -0.00000 0.00000 -0.00001 -0.00001 0.00016 D25 0.07355 -0.00000 0.00001 -0.00003 -0.00001 0.07353 D26 -3.07754 0.00000 0.00001 0.00001 0.00002 -3.07752 D27 -3.07330 -0.00000 0.00001 0.00001 0.00002 -3.07329 D28 0.05880 0.00000 0.00001 0.00004 0.00005 0.05885 D29 3.11159 -0.00000 0.00000 -0.00007 -0.00006 3.11153 D30 -0.02085 -0.00000 0.00000 -0.00010 -0.00010 -0.02095 D31 1.54023 0.00000 0.00000 0.00017 0.00017 1.54040 D32 3.11159 -0.00000 0.00000 -0.00007 -0.00006 3.11153 D33 -0.02085 -0.00000 0.00000 -0.00010 -0.00010 -0.02095 D34 -3.07330 -0.00000 0.00001 0.00001 0.00002 -3.07329 D35 0.07355 -0.00000 0.00001 -0.00003 -0.00001 0.07353 D36 0.05880 0.00000 0.00001 0.00004 0.00005 0.05885 D37 -3.07754 0.00000 0.00001 0.00001 0.00002 -3.07752 D38 -3.13992 -0.00000 0.00000 -0.00002 -0.00002 -3.13993 D39 0.00017 -0.00000 0.00000 -0.00001 -0.00001 0.00016 D40 -0.00341 0.00000 -0.00000 0.00002 0.00002 -0.00339 D41 3.13668 0.00000 -0.00000 0.00002 0.00002 3.13670 D42 3.13821 0.00000 -0.00000 0.00002 0.00002 3.13823 D43 0.00356 0.00000 -0.00000 0.00001 0.00001 0.00358 D44 0.00203 -0.00000 0.00000 -0.00001 -0.00001 0.00202 D45 -3.13262 -0.00000 0.00000 -0.00003 -0.00002 -3.13264 D46 0.00212 -0.00000 0.00000 -0.00001 -0.00001 0.00211 D47 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D48 -3.13794 -0.00000 0.00000 -0.00001 -0.00001 -3.13795 D49 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D50 0.00055 -0.00000 -0.00000 -0.00000 -0.00000 0.00055 D51 3.13999 0.00000 -0.00000 0.00002 0.00002 3.14000 D52 -3.13949 -0.00000 0.00000 -0.00001 -0.00001 -3.13950 D53 -0.00005 0.00000 -0.00000 0.00001 0.00001 -0.00005 D54 -0.00194 0.00000 -0.00000 0.00001 0.00001 -0.00193 D55 3.13725 0.00000 -0.00000 0.00002 0.00002 3.13727 D56 -3.14138 -0.00000 -0.00000 -0.00001 -0.00001 -3.14139 D57 -0.00218 -0.00000 -0.00000 -0.00000 -0.00000 -0.00219 D58 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D59 3.13529 0.00000 -0.00000 0.00001 0.00001 3.13530 D60 -3.13856 -0.00000 0.00000 -0.00001 -0.00001 -3.13857 D61 -0.00391 0.00000 -0.00000 0.00000 0.00000 -0.00391 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000412 0.001800 YES RMS Displacement 0.000121 0.001200 YES Predicted change in Energy=-8.569475D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3924 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3873 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0831 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3918 -DE/DX = 0.0 ! ! R5 R(2,27) 1.0836 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3887 -DE/DX = 0.0 ! ! R7 R(3,26) 1.0831 -DE/DX = 0.0 ! ! R8 R(4,5) 1.398 -DE/DX = 0.0 ! ! R9 R(4,25) 1.0811 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3971 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4866 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0821 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3879 -DE/DX = 0.0 ! ! R14 R(8,24) 1.1956 -DE/DX = 0.0 ! ! R15 R(9,10) 1.4268 -DE/DX = 0.0 ! ! R16 R(10,11) 1.3879 -DE/DX = 0.0 ! ! R17 R(11,12) 1.4866 -DE/DX = 0.0 ! ! R18 R(11,23) 1.1956 -DE/DX = 0.0 ! ! R19 R(12,13) 1.3971 -DE/DX = 0.0 ! ! R20 R(12,17) 1.398 -DE/DX = 0.0 ! ! R21 R(13,14) 1.3873 -DE/DX = 0.0 ! ! R22 R(13,22) 1.0821 -DE/DX = 0.0 ! ! R23 R(14,15) 1.3924 -DE/DX = 0.0 ! ! R24 R(14,21) 1.0831 -DE/DX = 0.0 ! ! R25 R(15,16) 1.3918 -DE/DX = 0.0 ! ! R26 R(15,20) 1.0836 -DE/DX = 0.0 ! ! R27 R(16,17) 1.3887 -DE/DX = 0.0 ! ! R28 R(16,19) 1.0831 -DE/DX = 0.0 ! ! R29 R(17,18) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9954 -DE/DX = 0.0 ! ! A2 A(2,1,28) 120.1466 -DE/DX = 0.0 ! ! A3 A(6,1,28) 119.858 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1192 -DE/DX = 0.0 ! ! A5 A(1,2,27) 119.9598 -DE/DX = 0.0 ! ! A6 A(3,2,27) 119.9209 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1874 -DE/DX = 0.0 ! ! A8 A(2,3,26) 120.0947 -DE/DX = 0.0 ! ! A9 A(4,3,26) 119.7177 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.7449 -DE/DX = 0.0 ! ! A11 A(3,4,25) 120.1064 -DE/DX = 0.0 ! ! A12 A(5,4,25) 120.1475 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.9431 -DE/DX = 0.0 ! ! A14 A(4,5,8) 123.078 -DE/DX = 0.0 ! ! A15 A(6,5,8) 116.9782 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.0096 -DE/DX = 0.0 ! ! A17 A(1,6,7) 121.1597 -DE/DX = 0.0 ! ! A18 A(5,6,7) 118.8306 -DE/DX = 0.0 ! ! A19 A(5,8,9) 109.8475 -DE/DX = 0.0 ! ! A20 A(5,8,24) 126.5888 -DE/DX = 0.0 ! ! A21 A(9,8,24) 123.5613 -DE/DX = 0.0 ! ! A22 A(8,9,10) 111.0111 -DE/DX = 0.0 ! ! A23 A(9,10,11) 111.0111 -DE/DX = 0.0 ! ! A24 A(10,11,12) 109.8475 -DE/DX = 0.0 ! ! A25 A(10,11,23) 123.5613 -DE/DX = 0.0 ! ! A26 A(12,11,23) 126.5888 -DE/DX = 0.0 ! ! A27 A(11,12,13) 116.9782 -DE/DX = 0.0 ! ! A28 A(11,12,17) 123.078 -DE/DX = 0.0 ! ! A29 A(13,12,17) 119.9431 -DE/DX = 0.0 ! ! A30 A(12,13,14) 120.0096 -DE/DX = 0.0 ! ! A31 A(12,13,22) 118.8306 -DE/DX = 0.0 ! ! A32 A(14,13,22) 121.1597 -DE/DX = 0.0 ! ! A33 A(13,14,15) 119.9954 -DE/DX = 0.0 ! ! A34 A(13,14,21) 119.858 -DE/DX = 0.0 ! ! A35 A(15,14,21) 120.1466 -DE/DX = 0.0 ! ! A36 A(14,15,16) 120.1192 -DE/DX = 0.0 ! ! A37 A(14,15,20) 119.9598 -DE/DX = 0.0 ! ! A38 A(16,15,20) 119.9209 -DE/DX = 0.0 ! ! A39 A(15,16,17) 120.1874 -DE/DX = 0.0 ! ! A40 A(15,16,19) 120.0947 -DE/DX = 0.0 ! ! A41 A(17,16,19) 119.7177 -DE/DX = 0.0 ! ! A42 A(12,17,16) 119.7449 -DE/DX = 0.0 ! ! A43 A(12,17,18) 120.1475 -DE/DX = 0.0 ! ! A44 A(16,17,18) 120.1064 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0316 -DE/DX = 0.0 ! ! D2 D(6,1,2,27) 179.9081 -DE/DX = 0.0 ! ! D3 D(28,1,2,3) -179.8795 -DE/DX = 0.0 ! ! D4 D(28,1,2,27) -0.0029 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1214 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.7904 -DE/DX = 0.0 ! ! D7 D(28,1,6,5) -179.9673 -DE/DX = 0.0 ! ! D8 D(28,1,6,7) 0.1209 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.111 -DE/DX = 0.0 ! ! D10 D(1,2,3,26) 179.7514 -DE/DX = 0.0 ! ! D11 D(27,2,3,4) -179.9876 -DE/DX = 0.0 ! ! D12 D(27,2,3,26) -0.1252 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0366 -DE/DX = 0.0 ! ! D14 D(2,3,4,25) 179.6387 -DE/DX = 0.0 ! ! D15 D(26,3,4,5) -179.8263 -DE/DX = 0.0 ! ! D16 D(26,3,4,25) -0.2242 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.1161 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 179.8061 -DE/DX = 0.0 ! ! D19 D(25,4,5,6) -179.4858 -DE/DX = 0.0 ! ! D20 D(25,4,5,8) 0.2043 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.1954 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 179.7185 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) -179.9039 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.01 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) 4.214 -DE/DX = 0.0 ! ! D26 D(4,5,8,24) -176.3298 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) -176.0874 -DE/DX = 0.0 ! ! D28 D(6,5,8,24) 3.3688 -DE/DX = 0.0 ! ! D29 D(5,8,9,10) 178.2812 -DE/DX = 0.0 ! ! D30 D(24,8,9,10) -1.1948 -DE/DX = 0.0 ! ! D31 D(8,9,10,11) 88.2488 -DE/DX = 0.0 ! ! D32 D(9,10,11,12) 178.2812 -DE/DX = 0.0 ! ! D33 D(9,10,11,23) -1.1948 -DE/DX = 0.0 ! ! D34 D(10,11,12,13) -176.0874 -DE/DX = 0.0 ! ! D35 D(10,11,12,17) 4.214 -DE/DX = 0.0 ! ! D36 D(23,11,12,13) 3.3688 -DE/DX = 0.0 ! ! D37 D(23,11,12,17) -176.3298 -DE/DX = 0.0 ! ! D38 D(11,12,13,14) -179.9039 -DE/DX = 0.0 ! ! D39 D(11,12,13,22) 0.01 -DE/DX = 0.0 ! ! D40 D(17,12,13,14) -0.1954 -DE/DX = 0.0 ! ! D41 D(17,12,13,22) 179.7185 -DE/DX = 0.0 ! ! D42 D(11,12,17,16) 179.8061 -DE/DX = 0.0 ! ! D43 D(11,12,17,18) 0.2043 -DE/DX = 0.0 ! ! D44 D(13,12,17,16) 0.1161 -DE/DX = 0.0 ! ! D45 D(13,12,17,18) -179.4858 -DE/DX = 0.0 ! ! D46 D(12,13,14,15) 0.1214 -DE/DX = 0.0 ! ! D47 D(12,13,14,21) -179.9673 -DE/DX = 0.0 ! ! D48 D(22,13,14,15) -179.7904 -DE/DX = 0.0 ! ! D49 D(22,13,14,21) 0.1209 -DE/DX = 0.0 ! ! D50 D(13,14,15,16) 0.0316 -DE/DX = 0.0 ! ! D51 D(13,14,15,20) 179.9081 -DE/DX = 0.0 ! ! D52 D(21,14,15,16) -179.8795 -DE/DX = 0.0 ! ! D53 D(21,14,15,20) -0.0029 -DE/DX = 0.0 ! ! D54 D(14,15,16,17) -0.111 -DE/DX = 0.0 ! ! D55 D(14,15,16,19) 179.7514 -DE/DX = 0.0 ! ! D56 D(20,15,16,17) -179.9876 -DE/DX = 0.0 ! ! D57 D(20,15,16,19) -0.1252 -DE/DX = 0.0 ! ! D58 D(15,16,17,12) 0.0366 -DE/DX = 0.0 ! ! D59 D(15,16,17,18) 179.6387 -DE/DX = 0.0 ! ! D60 D(19,16,17,12) -179.8263 -DE/DX = 0.0 ! ! D61 D(19,16,17,18) -0.2242 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.350087 -0.007309 -0.112829 2 6 0 0.334508 0.041892 1.278608 3 6 0 1.530000 0.101137 1.988774 4 6 0 2.743564 0.109143 1.313696 5 6 0 2.760508 0.058215 -0.083243 6 6 0 1.558785 0.002019 -0.793648 7 1 0 1.592777 -0.032207 -1.874657 8 6 0 4.015375 0.067071 -0.880326 9 8 0 5.112980 0.035714 -0.031532 10 8 0 6.331853 0.003509 -0.772436 11 6 0 6.771840 1.287388 -1.062670 12 6 0 8.062565 1.224528 -1.797645 13 6 0 8.684341 2.440618 -2.091738 14 6 0 9.890332 2.455361 -2.777246 15 6 0 10.479925 1.258130 -3.174461 16 6 0 9.861195 0.045362 -2.885646 17 6 0 8.654701 0.023215 -2.198322 18 1 0 8.172306 -0.919294 -1.979784 19 1 0 10.318161 -0.885507 -3.198343 20 1 0 11.421179 1.270385 -3.711182 21 1 0 10.370490 3.399520 -3.003489 22 1 0 8.207869 3.359803 -1.777126 23 8 0 6.180336 2.276491 -0.744557 24 8 0 4.102198 0.087328 -2.072571 25 1 0 3.671244 0.161082 1.866415 26 1 0 1.517308 0.143457 3.070977 27 1 0 -0.609967 0.036080 1.809751 28 1 0 -0.580078 -0.051456 -0.666020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392394 0.000000 3 C 2.412611 1.391778 0.000000 4 C 2.788775 2.410249 1.388715 0.000000 5 C 2.411493 2.782154 2.410238 1.397970 0.000000 6 C 1.387283 2.407216 2.784335 2.419932 1.397129 7 H 2.156140 3.395852 3.866241 3.392622 2.140312 8 C 3.745520 4.267366 3.796048 2.536337 1.486644 9 O 4.763782 4.954826 4.113838 2.725650 2.353148 10 O 6.018033 6.338485 5.540000 4.151978 3.637648 11 C 6.619468 6.962189 6.180242 4.823110 4.308240 12 C 7.989891 8.401477 7.633700 6.262292 5.693090 13 C 8.908884 9.318413 8.562029 7.233643 6.693406 14 C 10.206867 10.657793 9.907192 8.562525 7.989891 15 C 10.657793 11.146234 10.397056 9.017483 8.401477 16 C 9.907192 10.397056 9.652558 8.264334 7.633700 17 C 8.562525 9.017483 8.264334 6.876278 6.262292 18 H 8.093476 8.542370 7.804548 6.432414 5.817212 19 H 10.471587 10.980732 10.252386 8.872562 8.228765 20 H 11.711095 12.219717 11.475716 10.094498 9.467763 21 H 10.971366 11.416258 10.675031 9.361339 8.809312 22 H 8.709310 9.073911 8.330357 7.069555 6.591166 23 O 6.293380 6.577259 5.816261 4.554691 4.129566 24 O 4.234133 5.042614 4.807381 3.648721 2.399667 25 H 3.869864 3.390211 2.145575 1.081104 2.154343 26 H 3.394371 2.149865 1.083105 2.143109 3.391448 27 H 2.149395 1.083596 2.148428 3.390808 3.865749 28 H 1.083132 2.150990 3.394649 3.871907 3.392811 6 7 8 9 10 6 C 0.000000 7 H 1.082085 0.000000 8 C 2.458979 2.620598 0.000000 9 O 3.635142 3.974110 1.387865 0.000000 10 O 4.773115 4.865697 2.319859 1.426753 0.000000 11 C 5.375917 5.405862 3.020020 2.319859 1.387865 12 C 6.693406 6.591166 4.308240 3.637648 2.353148 13 C 7.642339 7.513472 5.375917 4.773115 3.635142 14 C 8.908884 8.709310 6.619468 6.018033 4.763782 15 C 9.318413 9.073911 6.962189 6.338485 4.954826 16 C 8.562029 8.330357 6.180242 5.540000 4.113838 17 C 7.233643 7.069555 4.823110 4.151978 2.725650 18 H 6.781917 6.639893 4.411553 3.750627 2.386740 19 H 9.126715 8.866374 6.782751 6.162081 4.750371 20 H 10.362798 10.083009 8.019205 7.406592 6.011859 21 H 9.699100 9.492063 7.483350 6.912968 5.728969 22 H 7.513472 7.434695 5.405862 4.865697 3.974110 23 O 5.151152 5.258604 3.096293 2.582389 2.278197 24 O 2.848135 2.520050 1.195574 2.278197 2.582389 25 H 3.400547 4.284041 2.769811 2.386740 3.750627 26 H 3.867434 4.949328 4.675357 4.750371 6.162081 27 H 3.388559 4.293205 5.350819 6.011859 7.406592 28 H 2.143335 2.486458 4.601974 5.728969 6.912968 11 12 13 14 15 11 C 0.000000 12 C 1.486644 0.000000 13 C 2.458979 1.397129 0.000000 14 C 3.745520 2.411493 1.387283 0.000000 15 C 4.267366 2.782154 2.407216 1.392394 0.000000 16 C 3.796048 2.410238 2.784335 2.412611 1.391778 17 C 2.536337 1.397970 2.419932 2.788775 2.410249 18 H 2.769811 2.154343 3.400547 3.869864 3.390211 19 H 4.675357 3.391448 3.867434 3.394371 2.149865 20 H 5.350819 3.865749 3.388559 2.149395 1.083596 21 H 4.601974 3.392811 2.143335 1.083132 2.150990 22 H 2.620598 2.140312 1.082085 2.156140 3.395852 23 O 1.195574 2.399667 2.848135 4.234133 5.042614 24 O 3.096293 4.129566 5.151152 6.293380 6.577259 25 H 4.411553 5.817212 6.781917 8.093476 8.542370 26 H 6.782751 8.228765 9.126715 10.471587 10.980732 27 H 8.019205 9.467763 10.362798 11.711095 12.219717 28 H 7.483350 8.809312 9.699100 10.971366 11.416258 16 17 18 19 20 16 C 0.000000 17 C 1.388715 0.000000 18 H 2.145575 1.081104 0.000000 19 H 1.083105 2.143109 2.467938 0.000000 20 H 2.148428 3.390808 4.283411 2.475384 0.000000 21 H 3.394649 3.871907 4.952993 4.289775 2.477498 22 H 3.866241 3.392622 4.284041 4.949328 4.293205 23 O 4.807381 3.648721 3.963177 5.756812 6.105698 24 O 5.816261 4.554691 4.193767 6.391554 7.592902 25 H 7.804548 6.432414 6.018308 8.421914 9.612577 26 H 10.252386 8.872562 8.421914 10.854407 12.056297 27 H 11.475716 10.094498 9.612577 12.056297 13.294837 28 H 10.675031 9.361339 8.892882 11.219621 12.451925 21 22 23 24 25 21 H 0.000000 22 H 2.486458 0.000000 23 O 4.890946 2.520050 0.000000 24 O 7.150434 5.258604 3.297683 0.000000 25 H 8.892882 6.639893 4.193767 3.963177 0.000000 26 H 11.219621 8.866374 6.391554 5.756812 2.467938 27 H 12.451925 10.083009 7.592902 6.105698 4.283411 28 H 11.716993 9.492063 7.150434 4.890946 4.952993 26 27 28 26 H 0.000000 27 H 2.475384 0.000000 28 H 4.289775 2.477498 0.000000 Stoichiometry C14H10O4 Framework group C2[X(C14H10O4)] Deg. of freedom 40 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.234039 5.098064 -0.829228 2 6 0 0.818513 5.512683 -0.017449 3 6 0 1.474624 4.595482 0.798216 4 6 0 1.081549 3.263595 0.808215 5 6 0 0.023904 2.846445 -0.005230 6 6 0 -0.630820 3.768740 -0.825399 7 1 0 -1.444107 3.425380 -1.451160 8 6 0 -0.454795 1.439893 -0.055941 9 8 0 0.234039 0.673893 0.874071 10 8 0 -0.234039 -0.673893 0.874071 11 6 0 0.454795 -1.439893 -0.055941 12 6 0 -0.023904 -2.846445 -0.005230 13 6 0 0.630820 -3.768740 -0.825399 14 6 0 0.234039 -5.098064 -0.829228 15 6 0 -0.818513 -5.512683 -0.017449 16 6 0 -1.474624 -4.595482 0.798216 17 6 0 -1.081549 -3.263595 0.808215 18 1 0 -1.595912 -2.551092 1.437943 19 1 0 -2.295947 -4.917638 1.426515 20 1 0 -1.128932 -6.550854 -0.022004 21 1 0 0.743686 -5.811103 -1.465633 22 1 0 1.444107 -3.425380 -1.451160 23 8 0 1.308683 -1.003009 -0.769667 24 8 0 -1.308683 1.003009 -0.769667 25 1 0 1.595912 2.551092 1.437943 26 1 0 2.295947 4.917638 1.426515 27 1 0 1.128932 6.550854 -0.022004 28 1 0 -0.743686 5.811103 -1.465633 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7131159 0.1613024 0.1589322 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.23494 -19.23487 -19.12965 -19.12965 -10.31947 Alpha occ. eigenvalues -- -10.31947 -10.20746 -10.20745 -10.19709 -10.19709 Alpha occ. eigenvalues -- -10.19608 -10.19608 -10.19470 -10.19470 -10.19209 Alpha occ. eigenvalues -- -10.19208 -10.19178 -10.19178 -1.19793 -1.08699 Alpha occ. eigenvalues -- -1.06184 -0.97361 -0.88329 -0.88021 -0.79163 Alpha occ. eigenvalues -- -0.77907 -0.77017 -0.76944 -0.69451 -0.64959 Alpha occ. eigenvalues -- -0.63349 -0.62610 -0.61069 -0.56682 -0.55935 Alpha occ. eigenvalues -- -0.55428 -0.51168 -0.50820 -0.50805 -0.47908 Alpha occ. eigenvalues -- -0.47197 -0.46809 -0.46634 -0.45509 -0.45374 Alpha occ. eigenvalues -- -0.44478 -0.44408 -0.43678 -0.41859 -0.38627 Alpha occ. eigenvalues -- -0.38541 -0.38075 -0.37995 -0.36669 -0.36619 Alpha occ. eigenvalues -- -0.33946 -0.33762 -0.30498 -0.29962 -0.27894 Alpha occ. eigenvalues -- -0.27855 -0.27631 -0.27625 Alpha virt. eigenvalues -- -0.06953 -0.06729 -0.03080 -0.03078 -0.01946 Alpha virt. eigenvalues -- -0.00180 0.00162 0.01961 0.02116 0.02281 Alpha virt. eigenvalues -- 0.03136 0.03178 0.03311 0.04337 0.04478 Alpha virt. eigenvalues -- 0.04665 0.05253 0.05529 0.05592 0.06335 Alpha virt. eigenvalues -- 0.07213 0.07829 0.07891 0.08282 0.08638 Alpha virt. eigenvalues -- 0.09417 0.10351 0.10645 0.10752 0.11952 Alpha virt. eigenvalues -- 0.13177 0.13251 0.13276 0.13625 0.13668 Alpha virt. eigenvalues -- 0.13969 0.14225 0.14368 0.14912 0.15058 Alpha virt. eigenvalues -- 0.15104 0.15601 0.16071 0.17163 0.17209 Alpha virt. eigenvalues -- 0.17487 0.17821 0.18070 0.19037 0.19063 Alpha virt. eigenvalues -- 0.19356 0.19419 0.19594 0.19813 0.20212 Alpha virt. eigenvalues -- 0.20836 0.21113 0.21335 0.21784 0.22014 Alpha virt. eigenvalues -- 0.22298 0.22993 0.23150 0.23363 0.23473 Alpha virt. eigenvalues -- 0.23526 0.24088 0.24585 0.25069 0.26023 Alpha virt. eigenvalues -- 0.26170 0.26605 0.26835 0.26957 0.27261 Alpha virt. eigenvalues -- 0.27628 0.28202 0.29025 0.29592 0.30004 Alpha virt. eigenvalues -- 0.30738 0.30910 0.31120 0.31638 0.32304 Alpha virt. eigenvalues -- 0.33063 0.33221 0.33585 0.33958 0.34025 Alpha virt. eigenvalues -- 0.34591 0.35332 0.36631 0.37081 0.37456 Alpha virt. eigenvalues -- 0.41115 0.41656 0.42926 0.44062 0.44152 Alpha virt. eigenvalues -- 0.44187 0.45713 0.45823 0.47071 0.47996 Alpha virt. eigenvalues -- 0.48015 0.48349 0.49558 0.49845 0.50171 Alpha virt. eigenvalues -- 0.50400 0.50924 0.51478 0.51625 0.52467 Alpha virt. eigenvalues -- 0.52806 0.52842 0.53461 0.54034 0.54142 Alpha virt. eigenvalues -- 0.56465 0.57322 0.57323 0.57875 0.58691 Alpha virt. eigenvalues -- 0.59110 0.59838 0.60067 0.61070 0.61796 Alpha virt. eigenvalues -- 0.62266 0.62787 0.62870 0.63219 0.63504 Alpha virt. eigenvalues -- 0.63564 0.63842 0.64435 0.64539 0.67045 Alpha virt. eigenvalues -- 0.67256 0.68175 0.68880 0.69110 0.69195 Alpha virt. eigenvalues -- 0.69240 0.69685 0.70796 0.71367 0.72590 Alpha virt. eigenvalues -- 0.72636 0.74612 0.75444 0.75544 0.76504 Alpha virt. eigenvalues -- 0.76504 0.77671 0.77841 0.78487 0.78648 Alpha virt. eigenvalues -- 0.78842 0.79474 0.79905 0.80323 0.80515 Alpha virt. eigenvalues -- 0.80934 0.81935 0.82138 0.82750 0.83125 Alpha virt. eigenvalues -- 0.83126 0.84784 0.84891 0.86522 0.87631 Alpha virt. eigenvalues -- 0.87853 0.89375 0.91010 0.91472 0.92213 Alpha virt. eigenvalues -- 0.93011 0.95885 0.96826 0.98712 0.98809 Alpha virt. eigenvalues -- 1.00759 1.01294 1.02960 1.03779 1.05106 Alpha virt. eigenvalues -- 1.05489 1.05913 1.07848 1.08534 1.11797 Alpha virt. eigenvalues -- 1.11866 1.12911 1.13695 1.14522 1.15725 Alpha virt. eigenvalues -- 1.16355 1.17281 1.17645 1.18931 1.19154 Alpha virt. eigenvalues -- 1.19453 1.20309 1.20394 1.20925 1.21316 Alpha virt. eigenvalues -- 1.24803 1.25874 1.26083 1.26185 1.26955 Alpha virt. eigenvalues -- 1.27498 1.28328 1.28866 1.29752 1.31993 Alpha virt. eigenvalues -- 1.32320 1.32587 1.32864 1.33140 1.33170 Alpha virt. eigenvalues -- 1.34270 1.34407 1.36394 1.37777 1.37958 Alpha virt. eigenvalues -- 1.38517 1.41924 1.42963 1.46401 1.46623 Alpha virt. eigenvalues -- 1.48181 1.48280 1.49864 1.50096 1.51018 Alpha virt. eigenvalues -- 1.51312 1.52347 1.54701 1.55312 1.56947 Alpha virt. eigenvalues -- 1.57026 1.59443 1.59850 1.59935 1.61161 Alpha virt. eigenvalues -- 1.62708 1.63004 1.65400 1.66620 1.66985 Alpha virt. eigenvalues -- 1.68704 1.69028 1.69893 1.70046 1.74338 Alpha virt. eigenvalues -- 1.75555 1.77052 1.77129 1.80841 1.82823 Alpha virt. eigenvalues -- 1.86180 1.87263 1.87750 1.88622 1.92472 Alpha virt. eigenvalues -- 1.95342 1.95828 1.96156 1.97656 1.99302 Alpha virt. eigenvalues -- 2.01329 2.01524 2.04697 2.09671 2.10576 Alpha virt. eigenvalues -- 2.16044 2.17549 2.20794 2.21242 2.22556 Alpha virt. eigenvalues -- 2.22634 2.32442 2.32515 2.32745 2.32962 Alpha virt. eigenvalues -- 2.36399 2.37307 2.38957 2.41670 2.51084 Alpha virt. eigenvalues -- 2.57863 2.58198 2.59484 2.62172 2.63349 Alpha virt. eigenvalues -- 2.63647 2.64561 2.65732 2.66120 2.66244 Alpha virt. eigenvalues -- 2.66684 2.69496 2.69608 2.73499 2.73685 Alpha virt. eigenvalues -- 2.74467 2.75216 2.75902 2.75969 2.76582 Alpha virt. eigenvalues -- 2.79311 2.79934 2.81005 2.82480 2.82532 Alpha virt. eigenvalues -- 2.82842 2.82893 2.83358 2.84997 2.89148 Alpha virt. eigenvalues -- 2.89386 2.89867 2.92734 2.96111 2.97355 Alpha virt. eigenvalues -- 2.97894 3.07009 3.07485 3.07708 3.08706 Alpha virt. eigenvalues -- 3.10493 3.10743 3.11372 3.12146 3.12862 Alpha virt. eigenvalues -- 3.13744 3.13790 3.14783 3.18233 3.18867 Alpha virt. eigenvalues -- 3.24419 3.25595 3.25631 3.27340 3.28018 Alpha virt. eigenvalues -- 3.28115 3.28503 3.28526 3.28981 3.29390 Alpha virt. eigenvalues -- 3.29932 3.34224 3.34497 3.35797 3.36254 Alpha virt. eigenvalues -- 3.39105 3.39251 3.40305 3.41179 3.41723 Alpha virt. eigenvalues -- 3.43793 3.44752 3.45268 3.46023 3.46129 Alpha virt. eigenvalues -- 3.48722 3.51173 3.51959 3.53998 3.54550 Alpha virt. eigenvalues -- 3.55608 3.55768 3.56202 3.56277 3.58075 Alpha virt. eigenvalues -- 3.58214 3.60071 3.60603 3.60658 3.60974 Alpha virt. eigenvalues -- 3.61356 3.62421 3.62477 3.67538 3.68171 Alpha virt. eigenvalues -- 3.70116 3.73944 3.74331 3.74864 3.75388 Alpha virt. eigenvalues -- 3.75524 3.75693 3.77227 3.79183 3.85325 Alpha virt. eigenvalues -- 3.85715 3.86374 3.87069 3.87292 3.89143 Alpha virt. eigenvalues -- 3.90190 3.90630 3.92832 3.93055 3.93529 Alpha virt. eigenvalues -- 3.94061 3.95895 3.96279 4.02807 4.03574 Alpha virt. eigenvalues -- 4.08164 4.08645 4.12251 4.13511 4.15170 Alpha virt. eigenvalues -- 4.18043 4.52228 4.52258 4.54596 4.55238 Alpha virt. eigenvalues -- 4.63557 4.63807 4.80975 4.81344 4.86007 Alpha virt. eigenvalues -- 4.87359 4.98676 5.03950 5.06612 5.07114 Alpha virt. eigenvalues -- 5.10229 5.26903 5.29149 5.29830 5.37377 Alpha virt. eigenvalues -- 5.49630 5.59270 5.93250 6.12235 6.15799 Alpha virt. eigenvalues -- 6.72230 6.78154 6.84771 6.86316 6.87599 Alpha virt. eigenvalues -- 6.88706 6.91521 6.96466 7.02512 7.06146 Alpha virt. eigenvalues -- 7.07742 7.09755 7.18990 7.20577 7.23512 Alpha virt. eigenvalues -- 7.28444 7.31731 7.39662 7.40280 7.67165 Alpha virt. eigenvalues -- 23.67083 23.69554 23.95079 23.95601 23.99637 Alpha virt. eigenvalues -- 23.99662 24.05298 24.05451 24.10909 24.12920 Alpha virt. eigenvalues -- 24.13267 24.13619 24.19009 24.20176 49.93238 Alpha virt. eigenvalues -- 49.94488 50.04952 50.07240 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.811214 0.249007 0.365170 0.203046 1.247261 -2.876852 2 C 0.249007 5.405516 0.334369 -0.074534 -0.693233 0.352832 3 C 0.365170 0.334369 7.360630 -1.220544 0.063460 -0.912318 4 C 0.203046 -0.074534 -1.220544 8.464642 0.372266 -1.546075 5 C 1.247261 -0.693233 0.063460 0.372266 11.036297 -2.416971 6 C -2.876852 0.352832 -0.912318 -1.546075 -2.416971 11.409525 7 H -0.085062 0.027315 -0.009011 0.026282 -0.081824 0.439447 8 C -1.188831 0.129051 -0.136388 -0.424952 -4.397943 2.068247 9 O 0.018301 -0.002758 0.043016 -0.014950 0.059967 -0.032525 10 O 0.008494 -0.003981 0.032521 -0.049584 0.003237 -0.024465 11 C -0.045308 0.008655 -0.014121 0.003926 -0.339617 0.067706 12 C 0.003288 -0.000573 -0.015156 -0.037053 0.206615 0.001909 13 C -0.000280 0.000351 -0.002738 -0.041062 0.001909 0.037798 14 C -0.000564 0.000100 -0.000390 -0.000846 0.003288 -0.000280 15 C 0.000100 -0.000013 0.000063 -0.000011 -0.000573 0.000351 16 C -0.000390 0.000063 0.001317 0.006329 -0.015156 -0.002738 17 C -0.000846 -0.000011 0.006329 0.051101 -0.037053 -0.041062 18 H 0.000055 -0.000006 0.000032 0.000072 -0.000573 0.000095 19 H -0.000000 -0.000000 0.000000 0.000011 0.000009 -0.000007 20 H -0.000000 0.000000 0.000000 0.000000 -0.000001 -0.000000 21 H 0.000000 -0.000000 0.000000 -0.000000 -0.000002 0.000000 22 H 0.000000 -0.000001 0.000037 0.000334 0.000169 -0.000171 23 O -0.000895 -0.000070 -0.013096 -0.071740 0.004429 0.039852 24 O 0.101893 0.001610 -0.010090 -0.007267 0.137218 -0.059840 25 H -0.008958 0.030688 -0.067111 0.474166 -0.070988 0.007946 26 H 0.022381 -0.070500 0.430550 -0.059636 0.022355 -0.008075 27 H -0.067001 0.431260 -0.064673 0.020331 -0.001233 0.017340 28 H 0.418305 -0.070826 0.019767 -0.006772 0.016152 -0.044705 7 8 9 10 11 12 1 C -0.085062 -1.188831 0.018301 0.008494 -0.045308 0.003288 2 C 0.027315 0.129051 -0.002758 -0.003981 0.008655 -0.000573 3 C -0.009011 -0.136388 0.043016 0.032521 -0.014121 -0.015156 4 C 0.026282 -0.424952 -0.014950 -0.049584 0.003926 -0.037053 5 C -0.081824 -4.397943 0.059967 0.003237 -0.339617 0.206615 6 C 0.439447 2.068247 -0.032525 -0.024465 0.067706 0.001909 7 H 0.534877 0.022569 0.000988 0.000393 0.000023 0.000169 8 C 0.022569 9.535098 0.012264 0.084304 0.274316 -0.339617 9 O 0.000988 0.012264 8.089172 -0.001481 0.084304 0.003237 10 O 0.000393 0.084304 -0.001481 8.089172 0.012264 0.059967 11 C 0.000023 0.274316 0.084304 0.012264 9.535098 -4.397943 12 C 0.000169 -0.339617 0.003237 0.059967 -4.397943 11.036297 13 C -0.000171 0.067706 -0.024465 -0.032525 2.068247 -2.416971 14 C 0.000000 -0.045308 0.008494 0.018301 -1.188831 1.247261 15 C -0.000001 0.008655 -0.003981 -0.002758 0.129051 -0.693233 16 C 0.000037 -0.014121 0.032521 0.043016 -0.136388 0.063460 17 C 0.000334 0.003926 -0.049584 -0.014950 -0.424952 0.372266 18 H 0.000000 0.003549 -0.006846 0.006385 -0.026911 -0.070988 19 H 0.000000 0.000061 -0.000026 -0.000003 0.001537 0.022355 20 H -0.000000 -0.000005 0.000004 0.000024 0.001290 -0.001233 21 H -0.000000 0.000030 -0.000005 0.000035 0.006789 0.016152 22 H 0.000000 0.000023 0.000393 0.000988 0.022569 -0.081824 23 O -0.000025 0.035644 -0.011019 -0.075127 0.190434 0.137218 24 O 0.006261 0.190434 -0.075127 -0.011019 0.035644 0.004429 25 H -0.000336 -0.026911 0.006385 -0.006846 0.003549 -0.000573 26 H 0.000093 0.001537 -0.000003 -0.000026 0.000061 0.000009 27 H -0.000336 0.001290 0.000024 0.000004 -0.000005 -0.000001 28 H -0.005252 0.006789 0.000035 -0.000005 0.000030 -0.000002 13 14 15 16 17 18 1 C -0.000280 -0.000564 0.000100 -0.000390 -0.000846 0.000055 2 C 0.000351 0.000100 -0.000013 0.000063 -0.000011 -0.000006 3 C -0.002738 -0.000390 0.000063 0.001317 0.006329 0.000032 4 C -0.041062 -0.000846 -0.000011 0.006329 0.051101 0.000072 5 C 0.001909 0.003288 -0.000573 -0.015156 -0.037053 -0.000573 6 C 0.037798 -0.000280 0.000351 -0.002738 -0.041062 0.000095 7 H -0.000171 0.000000 -0.000001 0.000037 0.000334 0.000000 8 C 0.067706 -0.045308 0.008655 -0.014121 0.003926 0.003549 9 O -0.024465 0.008494 -0.003981 0.032521 -0.049584 -0.006846 10 O -0.032525 0.018301 -0.002758 0.043016 -0.014950 0.006385 11 C 2.068247 -1.188831 0.129051 -0.136388 -0.424952 -0.026911 12 C -2.416971 1.247261 -0.693233 0.063460 0.372266 -0.070988 13 C 11.409525 -2.876852 0.352832 -0.912318 -1.546075 0.007946 14 C -2.876852 7.811214 0.249007 0.365170 0.203046 -0.008958 15 C 0.352832 0.249007 5.405516 0.334369 -0.074534 0.030688 16 C -0.912318 0.365170 0.334369 7.360630 -1.220544 -0.067111 17 C -1.546075 0.203046 -0.074534 -1.220544 8.464642 0.474166 18 H 0.007946 -0.008958 0.030688 -0.067111 0.474166 0.550412 19 H -0.008075 0.022381 -0.070500 0.430550 -0.059636 -0.005401 20 H 0.017340 -0.067001 0.431260 -0.064673 0.020331 -0.000380 21 H -0.044705 0.418305 -0.070826 0.019767 -0.006772 0.000090 22 H 0.439447 -0.085062 0.027315 -0.009011 0.026282 -0.000336 23 O -0.059840 0.101893 0.001610 -0.010090 -0.007267 0.000002 24 O 0.039852 -0.000895 -0.000070 -0.013096 -0.071740 -0.000146 25 H 0.000095 0.000055 -0.000006 0.000032 0.000072 -0.000001 26 H -0.000007 -0.000000 -0.000000 0.000000 0.000011 -0.000000 27 H -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 19 20 21 22 23 24 1 C -0.000000 -0.000000 0.000000 0.000000 -0.000895 0.101893 2 C -0.000000 0.000000 -0.000000 -0.000001 -0.000070 0.001610 3 C 0.000000 0.000000 0.000000 0.000037 -0.013096 -0.010090 4 C 0.000011 0.000000 -0.000000 0.000334 -0.071740 -0.007267 5 C 0.000009 -0.000001 -0.000002 0.000169 0.004429 0.137218 6 C -0.000007 -0.000000 0.000000 -0.000171 0.039852 -0.059840 7 H 0.000000 -0.000000 -0.000000 0.000000 -0.000025 0.006261 8 C 0.000061 -0.000005 0.000030 0.000023 0.035644 0.190434 9 O -0.000026 0.000004 -0.000005 0.000393 -0.011019 -0.075127 10 O -0.000003 0.000024 0.000035 0.000988 -0.075127 -0.011019 11 C 0.001537 0.001290 0.006789 0.022569 0.190434 0.035644 12 C 0.022355 -0.001233 0.016152 -0.081824 0.137218 0.004429 13 C -0.008075 0.017340 -0.044705 0.439447 -0.059840 0.039852 14 C 0.022381 -0.067001 0.418305 -0.085062 0.101893 -0.000895 15 C -0.070500 0.431260 -0.070826 0.027315 0.001610 -0.000070 16 C 0.430550 -0.064673 0.019767 -0.009011 -0.010090 -0.013096 17 C -0.059636 0.020331 -0.006772 0.026282 -0.007267 -0.071740 18 H -0.005401 -0.000380 0.000090 -0.000336 0.000002 -0.000146 19 H 0.580536 -0.005597 -0.000376 0.000093 0.000005 -0.000001 20 H -0.005597 0.581882 -0.005609 -0.000336 0.000001 -0.000000 21 H -0.000376 -0.005609 0.579602 -0.005252 0.000031 -0.000000 22 H 0.000093 -0.000336 -0.005252 0.534877 0.006261 -0.000025 23 O 0.000005 0.000001 0.000031 0.006261 8.151837 0.003893 24 O -0.000001 -0.000000 -0.000000 -0.000025 0.003893 8.151837 25 H -0.000000 0.000000 -0.000000 0.000000 -0.000146 0.000002 26 H 0.000000 0.000000 -0.000000 0.000000 -0.000001 0.000005 27 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000001 28 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000031 25 26 27 28 1 C -0.008958 0.022381 -0.067001 0.418305 2 C 0.030688 -0.070500 0.431260 -0.070826 3 C -0.067111 0.430550 -0.064673 0.019767 4 C 0.474166 -0.059636 0.020331 -0.006772 5 C -0.070988 0.022355 -0.001233 0.016152 6 C 0.007946 -0.008075 0.017340 -0.044705 7 H -0.000336 0.000093 -0.000336 -0.005252 8 C -0.026911 0.001537 0.001290 0.006789 9 O 0.006385 -0.000003 0.000024 0.000035 10 O -0.006846 -0.000026 0.000004 -0.000005 11 C 0.003549 0.000061 -0.000005 0.000030 12 C -0.000573 0.000009 -0.000001 -0.000002 13 C 0.000095 -0.000007 -0.000000 0.000000 14 C 0.000055 -0.000000 -0.000000 0.000000 15 C -0.000006 -0.000000 0.000000 -0.000000 16 C 0.000032 0.000000 0.000000 0.000000 17 C 0.000072 0.000011 0.000000 -0.000000 18 H -0.000001 -0.000000 0.000000 -0.000000 19 H -0.000000 0.000000 0.000000 -0.000000 20 H 0.000000 0.000000 -0.000000 0.000000 21 H -0.000000 -0.000000 0.000000 0.000000 22 H 0.000000 0.000000 -0.000000 -0.000000 23 O -0.000146 -0.000001 -0.000000 -0.000000 24 O 0.000002 0.000005 0.000001 0.000031 25 H 0.550412 -0.005401 -0.000380 0.000090 26 H -0.005401 0.580536 -0.005597 -0.000376 27 H -0.000380 -0.005597 0.581882 -0.005609 28 H 0.000090 -0.000376 -0.005609 0.579602 Mulliken charges: 1 1 C -0.173528 2 C -0.054311 3 C -0.191627 4 C -0.067480 5 C 0.880534 6 C -0.476966 7 H 0.123229 8 C 0.128582 9 O -0.136337 10 O -0.136337 11 C 0.128582 12 C 0.880534 13 C -0.476966 14 C -0.173528 15 C -0.054311 16 C -0.191627 17 C -0.067480 18 H 0.114165 19 H 0.092084 20 H 0.092702 21 H 0.092745 22 H 0.123229 23 O -0.423791 24 O -0.423791 25 H 0.114165 26 H 0.092084 27 H 0.092702 28 H 0.092745 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.080783 2 C 0.038392 3 C -0.099543 4 C 0.046685 5 C 0.880534 6 C -0.353738 8 C 0.128582 9 O -0.136337 10 O -0.136337 11 C 0.128582 12 C 0.880534 13 C -0.353738 14 C -0.080783 15 C 0.038392 16 C -0.099543 17 C 0.046685 23 O -0.423791 24 O -0.423791 Electronic spatial extent (au): = 6595.8011 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.2280 Tot= 1.2280 Quadrupole moment (field-independent basis, Debye-Ang): XX= -103.4542 YY= -66.3938 ZZ= -103.4193 XY= 6.1980 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.3651 YY= 24.6952 ZZ= -12.3302 XY= 6.1980 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.3321 XYY= 0.0000 XXY= -0.0000 XXZ= 13.6826 XZZ= 0.0000 YZZ= -0.0000 YYZ= -21.6202 XYZ= 29.4521 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -621.6505 YYYY= -6859.5547 ZZZZ= -443.3288 XXXY= -326.1702 XXXZ= 0.0000 YYYX= -146.2109 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -1402.6445 XXZZ= -159.6951 YYZZ= -1435.0211 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -121.2507 N-N= 1.177359765126D+03 E-N=-4.317859230327D+03 KE= 8.373947006956D+02 Symmetry A KE= 4.205200261436D+02 Symmetry B KE= 4.168746745520D+02 B after Tr= 0.002087 0.019735 0.023878 Rot= 0.999999 0.000532 -0.001063 0.000921 Ang= 0.17 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 C,5,B7,6,A6,1,D5,0 O,8,B8,5,A7,6,D6,0 O,9,B9,8,A8,5,D7,0 C,10,B10,9,A9,8,D8,0 C,11,B11,10,A10,9,D9,0 C,12,B12,11,A11,10,D10,0 C,13,B13,12,A12,11,D11,0 C,14,B14,13,A13,12,D12,0 C,15,B15,14,A14,13,D13,0 C,16,B16,15,A15,14,D14,0 H,17,B17,16,A16,15,D15,0 H,16,B18,15,A17,14,D16,0 H,15,B19,14,A18,13,D17,0 H,14,B20,13,A19,12,D18,0 H,13,B21,12,A20,17,D19,0 O,11,B22,12,A21,13,D20,0 O,8,B23,5,A22,6,D21,0 H,4,B24,5,A23,6,D22,0 H,3,B25,4,A24,5,D23,0 H,2,B26,1,A25,6,D24,0 H,1,B27,2,A26,3,D25,0 Variables: B1=1.39239361 B2=1.39177825 B3=1.3887154 B4=1.39797048 B5=1.38728282 B6=1.08208526 B7=1.48664416 B8=1.38786531 B9=1.42675335 B10=1.38786531 B11=1.48664416 B12=1.39712862 B13=1.38728282 B14=1.39239361 B15=1.39177825 B16=1.3887154 B17=1.08110449 B18=1.08310468 B19=1.08359588 B20=1.08313227 B21=1.08208526 B22=1.19557377 B23=1.19557377 B24=1.08110449 B25=1.08310468 B26=1.08359588 B27=1.08313227 A1=120.11923046 A2=120.18744128 A3=119.74494823 A4=119.99538349 A5=121.15973311 A6=116.97821191 A7=109.84746709 A8=111.01106549 A9=111.01106549 A10=109.84746709 A11=116.97821191 A12=120.00961689 A13=119.99538349 A14=120.11923046 A15=120.18744128 A16=120.10640089 A17=120.09473328 A18=119.95978892 A19=119.85797141 A20=118.83059262 A21=126.58884956 A22=126.58884956 A23=120.14745043 A24=119.71768316 A25=119.95978892 A26=120.14658553 D1=-0.11099423 D2=0.03663055 D3=0.03160075 D4=-179.79044316 D5=-179.90391589 D6=-176.08736621 D7=178.28116399 D8=88.24875937 D9=178.28116399 D10=-176.08736621 D11=-179.90391589 D12=0.12138577 D13=0.03160075 D14=-0.11099423 D15=179.63867311 D16=179.75140859 D17=179.90814005 D18=-179.967266 D19=179.71849657 D20=3.36876236 D21=3.36876236 D22=-179.48576035 D23=-179.82629211 D24=179.90814005 D25=-179.87948926 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C14H10O4\BESSELMAN\09-M ar-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C14H10O4 benzoyl peroxide\\0,1\C,0.350086677,-0.0073091335,-0.1128287776\C,0.3 345081369,0.0418924032,1.2786080669\C,1.5300001635,0.1011367418,1.9887 739716\C,2.7435636798,0.1091433944,1.3136962449\C,2.7605076576,0.05821 48795,-0.0832434961\C,1.5587853361,0.0020191807,-0.7936475238\H,1.5927 769668,-0.0322066922,-1.8746570883\C,4.0153751203,0.0670706285,-0.8803 257225\O,5.1129801348,0.0357142231,-0.0315323918\O,6.3318525028,0.0035 090808,-0.7724359633\C,6.7718397653,1.2873881702,-1.0626700114\C,8.062 5649711,1.2245284334,-1.7976448036\C,8.6843405922,2.4406175249,-2.0917 379447\C,9.8903319136,2.4553605144,-2.7772459373\C,10.4799248852,1.258 1301229,-3.1744606047\C,9.8611945551,0.0453623993,-2.8856459292\C,8.65 4701356,0.0232151125,-2.1983220538\H,8.1723063998,-0.9192939147,-1.979 7843042\H,10.3181606839,-0.8855071757,-3.1983431314\H,11.4211792855,1. 2703849632,-3.7111821329\H,10.3704896005,3.3995204964,-3.0034892519\H, 8.2078689277,3.3598034593,-1.7771262938\O,6.1803364579,2.2764910768,-0 .7445569446\O,4.1021981553,0.0873282597,-2.0725706783\H,3.6712440276,0 .1610816447,1.866415431\H,1.5173084855,0.1434574214,3.0709771088\H,-0. 6099673267,0.0360796894,1.8097505498\H,-0.5800778036,-0.0514555343,-0. 6660201075\\Version=ES64L-G16RevC.01\State=1-A\HF=-840.597771\RMSD=8.6 90e-09\RMSF=2.607e-06\Dipole=0.1708101,-0.3416202,0.2958518\Quadrupole =14.0602994,-9.2685891,-4.7917104,2.4238589,-10.6115607,-1.5165116\PG= C02 [X(C14H10O4)]\\@ The archive entry for this job was punched. IN THE UNIVERSE THE DIFFICULT THINGS ARE DONE AS IF THEY WERE EASY. -- LAO-TSU Job cpu time: 0 days 2 hours 23 minutes 40.9 seconds. Elapsed time: 0 days 2 hours 24 minutes 13.1 seconds. File lengths (MBytes): RWF= 183 Int= 0 D2E= 0 Chk= 22 Scr= 1 Normal termination of Gaussian 16 at Sat Mar 9 11:55:25 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/122252/Gau-1316995.chk" ------------------------- C14H10O4 benzoyl peroxide ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.350086677,-0.0073091335,-0.1128287776 C,0,0.3345081369,0.0418924032,1.2786080669 C,0,1.5300001635,0.1011367418,1.9887739716 C,0,2.7435636798,0.1091433944,1.3136962449 C,0,2.7605076576,0.0582148795,-0.0832434961 C,0,1.5587853361,0.0020191807,-0.7936475238 H,0,1.5927769668,-0.0322066922,-1.8746570883 C,0,4.0153751203,0.0670706285,-0.8803257225 O,0,5.1129801348,0.0357142231,-0.0315323918 O,0,6.3318525028,0.0035090808,-0.7724359633 C,0,6.7718397653,1.2873881702,-1.0626700114 C,0,8.0625649711,1.2245284334,-1.7976448036 C,0,8.6843405922,2.4406175249,-2.0917379447 C,0,9.8903319136,2.4553605144,-2.7772459373 C,0,10.4799248852,1.2581301229,-3.1744606047 C,0,9.8611945551,0.0453623993,-2.8856459292 C,0,8.654701356,0.0232151125,-2.1983220538 H,0,8.1723063998,-0.9192939147,-1.9797843042 H,0,10.3181606839,-0.8855071757,-3.1983431314 H,0,11.4211792855,1.2703849632,-3.7111821329 H,0,10.3704896005,3.3995204964,-3.0034892519 H,0,8.2078689277,3.3598034593,-1.7771262938 O,0,6.1803364579,2.2764910768,-0.7445569446 O,0,4.1021981553,0.0873282597,-2.0725706783 H,0,3.6712440276,0.1610816447,1.866415431 H,0,1.5173084855,0.1434574214,3.0709771088 H,0,-0.6099673267,0.0360796894,1.8097505498 H,0,-0.5800778036,-0.0514555343,-0.6660201075 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3924 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3873 calculate D2E/DX2 analytically ! ! R3 R(1,28) 1.0831 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3918 calculate D2E/DX2 analytically ! ! R5 R(2,27) 1.0836 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3887 calculate D2E/DX2 analytically ! ! R7 R(3,26) 1.0831 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.398 calculate D2E/DX2 analytically ! ! R9 R(4,25) 1.0811 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3971 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.4866 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0821 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.3879 calculate D2E/DX2 analytically ! ! R14 R(8,24) 1.1956 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.4268 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.3879 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.4866 calculate D2E/DX2 analytically ! ! R18 R(11,23) 1.1956 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.3971 calculate D2E/DX2 analytically ! ! R20 R(12,17) 1.398 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.3873 calculate D2E/DX2 analytically ! ! R22 R(13,22) 1.0821 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.3924 calculate D2E/DX2 analytically ! ! R24 R(14,21) 1.0831 calculate D2E/DX2 analytically ! ! R25 R(15,16) 1.3918 calculate D2E/DX2 analytically ! ! R26 R(15,20) 1.0836 calculate D2E/DX2 analytically ! ! R27 R(16,17) 1.3887 calculate D2E/DX2 analytically ! ! R28 R(16,19) 1.0831 calculate D2E/DX2 analytically ! ! R29 R(17,18) 1.0811 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9954 calculate D2E/DX2 analytically ! ! A2 A(2,1,28) 120.1466 calculate D2E/DX2 analytically ! ! A3 A(6,1,28) 119.858 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.1192 calculate D2E/DX2 analytically ! ! A5 A(1,2,27) 119.9598 calculate D2E/DX2 analytically ! ! A6 A(3,2,27) 119.9209 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.1874 calculate D2E/DX2 analytically ! ! A8 A(2,3,26) 120.0947 calculate D2E/DX2 analytically ! ! A9 A(4,3,26) 119.7177 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.7449 calculate D2E/DX2 analytically ! ! A11 A(3,4,25) 120.1064 calculate D2E/DX2 analytically ! ! A12 A(5,4,25) 120.1475 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.9431 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 123.078 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 116.9782 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.0096 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 121.1597 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 118.8306 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 109.8475 calculate D2E/DX2 analytically ! ! A20 A(5,8,24) 126.5888 calculate D2E/DX2 analytically ! ! A21 A(9,8,24) 123.5613 calculate D2E/DX2 analytically ! ! A22 A(8,9,10) 111.0111 calculate D2E/DX2 analytically ! ! A23 A(9,10,11) 111.0111 calculate D2E/DX2 analytically ! ! A24 A(10,11,12) 109.8475 calculate D2E/DX2 analytically ! ! A25 A(10,11,23) 123.5613 calculate D2E/DX2 analytically ! ! A26 A(12,11,23) 126.5888 calculate D2E/DX2 analytically ! ! A27 A(11,12,13) 116.9782 calculate D2E/DX2 analytically ! ! A28 A(11,12,17) 123.078 calculate D2E/DX2 analytically ! ! A29 A(13,12,17) 119.9431 calculate D2E/DX2 analytically ! ! A30 A(12,13,14) 120.0096 calculate D2E/DX2 analytically ! ! A31 A(12,13,22) 118.8306 calculate D2E/DX2 analytically ! ! A32 A(14,13,22) 121.1597 calculate D2E/DX2 analytically ! ! A33 A(13,14,15) 119.9954 calculate D2E/DX2 analytically ! ! A34 A(13,14,21) 119.858 calculate D2E/DX2 analytically ! ! A35 A(15,14,21) 120.1466 calculate D2E/DX2 analytically ! ! A36 A(14,15,16) 120.1192 calculate D2E/DX2 analytically ! ! A37 A(14,15,20) 119.9598 calculate D2E/DX2 analytically ! ! A38 A(16,15,20) 119.9209 calculate D2E/DX2 analytically ! ! A39 A(15,16,17) 120.1874 calculate D2E/DX2 analytically ! ! A40 A(15,16,19) 120.0947 calculate D2E/DX2 analytically ! ! A41 A(17,16,19) 119.7177 calculate D2E/DX2 analytically ! ! A42 A(12,17,16) 119.7449 calculate D2E/DX2 analytically ! ! A43 A(12,17,18) 120.1475 calculate D2E/DX2 analytically ! ! A44 A(16,17,18) 120.1064 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0316 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,27) 179.9081 calculate D2E/DX2 analytically ! ! D3 D(28,1,2,3) -179.8795 calculate D2E/DX2 analytically ! ! D4 D(28,1,2,27) -0.0029 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1214 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) -179.7904 calculate D2E/DX2 analytically ! ! D7 D(28,1,6,5) -179.9673 calculate D2E/DX2 analytically ! ! D8 D(28,1,6,7) 0.1209 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.111 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,26) 179.7514 calculate D2E/DX2 analytically ! ! D11 D(27,2,3,4) -179.9876 calculate D2E/DX2 analytically ! ! D12 D(27,2,3,26) -0.1252 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0366 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,25) 179.6387 calculate D2E/DX2 analytically ! ! D15 D(26,3,4,5) -179.8263 calculate D2E/DX2 analytically ! ! D16 D(26,3,4,25) -0.2242 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.1161 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) 179.8061 calculate D2E/DX2 analytically ! ! D19 D(25,4,5,6) -179.4858 calculate D2E/DX2 analytically ! ! D20 D(25,4,5,8) 0.2043 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) -0.1954 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) 179.7185 calculate D2E/DX2 analytically ! ! D23 D(8,5,6,1) -179.9039 calculate D2E/DX2 analytically ! ! D24 D(8,5,6,7) 0.01 calculate D2E/DX2 analytically ! ! D25 D(4,5,8,9) 4.214 calculate D2E/DX2 analytically ! ! D26 D(4,5,8,24) -176.3298 calculate D2E/DX2 analytically ! ! D27 D(6,5,8,9) -176.0874 calculate D2E/DX2 analytically ! ! D28 D(6,5,8,24) 3.3688 calculate D2E/DX2 analytically ! ! D29 D(5,8,9,10) 178.2812 calculate D2E/DX2 analytically ! ! D30 D(24,8,9,10) -1.1948 calculate D2E/DX2 analytically ! ! D31 D(8,9,10,11) 88.2488 calculate D2E/DX2 analytically ! ! D32 D(9,10,11,12) 178.2812 calculate D2E/DX2 analytically ! ! D33 D(9,10,11,23) -1.1948 calculate D2E/DX2 analytically ! ! D34 D(10,11,12,13) -176.0874 calculate D2E/DX2 analytically ! ! D35 D(10,11,12,17) 4.214 calculate D2E/DX2 analytically ! ! D36 D(23,11,12,13) 3.3688 calculate D2E/DX2 analytically ! ! D37 D(23,11,12,17) -176.3298 calculate D2E/DX2 analytically ! ! D38 D(11,12,13,14) -179.9039 calculate D2E/DX2 analytically ! ! D39 D(11,12,13,22) 0.01 calculate D2E/DX2 analytically ! ! D40 D(17,12,13,14) -0.1954 calculate D2E/DX2 analytically ! ! D41 D(17,12,13,22) 179.7185 calculate D2E/DX2 analytically ! ! D42 D(11,12,17,16) 179.8061 calculate D2E/DX2 analytically ! ! D43 D(11,12,17,18) 0.2043 calculate D2E/DX2 analytically ! ! D44 D(13,12,17,16) 0.1161 calculate D2E/DX2 analytically ! ! D45 D(13,12,17,18) -179.4858 calculate D2E/DX2 analytically ! ! D46 D(12,13,14,15) 0.1214 calculate D2E/DX2 analytically ! ! D47 D(12,13,14,21) -179.9673 calculate D2E/DX2 analytically ! ! D48 D(22,13,14,15) -179.7904 calculate D2E/DX2 analytically ! ! D49 D(22,13,14,21) 0.1209 calculate D2E/DX2 analytically ! ! D50 D(13,14,15,16) 0.0316 calculate D2E/DX2 analytically ! ! D51 D(13,14,15,20) 179.9081 calculate D2E/DX2 analytically ! ! D52 D(21,14,15,16) -179.8795 calculate D2E/DX2 analytically ! ! D53 D(21,14,15,20) -0.0029 calculate D2E/DX2 analytically ! ! D54 D(14,15,16,17) -0.111 calculate D2E/DX2 analytically ! ! D55 D(14,15,16,19) 179.7514 calculate D2E/DX2 analytically ! ! D56 D(20,15,16,17) -179.9876 calculate D2E/DX2 analytically ! ! D57 D(20,15,16,19) -0.1252 calculate D2E/DX2 analytically ! ! D58 D(15,16,17,12) 0.0366 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,18) 179.6387 calculate D2E/DX2 analytically ! ! D60 D(19,16,17,12) -179.8263 calculate D2E/DX2 analytically ! ! D61 D(19,16,17,18) -0.2242 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 0.350087 -0.007309 -0.112829 2 6 0 0.334508 0.041892 1.278608 3 6 0 1.530000 0.101137 1.988774 4 6 0 2.743564 0.109143 1.313696 5 6 0 2.760508 0.058215 -0.083243 6 6 0 1.558785 0.002019 -0.793648 7 1 0 1.592777 -0.032207 -1.874657 8 6 0 4.015375 0.067071 -0.880326 9 8 0 5.112980 0.035714 -0.031532 10 8 0 6.331853 0.003509 -0.772436 11 6 0 6.771840 1.287388 -1.062670 12 6 0 8.062565 1.224528 -1.797645 13 6 0 8.684341 2.440618 -2.091738 14 6 0 9.890332 2.455361 -2.777246 15 6 0 10.479925 1.258130 -3.174461 16 6 0 9.861195 0.045362 -2.885646 17 6 0 8.654701 0.023215 -2.198322 18 1 0 8.172306 -0.919294 -1.979784 19 1 0 10.318161 -0.885507 -3.198343 20 1 0 11.421179 1.270385 -3.711182 21 1 0 10.370490 3.399520 -3.003489 22 1 0 8.207869 3.359803 -1.777126 23 8 0 6.180336 2.276491 -0.744557 24 8 0 4.102198 0.087328 -2.072571 25 1 0 3.671244 0.161082 1.866415 26 1 0 1.517308 0.143457 3.070977 27 1 0 -0.609967 0.036080 1.809751 28 1 0 -0.580078 -0.051456 -0.666020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392394 0.000000 3 C 2.412611 1.391778 0.000000 4 C 2.788775 2.410249 1.388715 0.000000 5 C 2.411493 2.782154 2.410238 1.397970 0.000000 6 C 1.387283 2.407216 2.784335 2.419932 1.397129 7 H 2.156140 3.395852 3.866241 3.392622 2.140312 8 C 3.745520 4.267366 3.796048 2.536337 1.486644 9 O 4.763782 4.954826 4.113838 2.725650 2.353148 10 O 6.018033 6.338485 5.540000 4.151978 3.637648 11 C 6.619468 6.962189 6.180242 4.823110 4.308240 12 C 7.989891 8.401477 7.633700 6.262292 5.693090 13 C 8.908884 9.318413 8.562029 7.233643 6.693406 14 C 10.206867 10.657793 9.907192 8.562525 7.989891 15 C 10.657793 11.146234 10.397056 9.017483 8.401477 16 C 9.907192 10.397056 9.652558 8.264334 7.633700 17 C 8.562525 9.017483 8.264334 6.876278 6.262292 18 H 8.093476 8.542370 7.804548 6.432414 5.817212 19 H 10.471587 10.980732 10.252386 8.872562 8.228765 20 H 11.711095 12.219717 11.475716 10.094498 9.467763 21 H 10.971366 11.416258 10.675031 9.361339 8.809312 22 H 8.709310 9.073911 8.330357 7.069555 6.591166 23 O 6.293380 6.577259 5.816261 4.554691 4.129566 24 O 4.234133 5.042614 4.807381 3.648721 2.399667 25 H 3.869864 3.390211 2.145575 1.081104 2.154343 26 H 3.394371 2.149865 1.083105 2.143109 3.391448 27 H 2.149395 1.083596 2.148428 3.390808 3.865749 28 H 1.083132 2.150990 3.394649 3.871907 3.392811 6 7 8 9 10 6 C 0.000000 7 H 1.082085 0.000000 8 C 2.458979 2.620598 0.000000 9 O 3.635142 3.974110 1.387865 0.000000 10 O 4.773115 4.865697 2.319859 1.426753 0.000000 11 C 5.375917 5.405862 3.020020 2.319859 1.387865 12 C 6.693406 6.591166 4.308240 3.637648 2.353148 13 C 7.642339 7.513472 5.375917 4.773115 3.635142 14 C 8.908884 8.709310 6.619468 6.018033 4.763782 15 C 9.318413 9.073911 6.962189 6.338485 4.954826 16 C 8.562029 8.330357 6.180242 5.540000 4.113838 17 C 7.233643 7.069555 4.823110 4.151978 2.725650 18 H 6.781917 6.639893 4.411553 3.750627 2.386740 19 H 9.126715 8.866374 6.782751 6.162081 4.750371 20 H 10.362798 10.083009 8.019205 7.406592 6.011859 21 H 9.699100 9.492063 7.483350 6.912968 5.728969 22 H 7.513472 7.434695 5.405862 4.865697 3.974110 23 O 5.151152 5.258604 3.096293 2.582389 2.278197 24 O 2.848135 2.520050 1.195574 2.278197 2.582389 25 H 3.400547 4.284041 2.769811 2.386740 3.750627 26 H 3.867434 4.949328 4.675357 4.750371 6.162081 27 H 3.388559 4.293205 5.350819 6.011859 7.406592 28 H 2.143335 2.486458 4.601974 5.728969 6.912968 11 12 13 14 15 11 C 0.000000 12 C 1.486644 0.000000 13 C 2.458979 1.397129 0.000000 14 C 3.745520 2.411493 1.387283 0.000000 15 C 4.267366 2.782154 2.407216 1.392394 0.000000 16 C 3.796048 2.410238 2.784335 2.412611 1.391778 17 C 2.536337 1.397970 2.419932 2.788775 2.410249 18 H 2.769811 2.154343 3.400547 3.869864 3.390211 19 H 4.675357 3.391448 3.867434 3.394371 2.149865 20 H 5.350819 3.865749 3.388559 2.149395 1.083596 21 H 4.601974 3.392811 2.143335 1.083132 2.150990 22 H 2.620598 2.140312 1.082085 2.156140 3.395852 23 O 1.195574 2.399667 2.848135 4.234133 5.042614 24 O 3.096293 4.129566 5.151152 6.293380 6.577259 25 H 4.411553 5.817212 6.781917 8.093476 8.542370 26 H 6.782751 8.228765 9.126715 10.471587 10.980732 27 H 8.019205 9.467763 10.362798 11.711095 12.219717 28 H 7.483350 8.809312 9.699100 10.971366 11.416258 16 17 18 19 20 16 C 0.000000 17 C 1.388715 0.000000 18 H 2.145575 1.081104 0.000000 19 H 1.083105 2.143109 2.467938 0.000000 20 H 2.148428 3.390808 4.283411 2.475384 0.000000 21 H 3.394649 3.871907 4.952993 4.289775 2.477498 22 H 3.866241 3.392622 4.284041 4.949328 4.293205 23 O 4.807381 3.648721 3.963177 5.756812 6.105698 24 O 5.816261 4.554691 4.193767 6.391554 7.592902 25 H 7.804548 6.432414 6.018308 8.421914 9.612577 26 H 10.252386 8.872562 8.421914 10.854407 12.056297 27 H 11.475716 10.094498 9.612577 12.056297 13.294837 28 H 10.675031 9.361339 8.892882 11.219621 12.451925 21 22 23 24 25 21 H 0.000000 22 H 2.486458 0.000000 23 O 4.890946 2.520050 0.000000 24 O 7.150434 5.258604 3.297683 0.000000 25 H 8.892882 6.639893 4.193767 3.963177 0.000000 26 H 11.219621 8.866374 6.391554 5.756812 2.467938 27 H 12.451925 10.083009 7.592902 6.105698 4.283411 28 H 11.716993 9.492063 7.150434 4.890946 4.952993 26 27 28 26 H 0.000000 27 H 2.475384 0.000000 28 H 4.289775 2.477498 0.000000 Stoichiometry C14H10O4 Framework group C2[X(C14H10O4)] Deg. of freedom 40 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.234039 5.098064 -0.829228 2 6 0 0.818513 5.512683 -0.017449 3 6 0 1.474624 4.595482 0.798216 4 6 0 1.081549 3.263595 0.808215 5 6 0 0.023904 2.846445 -0.005230 6 6 0 -0.630820 3.768740 -0.825399 7 1 0 -1.444107 3.425380 -1.451160 8 6 0 -0.454795 1.439893 -0.055941 9 8 0 0.234039 0.673893 0.874071 10 8 0 -0.234039 -0.673893 0.874071 11 6 0 0.454795 -1.439893 -0.055941 12 6 0 -0.023904 -2.846445 -0.005230 13 6 0 0.630820 -3.768740 -0.825399 14 6 0 0.234039 -5.098064 -0.829228 15 6 0 -0.818513 -5.512683 -0.017449 16 6 0 -1.474624 -4.595482 0.798216 17 6 0 -1.081549 -3.263595 0.808215 18 1 0 -1.595912 -2.551092 1.437943 19 1 0 -2.295947 -4.917638 1.426515 20 1 0 -1.128932 -6.550854 -0.022004 21 1 0 0.743686 -5.811103 -1.465633 22 1 0 1.444107 -3.425380 -1.451160 23 8 0 1.308683 -1.003009 -0.769667 24 8 0 -1.308683 1.003009 -0.769667 25 1 0 1.595912 2.551092 1.437943 26 1 0 2.295947 4.917638 1.426515 27 1 0 1.128932 6.550854 -0.022004 28 1 0 -0.743686 5.811103 -1.465633 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7131159 0.1613024 0.1589322 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 291 symmetry adapted cartesian basis functions of A symmetry. There are 291 symmetry adapted cartesian basis functions of B symmetry. There are 273 symmetry adapted basis functions of A symmetry. There are 273 symmetry adapted basis functions of B symmetry. 546 basis functions, 836 primitive gaussians, 582 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1177.3597651264 Hartrees. NAtoms= 28 NActive= 28 NUniq= 14 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 546 RedAO= T EigKep= 1.73D-06 NBF= 273 273 NBsUse= 546 1.00D-06 EigRej= -1.00D+00 NBFU= 273 273 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122252/Gau-1316995.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) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) 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) = -840.597770963 A.U. after 1 cycles NFock= 1 Conv=0.63D-08 -V/T= 2.0038 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 546 NBasis= 546 NAE= 63 NBE= 63 NFC= 0 NFV= 0 NROrb= 546 NOA= 63 NOB= 63 NVA= 483 NVB= 483 **** Warning!!: The largest alpha MO coefficient is 0.15012781D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 29 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=1111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 45. 45 vectors produced by pass 0 Test12= 6.76D-14 2.22D-09 XBig12= 2.71D+02 7.12D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 6.76D-14 2.22D-09 XBig12= 8.42D+01 1.78D+00. 45 vectors produced by pass 2 Test12= 6.76D-14 2.22D-09 XBig12= 3.52D+00 2.25D-01. 45 vectors produced by pass 3 Test12= 6.76D-14 2.22D-09 XBig12= 9.87D-02 4.07D-02. 45 vectors produced by pass 4 Test12= 6.76D-14 2.22D-09 XBig12= 1.62D-03 3.58D-03. 45 vectors produced by pass 5 Test12= 6.76D-14 2.22D-09 XBig12= 9.20D-06 2.53D-04. 43 vectors produced by pass 6 Test12= 6.76D-14 2.22D-09 XBig12= 2.99D-08 1.38D-05. 9 vectors produced by pass 7 Test12= 6.76D-14 2.22D-09 XBig12= 6.84D-11 9.60D-07. 3 vectors produced by pass 8 Test12= 6.76D-14 2.22D-09 XBig12= 1.38D-13 3.14D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 325 with 45 vectors. Isotropic polarizability for W= 0.000000 183.91 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) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.23494 -19.23486 -19.12965 -19.12965 -10.31947 Alpha occ. eigenvalues -- -10.31947 -10.20746 -10.20745 -10.19709 -10.19709 Alpha occ. eigenvalues -- -10.19608 -10.19608 -10.19470 -10.19470 -10.19209 Alpha occ. eigenvalues -- -10.19208 -10.19178 -10.19178 -1.19793 -1.08699 Alpha occ. eigenvalues -- -1.06184 -0.97361 -0.88329 -0.88021 -0.79163 Alpha occ. eigenvalues -- -0.77907 -0.77017 -0.76944 -0.69451 -0.64959 Alpha occ. eigenvalues -- -0.63349 -0.62610 -0.61069 -0.56682 -0.55935 Alpha occ. eigenvalues -- -0.55428 -0.51168 -0.50820 -0.50805 -0.47908 Alpha occ. eigenvalues -- -0.47197 -0.46809 -0.46634 -0.45509 -0.45374 Alpha occ. eigenvalues -- -0.44478 -0.44408 -0.43678 -0.41859 -0.38627 Alpha occ. eigenvalues -- -0.38541 -0.38075 -0.37995 -0.36669 -0.36619 Alpha occ. eigenvalues -- -0.33946 -0.33762 -0.30497 -0.29962 -0.27894 Alpha occ. eigenvalues -- -0.27855 -0.27631 -0.27625 Alpha virt. eigenvalues -- -0.06953 -0.06729 -0.03080 -0.03078 -0.01946 Alpha virt. eigenvalues -- -0.00180 0.00162 0.01961 0.02116 0.02281 Alpha virt. eigenvalues -- 0.03136 0.03178 0.03311 0.04337 0.04478 Alpha virt. eigenvalues -- 0.04665 0.05253 0.05529 0.05592 0.06335 Alpha virt. eigenvalues -- 0.07213 0.07829 0.07891 0.08282 0.08638 Alpha virt. eigenvalues -- 0.09417 0.10351 0.10645 0.10752 0.11952 Alpha virt. eigenvalues -- 0.13177 0.13251 0.13276 0.13625 0.13668 Alpha virt. eigenvalues -- 0.13969 0.14225 0.14368 0.14912 0.15058 Alpha virt. eigenvalues -- 0.15104 0.15601 0.16071 0.17163 0.17209 Alpha virt. eigenvalues -- 0.17487 0.17821 0.18070 0.19037 0.19063 Alpha virt. eigenvalues -- 0.19356 0.19419 0.19594 0.19813 0.20212 Alpha virt. eigenvalues -- 0.20836 0.21113 0.21335 0.21784 0.22014 Alpha virt. eigenvalues -- 0.22298 0.22993 0.23150 0.23363 0.23473 Alpha virt. eigenvalues -- 0.23526 0.24088 0.24585 0.25069 0.26023 Alpha virt. eigenvalues -- 0.26170 0.26605 0.26835 0.26957 0.27261 Alpha virt. eigenvalues -- 0.27628 0.28202 0.29025 0.29592 0.30004 Alpha virt. eigenvalues -- 0.30738 0.30910 0.31120 0.31638 0.32304 Alpha virt. eigenvalues -- 0.33063 0.33221 0.33585 0.33958 0.34025 Alpha virt. eigenvalues -- 0.34591 0.35332 0.36631 0.37081 0.37456 Alpha virt. eigenvalues -- 0.41115 0.41656 0.42926 0.44062 0.44152 Alpha virt. eigenvalues -- 0.44187 0.45713 0.45823 0.47071 0.47996 Alpha virt. eigenvalues -- 0.48015 0.48349 0.49558 0.49845 0.50171 Alpha virt. eigenvalues -- 0.50400 0.50924 0.51478 0.51625 0.52467 Alpha virt. eigenvalues -- 0.52806 0.52842 0.53461 0.54034 0.54142 Alpha virt. eigenvalues -- 0.56465 0.57322 0.57323 0.57875 0.58691 Alpha virt. eigenvalues -- 0.59110 0.59838 0.60067 0.61070 0.61796 Alpha virt. eigenvalues -- 0.62266 0.62787 0.62870 0.63219 0.63504 Alpha virt. eigenvalues -- 0.63564 0.63842 0.64435 0.64539 0.67045 Alpha virt. eigenvalues -- 0.67256 0.68175 0.68880 0.69110 0.69195 Alpha virt. eigenvalues -- 0.69240 0.69685 0.70796 0.71367 0.72590 Alpha virt. eigenvalues -- 0.72636 0.74612 0.75444 0.75544 0.76504 Alpha virt. eigenvalues -- 0.76504 0.77671 0.77841 0.78487 0.78648 Alpha virt. eigenvalues -- 0.78842 0.79474 0.79905 0.80323 0.80515 Alpha virt. eigenvalues -- 0.80935 0.81935 0.82138 0.82750 0.83125 Alpha virt. eigenvalues -- 0.83126 0.84784 0.84891 0.86522 0.87631 Alpha virt. eigenvalues -- 0.87853 0.89375 0.91010 0.91472 0.92213 Alpha virt. eigenvalues -- 0.93011 0.95885 0.96826 0.98712 0.98809 Alpha virt. eigenvalues -- 1.00759 1.01294 1.02960 1.03779 1.05106 Alpha virt. eigenvalues -- 1.05489 1.05913 1.07848 1.08534 1.11797 Alpha virt. eigenvalues -- 1.11866 1.12911 1.13695 1.14522 1.15725 Alpha virt. eigenvalues -- 1.16355 1.17281 1.17645 1.18931 1.19154 Alpha virt. eigenvalues -- 1.19453 1.20309 1.20394 1.20925 1.21316 Alpha virt. eigenvalues -- 1.24803 1.25874 1.26083 1.26185 1.26955 Alpha virt. eigenvalues -- 1.27498 1.28328 1.28866 1.29752 1.31993 Alpha virt. eigenvalues -- 1.32320 1.32587 1.32864 1.33140 1.33170 Alpha virt. eigenvalues -- 1.34270 1.34407 1.36394 1.37777 1.37958 Alpha virt. eigenvalues -- 1.38517 1.41924 1.42963 1.46401 1.46623 Alpha virt. eigenvalues -- 1.48181 1.48280 1.49864 1.50096 1.51018 Alpha virt. eigenvalues -- 1.51312 1.52347 1.54701 1.55312 1.56947 Alpha virt. eigenvalues -- 1.57026 1.59443 1.59850 1.59935 1.61161 Alpha virt. eigenvalues -- 1.62708 1.63004 1.65400 1.66620 1.66985 Alpha virt. eigenvalues -- 1.68704 1.69028 1.69893 1.70046 1.74338 Alpha virt. eigenvalues -- 1.75555 1.77052 1.77129 1.80841 1.82823 Alpha virt. eigenvalues -- 1.86180 1.87263 1.87750 1.88622 1.92472 Alpha virt. eigenvalues -- 1.95342 1.95828 1.96156 1.97656 1.99302 Alpha virt. eigenvalues -- 2.01329 2.01524 2.04697 2.09671 2.10576 Alpha virt. eigenvalues -- 2.16044 2.17549 2.20794 2.21242 2.22556 Alpha virt. eigenvalues -- 2.22634 2.32442 2.32515 2.32745 2.32962 Alpha virt. eigenvalues -- 2.36399 2.37307 2.38957 2.41670 2.51084 Alpha virt. eigenvalues -- 2.57863 2.58198 2.59484 2.62172 2.63349 Alpha virt. eigenvalues -- 2.63647 2.64561 2.65732 2.66120 2.66244 Alpha virt. eigenvalues -- 2.66684 2.69496 2.69608 2.73499 2.73685 Alpha virt. eigenvalues -- 2.74467 2.75216 2.75902 2.75969 2.76582 Alpha virt. eigenvalues -- 2.79311 2.79934 2.81005 2.82480 2.82532 Alpha virt. eigenvalues -- 2.82842 2.82893 2.83358 2.84997 2.89148 Alpha virt. eigenvalues -- 2.89386 2.89867 2.92734 2.96111 2.97355 Alpha virt. eigenvalues -- 2.97894 3.07009 3.07485 3.07708 3.08706 Alpha virt. eigenvalues -- 3.10493 3.10743 3.11372 3.12146 3.12862 Alpha virt. eigenvalues -- 3.13744 3.13790 3.14783 3.18233 3.18867 Alpha virt. eigenvalues -- 3.24419 3.25595 3.25631 3.27340 3.28018 Alpha virt. eigenvalues -- 3.28115 3.28503 3.28526 3.28981 3.29390 Alpha virt. eigenvalues -- 3.29932 3.34224 3.34497 3.35797 3.36254 Alpha virt. eigenvalues -- 3.39105 3.39251 3.40305 3.41179 3.41723 Alpha virt. eigenvalues -- 3.43793 3.44752 3.45268 3.46023 3.46129 Alpha virt. eigenvalues -- 3.48722 3.51173 3.51960 3.53998 3.54550 Alpha virt. eigenvalues -- 3.55608 3.55768 3.56202 3.56277 3.58075 Alpha virt. eigenvalues -- 3.58214 3.60071 3.60603 3.60658 3.60974 Alpha virt. eigenvalues -- 3.61356 3.62421 3.62477 3.67538 3.68171 Alpha virt. eigenvalues -- 3.70116 3.73944 3.74331 3.74864 3.75388 Alpha virt. eigenvalues -- 3.75524 3.75693 3.77227 3.79183 3.85325 Alpha virt. eigenvalues -- 3.85715 3.86374 3.87069 3.87292 3.89143 Alpha virt. eigenvalues -- 3.90190 3.90630 3.92832 3.93055 3.93529 Alpha virt. eigenvalues -- 3.94061 3.95895 3.96279 4.02807 4.03575 Alpha virt. eigenvalues -- 4.08164 4.08645 4.12251 4.13511 4.15170 Alpha virt. eigenvalues -- 4.18043 4.52228 4.52258 4.54596 4.55238 Alpha virt. eigenvalues -- 4.63557 4.63807 4.80975 4.81344 4.86007 Alpha virt. eigenvalues -- 4.87359 4.98676 5.03950 5.06612 5.07114 Alpha virt. eigenvalues -- 5.10229 5.26903 5.29149 5.29830 5.37377 Alpha virt. eigenvalues -- 5.49630 5.59270 5.93250 6.12235 6.15799 Alpha virt. eigenvalues -- 6.72230 6.78154 6.84771 6.86316 6.87599 Alpha virt. eigenvalues -- 6.88706 6.91521 6.96466 7.02512 7.06146 Alpha virt. eigenvalues -- 7.07742 7.09755 7.18990 7.20577 7.23512 Alpha virt. eigenvalues -- 7.28444 7.31731 7.39662 7.40280 7.67165 Alpha virt. eigenvalues -- 23.67083 23.69554 23.95079 23.95601 23.99637 Alpha virt. eigenvalues -- 23.99662 24.05298 24.05451 24.10909 24.12920 Alpha virt. eigenvalues -- 24.13267 24.13619 24.19009 24.20176 49.93238 Alpha virt. eigenvalues -- 49.94488 50.04952 50.07240 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.811215 0.249006 0.365170 0.203046 1.247261 -2.876853 2 C 0.249006 5.405518 0.334368 -0.074534 -0.693234 0.352832 3 C 0.365170 0.334368 7.360631 -1.220544 0.063460 -0.912318 4 C 0.203046 -0.074534 -1.220544 8.464641 0.372266 -1.546075 5 C 1.247261 -0.693234 0.063460 0.372266 11.036297 -2.416970 6 C -2.876853 0.352832 -0.912318 -1.546075 -2.416970 11.409526 7 H -0.085062 0.027315 -0.009011 0.026282 -0.081824 0.439447 8 C -1.188831 0.129051 -0.136388 -0.424952 -4.397943 2.068247 9 O 0.018301 -0.002758 0.043016 -0.014950 0.059967 -0.032525 10 O 0.008494 -0.003981 0.032521 -0.049584 0.003237 -0.024465 11 C -0.045308 0.008655 -0.014121 0.003926 -0.339617 0.067706 12 C 0.003288 -0.000573 -0.015156 -0.037053 0.206616 0.001909 13 C -0.000280 0.000351 -0.002738 -0.041062 0.001909 0.037798 14 C -0.000564 0.000100 -0.000390 -0.000846 0.003288 -0.000280 15 C 0.000100 -0.000013 0.000063 -0.000011 -0.000573 0.000351 16 C -0.000390 0.000063 0.001317 0.006329 -0.015156 -0.002738 17 C -0.000846 -0.000011 0.006329 0.051101 -0.037053 -0.041062 18 H 0.000055 -0.000006 0.000032 0.000072 -0.000573 0.000095 19 H -0.000000 -0.000000 0.000000 0.000011 0.000009 -0.000007 20 H -0.000000 0.000000 0.000000 0.000000 -0.000001 -0.000000 21 H 0.000000 -0.000000 0.000000 -0.000000 -0.000002 0.000000 22 H 0.000000 -0.000001 0.000037 0.000334 0.000169 -0.000171 23 O -0.000895 -0.000070 -0.013096 -0.071740 0.004429 0.039852 24 O 0.101893 0.001610 -0.010090 -0.007267 0.137218 -0.059840 25 H -0.008958 0.030688 -0.067111 0.474166 -0.070988 0.007946 26 H 0.022381 -0.070500 0.430550 -0.059636 0.022355 -0.008075 27 H -0.067001 0.431260 -0.064673 0.020331 -0.001233 0.017340 28 H 0.418305 -0.070826 0.019767 -0.006772 0.016152 -0.044705 7 8 9 10 11 12 1 C -0.085062 -1.188831 0.018301 0.008494 -0.045308 0.003288 2 C 0.027315 0.129051 -0.002758 -0.003981 0.008655 -0.000573 3 C -0.009011 -0.136388 0.043016 0.032521 -0.014121 -0.015156 4 C 0.026282 -0.424952 -0.014950 -0.049584 0.003926 -0.037053 5 C -0.081824 -4.397943 0.059967 0.003237 -0.339617 0.206616 6 C 0.439447 2.068247 -0.032525 -0.024465 0.067706 0.001909 7 H 0.534877 0.022569 0.000988 0.000393 0.000023 0.000169 8 C 0.022569 9.535098 0.012265 0.084304 0.274316 -0.339617 9 O 0.000988 0.012265 8.089171 -0.001481 0.084304 0.003237 10 O 0.000393 0.084304 -0.001481 8.089171 0.012265 0.059967 11 C 0.000023 0.274316 0.084304 0.012265 9.535098 -4.397943 12 C 0.000169 -0.339617 0.003237 0.059967 -4.397943 11.036297 13 C -0.000171 0.067706 -0.024465 -0.032525 2.068247 -2.416970 14 C 0.000000 -0.045308 0.008494 0.018301 -1.188831 1.247261 15 C -0.000001 0.008655 -0.003981 -0.002758 0.129051 -0.693234 16 C 0.000037 -0.014121 0.032521 0.043016 -0.136388 0.063460 17 C 0.000334 0.003926 -0.049584 -0.014950 -0.424952 0.372266 18 H 0.000000 0.003549 -0.006846 0.006385 -0.026911 -0.070988 19 H 0.000000 0.000061 -0.000026 -0.000003 0.001537 0.022355 20 H -0.000000 -0.000005 0.000004 0.000024 0.001290 -0.001233 21 H -0.000000 0.000030 -0.000005 0.000035 0.006789 0.016152 22 H 0.000000 0.000023 0.000393 0.000988 0.022569 -0.081824 23 O -0.000025 0.035644 -0.011019 -0.075127 0.190434 0.137218 24 O 0.006261 0.190434 -0.075127 -0.011019 0.035644 0.004429 25 H -0.000336 -0.026911 0.006385 -0.006846 0.003549 -0.000573 26 H 0.000093 0.001537 -0.000003 -0.000026 0.000061 0.000009 27 H -0.000336 0.001290 0.000024 0.000004 -0.000005 -0.000001 28 H -0.005252 0.006789 0.000035 -0.000005 0.000030 -0.000002 13 14 15 16 17 18 1 C -0.000280 -0.000564 0.000100 -0.000390 -0.000846 0.000055 2 C 0.000351 0.000100 -0.000013 0.000063 -0.000011 -0.000006 3 C -0.002738 -0.000390 0.000063 0.001317 0.006329 0.000032 4 C -0.041062 -0.000846 -0.000011 0.006329 0.051101 0.000072 5 C 0.001909 0.003288 -0.000573 -0.015156 -0.037053 -0.000573 6 C 0.037798 -0.000280 0.000351 -0.002738 -0.041062 0.000095 7 H -0.000171 0.000000 -0.000001 0.000037 0.000334 0.000000 8 C 0.067706 -0.045308 0.008655 -0.014121 0.003926 0.003549 9 O -0.024465 0.008494 -0.003981 0.032521 -0.049584 -0.006846 10 O -0.032525 0.018301 -0.002758 0.043016 -0.014950 0.006385 11 C 2.068247 -1.188831 0.129051 -0.136388 -0.424952 -0.026911 12 C -2.416970 1.247261 -0.693234 0.063460 0.372266 -0.070988 13 C 11.409526 -2.876853 0.352832 -0.912318 -1.546075 0.007946 14 C -2.876853 7.811215 0.249006 0.365170 0.203046 -0.008958 15 C 0.352832 0.249006 5.405518 0.334368 -0.074534 0.030688 16 C -0.912318 0.365170 0.334368 7.360631 -1.220544 -0.067111 17 C -1.546075 0.203046 -0.074534 -1.220544 8.464641 0.474166 18 H 0.007946 -0.008958 0.030688 -0.067111 0.474166 0.550412 19 H -0.008075 0.022381 -0.070500 0.430550 -0.059636 -0.005401 20 H 0.017340 -0.067001 0.431260 -0.064673 0.020331 -0.000380 21 H -0.044705 0.418305 -0.070826 0.019767 -0.006772 0.000090 22 H 0.439447 -0.085062 0.027315 -0.009011 0.026282 -0.000336 23 O -0.059840 0.101893 0.001610 -0.010090 -0.007267 0.000002 24 O 0.039852 -0.000895 -0.000070 -0.013096 -0.071740 -0.000146 25 H 0.000095 0.000055 -0.000006 0.000032 0.000072 -0.000001 26 H -0.000007 -0.000000 -0.000000 0.000000 0.000011 -0.000000 27 H -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 19 20 21 22 23 24 1 C -0.000000 -0.000000 0.000000 0.000000 -0.000895 0.101893 2 C -0.000000 0.000000 -0.000000 -0.000001 -0.000070 0.001610 3 C 0.000000 0.000000 0.000000 0.000037 -0.013096 -0.010090 4 C 0.000011 0.000000 -0.000000 0.000334 -0.071740 -0.007267 5 C 0.000009 -0.000001 -0.000002 0.000169 0.004429 0.137218 6 C -0.000007 -0.000000 0.000000 -0.000171 0.039852 -0.059840 7 H 0.000000 -0.000000 -0.000000 0.000000 -0.000025 0.006261 8 C 0.000061 -0.000005 0.000030 0.000023 0.035644 0.190434 9 O -0.000026 0.000004 -0.000005 0.000393 -0.011019 -0.075127 10 O -0.000003 0.000024 0.000035 0.000988 -0.075127 -0.011019 11 C 0.001537 0.001290 0.006789 0.022569 0.190434 0.035644 12 C 0.022355 -0.001233 0.016152 -0.081824 0.137218 0.004429 13 C -0.008075 0.017340 -0.044705 0.439447 -0.059840 0.039852 14 C 0.022381 -0.067001 0.418305 -0.085062 0.101893 -0.000895 15 C -0.070500 0.431260 -0.070826 0.027315 0.001610 -0.000070 16 C 0.430550 -0.064673 0.019767 -0.009011 -0.010090 -0.013096 17 C -0.059636 0.020331 -0.006772 0.026282 -0.007267 -0.071740 18 H -0.005401 -0.000380 0.000090 -0.000336 0.000002 -0.000146 19 H 0.580536 -0.005597 -0.000376 0.000093 0.000005 -0.000001 20 H -0.005597 0.581882 -0.005609 -0.000336 0.000001 -0.000000 21 H -0.000376 -0.005609 0.579602 -0.005252 0.000031 -0.000000 22 H 0.000093 -0.000336 -0.005252 0.534877 0.006261 -0.000025 23 O 0.000005 0.000001 0.000031 0.006261 8.151837 0.003893 24 O -0.000001 -0.000000 -0.000000 -0.000025 0.003893 8.151837 25 H -0.000000 0.000000 -0.000000 0.000000 -0.000146 0.000002 26 H 0.000000 0.000000 -0.000000 0.000000 -0.000001 0.000005 27 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000001 28 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000031 25 26 27 28 1 C -0.008958 0.022381 -0.067001 0.418305 2 C 0.030688 -0.070500 0.431260 -0.070826 3 C -0.067111 0.430550 -0.064673 0.019767 4 C 0.474166 -0.059636 0.020331 -0.006772 5 C -0.070988 0.022355 -0.001233 0.016152 6 C 0.007946 -0.008075 0.017340 -0.044705 7 H -0.000336 0.000093 -0.000336 -0.005252 8 C -0.026911 0.001537 0.001290 0.006789 9 O 0.006385 -0.000003 0.000024 0.000035 10 O -0.006846 -0.000026 0.000004 -0.000005 11 C 0.003549 0.000061 -0.000005 0.000030 12 C -0.000573 0.000009 -0.000001 -0.000002 13 C 0.000095 -0.000007 -0.000000 0.000000 14 C 0.000055 -0.000000 -0.000000 0.000000 15 C -0.000006 -0.000000 0.000000 -0.000000 16 C 0.000032 0.000000 0.000000 0.000000 17 C 0.000072 0.000011 0.000000 -0.000000 18 H -0.000001 -0.000000 0.000000 -0.000000 19 H -0.000000 0.000000 0.000000 -0.000000 20 H 0.000000 0.000000 -0.000000 0.000000 21 H -0.000000 -0.000000 0.000000 0.000000 22 H 0.000000 0.000000 -0.000000 -0.000000 23 O -0.000146 -0.000001 -0.000000 -0.000000 24 O 0.000002 0.000005 0.000001 0.000031 25 H 0.550412 -0.005401 -0.000380 0.000090 26 H -0.005401 0.580536 -0.005597 -0.000376 27 H -0.000380 -0.005597 0.581882 -0.005609 28 H 0.000090 -0.000376 -0.005609 0.579602 Mulliken charges: 1 1 C -0.173528 2 C -0.054312 3 C -0.191628 4 C -0.067479 5 C 0.880534 6 C -0.476966 7 H 0.123228 8 C 0.128581 9 O -0.136337 10 O -0.136337 11 C 0.128581 12 C 0.880534 13 C -0.476966 14 C -0.173528 15 C -0.054312 16 C -0.191628 17 C -0.067479 18 H 0.114165 19 H 0.092084 20 H 0.092703 21 H 0.092745 22 H 0.123228 23 O -0.423791 24 O -0.423791 25 H 0.114165 26 H 0.092084 27 H 0.092703 28 H 0.092745 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.080783 2 C 0.038391 3 C -0.099544 4 C 0.046686 5 C 0.880534 6 C -0.353737 8 C 0.128581 9 O -0.136337 10 O -0.136337 11 C 0.128581 12 C 0.880534 13 C -0.353737 14 C -0.080783 15 C 0.038391 16 C -0.099544 17 C 0.046686 23 O -0.423791 24 O -0.423791 APT charges: 1 1 C -0.076533 2 C 0.019621 3 C -0.078266 4 C 0.012544 5 C -0.245295 6 C -0.002861 7 H 0.083056 8 C 1.356142 9 O -0.524818 10 O -0.524818 11 C 1.356142 12 C -0.245295 13 C -0.002861 14 C -0.076533 15 C 0.019621 16 C -0.078266 17 C 0.012544 18 H 0.076888 19 H 0.034228 20 H 0.036510 21 H 0.032807 22 H 0.083056 23 O -0.724024 24 O -0.724024 25 H 0.076888 26 H 0.034228 27 H 0.036510 28 H 0.032807 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.043727 2 C 0.056131 3 C -0.044038 4 C 0.089433 5 C -0.245295 6 C 0.080195 8 C 1.356142 9 O -0.524818 10 O -0.524818 11 C 1.356142 12 C -0.245295 13 C 0.080195 14 C -0.043727 15 C 0.056131 16 C -0.044038 17 C 0.089433 23 O -0.724024 24 O -0.724024 Electronic spatial extent (au): = 6595.8013 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.2280 Tot= 1.2280 Quadrupole moment (field-independent basis, Debye-Ang): XX= -103.4542 YY= -66.3941 ZZ= -103.4193 XY= 6.1979 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.3650 YY= 24.6951 ZZ= -12.3301 XY= 6.1979 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.3321 XYY= 0.0000 XXY= 0.0000 XXZ= 13.6826 XZZ= 0.0000 YZZ= 0.0000 YYZ= -21.6202 XYZ= 29.4521 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -621.6506 YYYY= -6859.5652 ZZZZ= -443.3288 XXXY= -326.1703 XXXZ= -0.0000 YYYX= -146.2125 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -1402.6449 XXZZ= -159.6951 YYZZ= -1435.0211 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -121.2507 N-N= 1.177359765126D+03 E-N=-4.317859209571D+03 KE= 8.373946965227D+02 Symmetry A KE= 4.205200239786D+02 Symmetry B KE= 4.168746725440D+02 Exact polarizability: 147.258 24.715 271.018 0.000 0.000 133.461 Approx polarizability: 257.424 37.898 353.652 -0.000 -0.000 233.765 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 --- -6.3992 -0.0011 -0.0008 -0.0004 0.5169 1.6625 Low frequencies --- 16.7124 22.8457 31.9567 Diagonal vibrational polarizability: 62.7525735 63.7979005 68.3517157 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 B A Frequencies -- 16.7118 22.8453 31.9566 Red. masses -- 3.8174 6.3799 6.5267 Frc consts -- 0.0006 0.0020 0.0039 IR Inten -- 0.1849 0.9517 1.5033 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.02 -0.10 -0.08 -0.05 -0.06 0.04 -0.12 -0.19 2 6 -0.01 0.01 0.04 -0.16 0.05 -0.00 0.03 -0.06 -0.21 3 6 -0.12 0.04 0.16 -0.16 0.12 0.08 -0.00 0.01 -0.11 4 6 -0.11 0.04 0.13 -0.07 0.09 0.09 -0.02 0.01 0.01 5 6 0.01 0.01 -0.00 0.02 -0.00 0.03 -0.01 -0.05 0.03 6 6 0.11 -0.02 -0.12 0.01 -0.07 -0.05 0.02 -0.11 -0.07 7 1 0.20 -0.04 -0.22 0.07 -0.15 -0.09 0.02 -0.16 -0.05 8 6 0.02 0.00 -0.03 0.10 -0.03 0.05 -0.02 -0.05 0.13 9 8 0.01 -0.00 -0.02 0.24 -0.02 -0.04 -0.03 0.01 0.19 10 8 -0.01 0.00 -0.02 0.24 -0.02 0.04 0.03 -0.01 0.19 11 6 -0.02 -0.00 -0.03 0.10 -0.03 -0.05 0.02 0.05 0.13 12 6 -0.01 -0.01 -0.00 0.02 -0.00 -0.03 0.01 0.05 0.03 13 6 -0.11 0.02 -0.12 0.01 -0.07 0.05 -0.02 0.11 -0.07 14 6 -0.11 0.02 -0.10 -0.08 -0.05 0.06 -0.04 0.12 -0.19 15 6 0.01 -0.01 0.04 -0.16 0.05 0.00 -0.03 0.06 -0.21 16 6 0.12 -0.04 0.16 -0.16 0.12 -0.08 0.00 -0.01 -0.11 17 6 0.11 -0.04 0.13 -0.07 0.09 -0.09 0.02 -0.01 0.01 18 1 0.19 -0.06 0.23 -0.07 0.15 -0.15 0.05 -0.07 0.09 19 1 0.21 -0.06 0.26 -0.23 0.20 -0.13 0.01 -0.05 -0.12 20 1 0.02 -0.02 0.06 -0.24 0.07 0.01 -0.05 0.07 -0.31 21 1 -0.19 0.04 -0.19 -0.08 -0.10 0.12 -0.07 0.17 -0.27 22 1 -0.20 0.04 -0.22 0.07 -0.15 0.09 -0.02 0.16 -0.05 23 8 -0.04 -0.00 -0.05 0.05 -0.07 -0.12 0.01 0.09 0.15 24 8 0.04 0.00 -0.05 0.05 -0.07 0.12 -0.01 -0.09 0.15 25 1 -0.19 0.06 0.23 -0.07 0.15 0.15 -0.05 0.07 0.09 26 1 -0.21 0.06 0.26 -0.23 0.20 0.13 -0.01 0.05 -0.12 27 1 -0.02 0.02 0.06 -0.24 0.07 -0.01 0.05 -0.07 -0.31 28 1 0.19 -0.04 -0.19 -0.08 -0.10 -0.12 0.07 -0.17 -0.27 4 5 6 B A A Frequencies -- 37.8690 71.9957 128.6386 Red. masses -- 6.4383 10.9830 6.2330 Frc consts -- 0.0054 0.0335 0.0608 IR Inten -- 1.5974 0.2829 0.1201 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.03 0.12 0.08 0.06 -0.06 -0.05 0.06 -0.04 2 6 -0.14 0.04 0.06 0.09 0.01 -0.06 -0.07 0.16 -0.07 3 6 -0.01 0.02 -0.06 -0.00 -0.00 0.00 0.01 0.23 -0.06 4 6 0.07 -0.00 -0.11 -0.10 0.02 0.04 0.10 0.19 0.00 5 6 0.03 -0.01 -0.06 -0.11 0.07 0.03 0.11 0.09 0.04 6 6 -0.09 0.01 0.05 -0.03 0.09 -0.01 0.05 0.03 0.02 7 1 -0.12 0.00 0.09 -0.04 0.13 -0.02 0.06 -0.05 0.04 8 6 0.10 -0.03 -0.10 -0.18 0.09 0.04 0.11 0.07 0.05 9 8 -0.00 0.01 0.00 0.03 -0.01 -0.20 0.08 -0.01 -0.00 10 8 -0.00 0.01 -0.00 -0.03 0.01 -0.20 -0.08 0.01 -0.00 11 6 0.10 -0.03 0.10 0.18 -0.09 0.04 -0.11 -0.07 0.05 12 6 0.03 -0.01 0.06 0.11 -0.07 0.03 -0.11 -0.09 0.04 13 6 -0.09 0.01 -0.05 0.03 -0.09 -0.01 -0.05 -0.03 0.02 14 6 -0.18 0.03 -0.12 -0.08 -0.06 -0.06 0.05 -0.06 -0.04 15 6 -0.14 0.04 -0.06 -0.09 -0.01 -0.06 0.07 -0.16 -0.07 16 6 -0.01 0.02 0.06 0.00 0.00 0.00 -0.01 -0.23 -0.06 17 6 0.07 -0.00 0.11 0.10 -0.02 0.04 -0.10 -0.19 0.00 18 1 0.16 -0.01 0.21 0.17 -0.01 0.09 -0.15 -0.25 0.03 19 1 0.02 0.03 0.10 -0.00 0.04 0.02 0.01 -0.31 -0.08 20 1 -0.20 0.06 -0.12 -0.18 0.01 -0.10 0.14 -0.18 -0.11 21 1 -0.27 0.05 -0.21 -0.15 -0.07 -0.11 0.11 0.01 -0.06 22 1 -0.12 0.00 -0.09 0.04 -0.13 -0.02 -0.06 0.05 0.04 23 8 0.20 -0.07 0.20 0.37 -0.18 0.21 -0.06 -0.14 0.06 24 8 0.20 -0.07 -0.20 -0.37 0.18 0.21 0.06 0.14 0.06 25 1 0.16 -0.01 -0.21 -0.17 0.01 0.09 0.15 0.25 0.03 26 1 0.02 0.03 -0.10 0.00 -0.04 0.02 -0.01 0.31 -0.08 27 1 -0.20 0.06 0.12 0.18 -0.01 -0.10 -0.14 0.18 -0.11 28 1 -0.27 0.05 0.21 0.15 0.07 -0.11 -0.11 -0.01 -0.06 7 8 9 B A B Frequencies -- 150.2547 166.5661 204.3523 Red. masses -- 5.4434 5.4826 6.2069 Frc consts -- 0.0724 0.0896 0.1527 IR Inten -- 0.3274 0.2003 2.7902 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 -0.04 -0.02 -0.04 0.01 0.05 0.08 0.03 2 6 0.07 -0.02 -0.17 -0.13 -0.00 0.13 0.13 -0.04 -0.01 3 6 0.03 0.05 -0.05 -0.03 -0.02 0.03 0.00 -0.10 0.02 4 6 -0.06 0.07 0.14 0.11 -0.06 -0.12 -0.16 -0.04 0.01 5 6 -0.08 0.03 0.19 0.14 -0.07 -0.14 -0.16 0.04 -0.02 6 6 -0.09 -0.02 0.15 0.11 -0.08 -0.13 -0.11 0.12 0.01 7 1 -0.12 -0.06 0.20 0.15 -0.10 -0.17 -0.14 0.22 0.00 8 6 0.01 0.00 0.09 0.03 -0.03 -0.00 -0.02 -0.00 -0.08 9 8 -0.04 -0.05 0.09 0.03 -0.01 0.00 0.18 0.09 -0.13 10 8 -0.04 -0.05 -0.09 -0.03 0.01 0.00 0.18 0.09 0.13 11 6 0.01 0.00 -0.09 -0.03 0.03 -0.00 -0.02 -0.00 0.08 12 6 -0.08 0.03 -0.19 -0.14 0.07 -0.14 -0.16 0.04 0.02 13 6 -0.09 -0.02 -0.15 -0.11 0.08 -0.13 -0.11 0.12 -0.01 14 6 -0.02 -0.05 0.04 0.02 0.04 0.01 0.05 0.08 -0.03 15 6 0.07 -0.02 0.17 0.13 0.00 0.13 0.13 -0.04 0.01 16 6 0.03 0.05 0.05 0.03 0.02 0.03 0.00 -0.10 -0.02 17 6 -0.06 0.07 -0.14 -0.11 0.06 -0.12 -0.16 -0.04 -0.01 18 1 -0.06 0.12 -0.19 -0.16 0.07 -0.17 -0.24 -0.10 -0.02 19 1 0.08 0.08 0.13 0.09 -0.01 0.10 0.04 -0.20 -0.02 20 1 0.17 -0.05 0.34 0.28 -0.04 0.29 0.27 -0.08 0.05 21 1 -0.01 -0.09 0.10 0.06 0.03 0.05 0.12 0.14 -0.04 22 1 -0.12 -0.06 -0.20 -0.15 0.10 -0.17 -0.14 0.22 -0.00 23 8 0.14 -0.00 0.06 0.11 0.01 0.15 0.02 -0.13 0.05 24 8 0.14 -0.00 -0.06 -0.11 -0.01 0.15 0.02 -0.13 -0.05 25 1 -0.06 0.12 0.19 0.16 -0.07 -0.17 -0.24 -0.10 0.02 26 1 0.08 0.08 -0.13 -0.09 0.01 0.10 0.04 -0.20 0.02 27 1 0.17 -0.05 -0.34 -0.28 0.04 0.29 0.27 -0.08 -0.05 28 1 -0.01 -0.09 -0.10 -0.06 -0.03 0.05 0.12 0.14 0.04 10 11 12 A B A Frequencies -- 273.5818 342.5064 345.3659 Red. masses -- 6.9071 9.8328 10.6441 Frc consts -- 0.3046 0.6796 0.7480 IR Inten -- 1.2068 21.2318 0.4328 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.19 -0.01 -0.07 -0.12 0.02 0.02 0.11 0.03 2 6 0.04 0.15 0.07 -0.01 -0.10 -0.08 0.09 0.04 -0.02 3 6 0.00 0.06 -0.02 -0.01 -0.02 0.02 -0.01 -0.00 0.01 4 6 -0.04 0.06 -0.12 0.03 -0.03 0.12 -0.11 0.03 -0.03 5 6 -0.06 0.08 -0.11 0.08 -0.04 0.05 -0.06 0.03 -0.09 6 6 0.02 0.18 -0.10 -0.01 -0.11 0.09 -0.06 0.11 -0.02 7 1 0.02 0.29 -0.16 -0.02 -0.20 0.15 -0.09 0.20 -0.04 8 6 -0.09 0.02 0.02 0.01 0.02 -0.15 0.15 -0.06 0.00 9 8 -0.15 0.08 0.20 0.10 0.02 -0.27 0.29 -0.10 -0.12 10 8 0.15 -0.08 0.20 0.10 0.02 0.27 -0.29 0.10 -0.12 11 6 0.09 -0.02 0.02 0.01 0.02 0.15 -0.15 0.06 0.00 12 6 0.06 -0.08 -0.11 0.08 -0.04 -0.05 0.06 -0.03 -0.09 13 6 -0.02 -0.18 -0.10 -0.01 -0.11 -0.09 0.06 -0.11 -0.02 14 6 -0.08 -0.19 -0.01 -0.07 -0.12 -0.02 -0.02 -0.11 0.03 15 6 -0.04 -0.15 0.07 -0.01 -0.10 0.08 -0.09 -0.04 -0.02 16 6 -0.00 -0.06 -0.02 -0.01 -0.02 -0.02 0.01 0.00 0.01 17 6 0.04 -0.06 -0.12 0.03 -0.03 -0.12 0.11 -0.03 -0.03 18 1 0.04 -0.02 -0.17 0.01 0.02 -0.17 0.17 -0.01 0.00 19 1 -0.01 0.04 0.02 -0.03 0.07 -0.00 0.01 0.08 0.04 20 1 -0.04 -0.15 0.17 0.01 -0.10 0.18 -0.18 -0.02 -0.04 21 1 -0.11 -0.23 0.01 -0.12 -0.15 -0.03 -0.03 -0.16 0.08 22 1 -0.02 -0.29 -0.16 -0.02 -0.20 -0.15 0.09 -0.20 -0.04 23 8 0.02 0.07 0.01 -0.11 0.30 0.19 -0.11 0.30 0.21 24 8 -0.02 -0.07 0.01 -0.11 0.30 -0.19 0.11 -0.30 0.21 25 1 -0.04 0.02 -0.17 0.01 0.02 0.17 -0.17 0.01 0.00 26 1 0.01 -0.04 0.02 -0.03 0.07 0.00 -0.01 -0.08 0.04 27 1 0.04 0.15 0.17 0.01 -0.10 -0.18 0.18 0.02 -0.04 28 1 0.11 0.23 0.01 -0.12 -0.15 0.03 0.03 0.16 0.08 13 14 15 B A B Frequencies -- 405.0145 411.0094 411.1690 Red. masses -- 7.8959 2.8486 2.8993 Frc consts -- 0.7631 0.2835 0.2888 IR Inten -- 1.4224 0.0074 0.0917 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.11 -0.09 0.09 -0.03 -0.10 0.09 -0.02 -0.09 2 6 -0.09 -0.19 0.06 0.01 -0.00 -0.01 0.02 0.01 -0.02 3 6 -0.02 -0.16 0.03 -0.10 0.03 0.11 -0.10 0.05 0.11 4 6 0.02 -0.13 -0.05 0.09 -0.02 -0.10 0.09 -0.01 -0.10 5 6 -0.06 0.06 0.02 0.01 -0.00 -0.01 0.01 -0.01 -0.01 6 6 -0.09 -0.05 -0.06 -0.10 0.03 0.11 -0.09 0.04 0.12 7 1 -0.08 -0.12 -0.04 -0.22 0.07 0.25 -0.22 0.08 0.26 8 6 0.05 0.17 0.10 0.01 -0.00 -0.01 0.00 -0.02 -0.02 9 8 0.05 0.21 0.13 0.00 0.00 -0.00 -0.01 -0.02 -0.01 10 8 0.05 0.21 -0.13 -0.00 -0.00 -0.00 -0.01 -0.02 0.01 11 6 0.05 0.17 -0.10 -0.01 0.00 -0.01 0.00 -0.02 0.02 12 6 -0.06 0.06 -0.02 -0.01 0.00 -0.01 0.01 -0.01 0.01 13 6 -0.09 -0.05 0.06 0.10 -0.03 0.11 -0.09 0.04 -0.12 14 6 -0.02 -0.11 0.09 -0.09 0.03 -0.10 0.09 -0.02 0.09 15 6 -0.09 -0.19 -0.06 -0.01 0.00 -0.01 0.02 0.01 0.02 16 6 -0.02 -0.16 -0.03 0.10 -0.03 0.11 -0.10 0.05 -0.11 17 6 0.02 -0.13 0.05 -0.09 0.02 -0.10 0.09 -0.01 0.10 18 1 0.03 -0.24 0.18 -0.21 0.06 -0.24 0.21 -0.04 0.23 19 1 -0.02 -0.13 -0.02 0.21 -0.07 0.24 -0.21 0.08 -0.24 20 1 -0.12 -0.18 -0.13 -0.02 0.00 -0.03 0.03 0.01 0.04 21 1 0.11 -0.05 0.13 -0.19 0.06 -0.22 0.19 -0.06 0.21 22 1 -0.08 -0.12 0.04 0.22 -0.07 0.25 -0.22 0.08 -0.26 23 8 0.12 0.14 -0.05 -0.00 0.01 0.00 -0.01 -0.01 0.01 24 8 0.12 0.14 0.05 0.00 -0.01 0.00 -0.01 -0.01 -0.01 25 1 0.03 -0.24 -0.18 0.21 -0.06 -0.24 0.21 -0.04 -0.23 26 1 -0.02 -0.13 0.02 -0.21 0.07 0.24 -0.21 0.08 0.24 27 1 -0.12 -0.18 0.13 0.02 -0.00 -0.03 0.03 0.01 -0.04 28 1 0.11 -0.05 -0.13 0.19 -0.06 -0.22 0.19 -0.06 -0.21 16 17 18 A B A Frequencies -- 449.2166 452.1303 457.0452 Red. masses -- 4.5066 3.9390 5.9446 Frc consts -- 0.5358 0.4744 0.7316 IR Inten -- 1.1987 2.4318 0.0536 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.10 0.08 -0.01 -0.08 0.08 -0.03 -0.02 2 6 0.10 0.03 -0.12 -0.10 0.06 0.11 -0.06 0.11 0.07 3 6 -0.04 0.08 0.06 0.06 0.01 -0.07 0.07 0.09 -0.05 4 6 0.00 0.05 0.07 0.05 0.00 -0.04 0.10 0.06 0.02 5 6 0.16 -0.07 -0.11 -0.14 0.03 0.17 -0.06 -0.02 0.18 6 6 0.03 -0.01 0.08 0.04 -0.01 -0.01 0.10 -0.05 0.07 7 1 -0.06 0.01 0.18 0.15 -0.03 -0.13 0.19 -0.07 -0.03 8 6 -0.01 -0.07 -0.11 -0.09 -0.01 0.05 -0.13 -0.07 -0.01 9 8 -0.09 0.02 -0.00 0.04 -0.04 -0.08 -0.04 -0.01 -0.12 10 8 0.09 -0.02 -0.00 0.04 -0.04 0.08 0.04 0.01 -0.12 11 6 0.01 0.07 -0.11 -0.09 -0.01 -0.05 0.13 0.07 -0.01 12 6 -0.16 0.07 -0.11 -0.14 0.03 -0.17 0.06 0.02 0.18 13 6 -0.03 0.01 0.08 0.04 -0.01 0.01 -0.10 0.05 0.07 14 6 0.05 -0.01 0.10 0.08 -0.01 0.08 -0.08 0.03 -0.02 15 6 -0.10 -0.03 -0.12 -0.10 0.06 -0.11 0.06 -0.11 0.07 16 6 0.04 -0.08 0.06 0.06 0.01 0.07 -0.07 -0.09 -0.05 17 6 -0.00 -0.05 0.07 0.05 0.00 0.04 -0.10 -0.06 0.02 18 1 0.07 -0.14 0.23 0.19 -0.02 0.18 -0.25 -0.11 -0.04 19 1 0.13 -0.12 0.16 0.17 -0.03 0.19 -0.15 -0.09 -0.16 20 1 -0.18 -0.01 -0.25 -0.21 0.10 -0.23 0.18 -0.15 0.11 21 1 0.20 -0.00 0.21 0.19 -0.07 0.23 -0.11 0.14 -0.16 22 1 0.06 -0.01 0.18 0.15 -0.03 0.13 -0.19 0.07 -0.03 23 8 0.10 0.09 -0.00 0.00 -0.00 0.07 0.06 0.21 -0.04 24 8 -0.10 -0.09 -0.00 0.00 -0.00 -0.07 -0.06 -0.21 -0.04 25 1 -0.07 0.14 0.23 0.19 -0.02 -0.18 0.25 0.11 -0.04 26 1 -0.13 0.12 0.16 0.17 -0.03 -0.19 0.15 0.09 -0.16 27 1 0.18 0.01 -0.25 -0.21 0.10 0.23 -0.18 0.15 0.11 28 1 -0.20 0.00 0.21 0.19 -0.07 -0.23 0.11 -0.14 -0.16 19 20 21 B A B Frequencies -- 504.0254 633.3327 633.4345 Red. masses -- 9.4408 6.4333 6.4252 Frc consts -- 1.4131 1.5204 1.5189 IR Inten -- 5.2586 0.1652 1.9198 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.02 -0.07 0.21 -0.11 -0.07 0.21 -0.11 2 6 -0.03 -0.02 -0.01 -0.07 0.03 -0.07 -0.08 0.02 -0.07 3 6 0.06 0.06 0.03 -0.17 -0.14 -0.12 -0.17 -0.14 -0.11 4 6 0.13 0.03 0.10 0.06 -0.19 0.10 0.07 -0.19 0.11 5 6 0.08 -0.01 0.08 0.07 -0.03 0.07 0.08 -0.02 0.07 6 6 0.07 -0.10 0.09 0.16 0.13 0.11 0.16 0.13 0.10 7 1 0.09 -0.20 0.13 0.17 0.03 0.14 0.17 0.02 0.15 8 6 -0.13 0.05 -0.08 -0.00 0.00 -0.00 -0.01 0.01 -0.00 9 8 -0.09 0.34 -0.06 0.01 -0.01 0.01 0.01 0.00 0.01 10 8 -0.09 0.34 0.06 -0.01 0.01 0.01 0.01 0.00 -0.01 11 6 -0.13 0.05 0.08 0.00 -0.00 -0.00 -0.01 0.01 0.00 12 6 0.08 -0.01 -0.08 -0.07 0.03 0.07 0.08 -0.02 -0.07 13 6 0.07 -0.10 -0.09 -0.16 -0.13 0.11 0.16 0.13 -0.10 14 6 0.00 -0.10 -0.02 0.07 -0.21 -0.11 -0.07 0.21 0.11 15 6 -0.03 -0.02 0.01 0.07 -0.03 -0.07 -0.08 0.02 0.07 16 6 0.06 0.06 -0.03 0.17 0.14 -0.12 -0.17 -0.14 0.11 17 6 0.13 0.03 -0.10 -0.06 0.19 0.10 0.07 -0.19 -0.11 18 1 0.18 0.09 -0.13 -0.13 0.10 0.14 0.14 -0.10 -0.15 19 1 0.05 0.16 0.01 0.19 0.03 -0.16 -0.18 -0.02 0.15 20 1 -0.09 0.00 0.07 -0.14 0.04 0.13 0.13 -0.04 -0.13 21 1 -0.04 -0.16 0.01 0.14 -0.11 -0.16 -0.15 0.12 0.15 22 1 0.09 -0.20 -0.13 -0.17 -0.03 0.14 0.17 0.02 -0.15 23 8 -0.06 -0.27 -0.01 -0.00 0.01 0.01 0.00 -0.02 -0.01 24 8 -0.06 -0.27 0.01 0.00 -0.01 0.01 0.00 -0.02 0.01 25 1 0.18 0.09 0.13 0.13 -0.10 0.14 0.14 -0.10 0.15 26 1 0.05 0.16 -0.01 -0.19 -0.03 -0.16 -0.18 -0.02 -0.15 27 1 -0.09 0.00 -0.07 0.14 -0.04 0.13 0.13 -0.04 0.13 28 1 -0.04 -0.16 -0.01 -0.14 0.11 -0.16 -0.15 0.12 -0.15 22 23 24 A B A Frequencies -- 681.6568 696.5271 699.8248 Red. masses -- 7.3555 4.2415 2.5999 Frc consts -- 2.0137 1.2124 0.7502 IR Inten -- 0.1524 2.1583 11.5092 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.06 0.10 -0.07 0.01 0.13 -0.08 0.02 0.10 2 6 0.06 0.21 0.02 0.10 0.02 -0.09 0.06 -0.01 -0.07 3 6 -0.12 -0.00 -0.13 -0.12 0.03 0.08 -0.09 0.02 0.09 4 6 -0.16 -0.01 -0.12 0.05 -0.03 -0.12 0.05 -0.02 -0.07 5 6 -0.07 -0.21 -0.01 -0.06 -0.03 0.05 -0.06 0.01 0.06 6 6 0.08 -0.07 0.11 0.11 -0.04 -0.07 0.07 -0.02 -0.06 7 1 0.05 0.14 0.04 0.19 -0.03 -0.18 0.23 -0.06 -0.25 8 6 0.04 -0.13 0.02 -0.13 0.02 0.13 -0.05 0.01 0.06 9 8 0.08 -0.08 0.06 0.04 0.02 -0.01 0.01 -0.01 -0.01 10 8 -0.08 0.08 0.06 0.04 0.02 0.01 -0.01 0.01 -0.01 11 6 -0.04 0.13 0.02 -0.13 0.02 -0.13 0.05 -0.01 0.06 12 6 0.07 0.21 -0.01 -0.06 -0.03 -0.05 0.06 -0.01 0.06 13 6 -0.08 0.07 0.11 0.11 -0.04 0.07 -0.07 0.02 -0.06 14 6 -0.12 0.06 0.10 -0.07 0.01 -0.13 0.08 -0.02 0.10 15 6 -0.06 -0.21 0.02 0.10 0.02 0.09 -0.06 0.01 -0.07 16 6 0.12 0.00 -0.13 -0.12 0.03 -0.08 0.09 -0.02 0.09 17 6 0.16 0.01 -0.12 0.05 -0.03 0.12 -0.05 0.02 -0.07 18 1 0.05 -0.13 -0.06 0.18 -0.03 0.21 -0.23 0.06 -0.27 19 1 0.08 0.26 -0.06 -0.16 -0.01 -0.15 0.02 0.01 0.01 20 1 -0.06 -0.21 0.04 0.23 -0.02 0.25 -0.27 0.07 -0.31 21 1 -0.00 0.23 0.01 -0.14 -0.02 -0.16 0.01 0.01 0.01 22 1 -0.05 -0.14 0.04 0.19 -0.03 0.18 -0.23 0.06 -0.25 23 8 0.03 -0.12 -0.05 0.03 0.01 0.05 -0.02 0.00 -0.01 24 8 -0.03 0.12 -0.05 0.03 0.01 -0.05 0.02 -0.00 -0.01 25 1 -0.05 0.13 -0.06 0.18 -0.03 -0.21 0.23 -0.06 -0.27 26 1 -0.08 -0.26 -0.06 -0.16 -0.01 0.15 -0.02 -0.01 0.01 27 1 0.06 0.21 0.04 0.23 -0.02 -0.25 0.27 -0.07 -0.31 28 1 0.00 -0.23 0.01 -0.14 -0.02 0.16 -0.01 -0.01 0.01 25 26 27 B B A Frequencies -- 705.6068 712.3411 713.2097 Red. masses -- 1.8777 3.7403 1.8838 Frc consts -- 0.5508 1.1182 0.5646 IR Inten -- 53.2826 47.4465 86.7204 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 0.01 0.06 -0.05 0.08 0.01 -0.01 -0.00 2 6 -0.02 -0.05 0.00 0.01 0.13 0.03 0.04 -0.00 -0.04 3 6 0.00 0.01 0.07 -0.09 -0.01 -0.07 0.00 -0.00 -0.01 4 6 0.04 0.01 0.03 -0.11 -0.01 -0.04 0.03 -0.01 -0.04 5 6 -0.02 0.06 0.04 -0.04 -0.11 0.01 0.01 -0.01 -0.01 6 6 -0.02 0.02 -0.04 0.04 -0.05 0.09 0.03 -0.01 -0.02 7 1 0.18 -0.08 -0.24 0.17 0.01 -0.10 -0.15 0.05 0.17 8 6 0.06 -0.00 -0.08 0.10 -0.05 -0.08 -0.11 0.03 0.12 9 8 -0.03 -0.03 -0.01 0.01 0.08 0.07 0.02 -0.01 -0.03 10 8 -0.03 -0.03 0.01 0.01 0.08 -0.07 -0.02 0.01 -0.03 11 6 0.06 -0.00 0.08 0.10 -0.05 0.08 0.11 -0.03 0.12 12 6 -0.02 0.06 -0.04 -0.04 -0.11 -0.01 -0.01 0.01 -0.01 13 6 -0.02 0.02 0.04 0.04 -0.05 -0.09 -0.03 0.01 -0.02 14 6 -0.07 0.03 -0.01 0.06 -0.05 -0.08 -0.01 0.01 -0.00 15 6 -0.02 -0.05 -0.00 0.01 0.13 -0.03 -0.04 0.00 -0.04 16 6 0.00 0.01 -0.07 -0.09 -0.01 0.07 -0.00 0.00 -0.01 17 6 0.04 0.01 -0.03 -0.11 -0.01 0.04 -0.03 0.01 -0.04 18 1 0.21 -0.09 0.22 0.11 0.03 0.18 0.15 -0.05 0.18 19 1 0.19 0.02 0.18 0.12 -0.22 0.24 0.24 -0.06 0.27 20 1 0.22 -0.12 0.27 0.19 0.07 0.17 0.19 -0.06 0.22 21 1 0.17 0.03 0.19 0.16 -0.22 0.19 0.23 -0.06 0.26 22 1 0.18 -0.08 0.24 0.17 0.01 0.10 0.15 -0.05 0.17 23 8 -0.02 -0.02 -0.03 -0.03 0.05 -0.02 -0.04 0.01 -0.03 24 8 -0.02 -0.02 0.03 -0.03 0.05 0.02 0.04 -0.01 -0.03 25 1 0.21 -0.09 -0.22 0.11 0.03 -0.18 -0.15 0.05 0.18 26 1 0.19 0.02 -0.18 0.12 -0.22 -0.24 -0.24 0.06 0.27 27 1 0.22 -0.12 -0.27 0.19 0.07 -0.17 -0.19 0.06 0.22 28 1 0.17 0.03 -0.19 0.16 -0.22 -0.19 -0.23 0.06 0.26 28 29 30 B A A Frequencies -- 805.9133 810.7343 855.4257 Red. masses -- 2.5848 2.7521 10.1367 Frc consts -- 0.9891 1.0658 4.3703 IR Inten -- 4.1991 4.9848 2.8138 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.00 -0.00 -0.00 0.01 -0.07 0.09 -0.07 2 6 0.06 -0.01 -0.06 -0.05 0.02 0.06 -0.03 -0.07 -0.00 3 6 0.00 -0.00 -0.01 -0.01 0.00 0.01 0.12 0.06 0.08 4 6 0.03 -0.01 -0.04 -0.03 0.01 0.03 0.10 0.02 0.06 5 6 -0.11 0.03 0.12 0.11 -0.03 -0.12 -0.02 -0.04 -0.00 6 6 0.03 -0.01 -0.03 -0.02 0.00 0.03 -0.05 0.06 -0.04 7 1 0.03 -0.01 -0.03 -0.03 0.01 0.04 -0.01 0.04 -0.10 8 6 0.12 -0.03 -0.12 -0.13 0.04 0.13 -0.13 -0.17 -0.04 9 8 -0.03 0.01 0.01 0.02 -0.00 -0.03 0.27 -0.16 0.21 10 8 -0.03 0.01 -0.01 -0.02 0.00 -0.03 -0.27 0.16 0.21 11 6 0.12 -0.03 0.12 0.13 -0.04 0.13 0.13 0.17 -0.04 12 6 -0.11 0.03 -0.12 -0.11 0.03 -0.12 0.02 0.04 -0.00 13 6 0.03 -0.01 0.03 0.02 -0.00 0.03 0.05 -0.06 -0.04 14 6 0.01 -0.00 0.00 0.00 0.00 0.01 0.07 -0.09 -0.07 15 6 0.06 -0.01 0.06 0.05 -0.02 0.06 0.03 0.07 -0.00 16 6 0.00 -0.00 0.01 0.01 -0.00 0.01 -0.12 -0.06 0.08 17 6 0.03 -0.01 0.04 0.03 -0.01 0.03 -0.10 -0.02 0.06 18 1 -0.01 0.00 -0.00 0.01 -0.00 0.01 -0.04 -0.03 0.14 19 1 -0.26 0.07 -0.29 -0.25 0.08 -0.29 -0.07 -0.24 0.07 20 1 -0.24 0.08 -0.28 -0.25 0.07 -0.28 0.02 0.07 -0.05 21 1 -0.23 0.06 -0.26 -0.23 0.08 -0.26 -0.09 -0.18 -0.11 22 1 0.03 -0.01 0.03 0.03 -0.01 0.04 0.01 -0.04 -0.10 23 8 -0.02 0.01 -0.04 -0.04 0.01 -0.03 0.18 -0.01 -0.20 24 8 -0.02 0.01 0.04 0.04 -0.01 -0.03 -0.18 0.01 -0.20 25 1 -0.01 0.00 0.00 -0.01 0.00 0.01 0.04 0.03 0.14 26 1 -0.26 0.07 0.29 0.25 -0.08 -0.29 0.07 0.24 0.07 27 1 -0.24 0.08 0.28 0.25 -0.07 -0.28 -0.02 -0.07 -0.05 28 1 -0.23 0.06 0.26 0.23 -0.08 -0.26 0.09 0.18 -0.11 31 32 33 B A B Frequencies -- 855.4910 860.7378 861.0526 Red. masses -- 6.8077 1.2554 1.3638 Frc consts -- 2.9355 0.5480 0.5957 IR Inten -- 69.3487 0.0030 5.3745 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 -0.06 0.03 -0.01 -0.04 -0.04 0.01 0.04 2 6 -0.01 -0.04 -0.01 0.00 -0.00 -0.00 -0.01 -0.00 0.00 3 6 0.04 0.04 0.07 -0.03 0.01 0.04 0.04 -0.00 -0.03 4 6 0.03 0.02 0.08 -0.03 0.01 0.04 0.04 -0.01 -0.03 5 6 -0.02 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 6 6 0.01 0.01 -0.04 0.03 -0.01 -0.04 -0.03 0.01 0.03 7 1 -0.16 0.08 0.14 -0.21 0.07 0.23 0.21 -0.06 -0.24 8 6 -0.10 -0.05 -0.11 -0.00 -0.00 -0.00 -0.02 -0.01 -0.01 9 8 0.19 -0.00 0.28 0.01 -0.00 0.01 0.03 0.00 0.04 10 8 0.19 -0.00 -0.28 -0.01 0.00 0.01 0.03 0.00 -0.04 11 6 -0.10 -0.05 0.11 0.00 0.00 -0.00 -0.02 -0.01 0.01 12 6 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 13 6 0.01 0.01 0.04 -0.03 0.01 -0.04 -0.03 0.01 -0.03 14 6 -0.00 0.02 0.06 -0.03 0.01 -0.04 -0.04 0.01 -0.04 15 6 -0.01 -0.04 0.01 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 16 6 0.04 0.04 -0.07 0.03 -0.01 0.04 0.04 -0.00 0.03 17 6 0.03 0.02 -0.08 0.03 -0.01 0.04 0.04 -0.01 0.03 18 1 0.24 -0.02 0.14 -0.23 0.07 -0.26 -0.21 0.07 -0.27 19 1 0.19 0.09 0.14 -0.22 0.06 -0.25 -0.21 0.09 -0.26 20 1 -0.09 -0.01 -0.02 0.02 -0.00 0.02 0.01 -0.01 0.02 21 1 -0.19 0.13 -0.20 0.25 -0.08 0.28 0.24 -0.06 0.28 22 1 -0.16 0.08 -0.14 0.21 -0.07 0.23 0.21 -0.06 0.24 23 8 -0.15 -0.00 0.14 0.00 -0.00 -0.01 -0.02 -0.00 0.02 24 8 -0.15 -0.00 -0.14 -0.00 0.00 -0.01 -0.02 -0.00 -0.02 25 1 0.24 -0.02 -0.14 0.23 -0.07 -0.26 -0.21 0.07 0.27 26 1 0.19 0.09 -0.14 0.22 -0.06 -0.25 -0.21 0.09 0.26 27 1 -0.09 -0.01 0.02 -0.02 0.00 0.02 0.01 -0.01 -0.02 28 1 -0.19 0.13 0.20 -0.25 0.08 0.28 0.24 -0.06 -0.28 34 35 36 A B A Frequencies -- 944.1072 956.9101 957.4138 Red. masses -- 11.2158 1.4348 1.4536 Frc consts -- 5.8901 0.7741 0.7850 IR Inten -- 11.0344 0.9784 0.7566 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.11 0.08 -0.01 0.00 0.01 0.01 -0.01 -0.01 2 6 -0.00 0.01 -0.03 0.05 -0.01 -0.05 -0.05 0.01 0.05 3 6 -0.07 -0.04 -0.05 0.01 -0.00 -0.01 -0.01 0.00 0.01 4 6 -0.02 -0.00 0.01 -0.05 0.01 0.06 0.05 -0.01 -0.06 5 6 0.00 0.09 -0.02 0.03 -0.01 -0.04 -0.03 0.01 0.04 6 6 0.06 -0.03 0.08 -0.04 0.01 0.05 0.04 -0.01 -0.04 7 1 0.15 -0.07 0.00 0.23 -0.07 -0.26 -0.23 0.07 0.26 8 6 -0.09 0.21 -0.14 -0.02 0.01 0.02 0.02 0.00 -0.03 9 8 0.28 0.39 0.11 0.00 -0.00 -0.01 0.01 0.02 0.01 10 8 -0.28 -0.39 0.11 0.00 -0.00 0.01 -0.01 -0.02 0.01 11 6 0.09 -0.21 -0.14 -0.02 0.01 -0.02 -0.02 -0.00 -0.03 12 6 -0.00 -0.09 -0.02 0.03 -0.01 0.04 0.03 -0.01 0.04 13 6 -0.06 0.03 0.08 -0.04 0.01 -0.05 -0.04 0.01 -0.04 14 6 -0.06 0.11 0.08 -0.01 0.00 -0.01 -0.01 0.01 -0.01 15 6 0.00 -0.01 -0.03 0.05 -0.01 0.05 0.05 -0.01 0.05 16 6 0.07 0.04 -0.05 0.01 -0.00 0.01 0.01 -0.00 0.01 17 6 0.02 0.00 0.01 -0.05 0.01 -0.06 -0.05 0.01 -0.06 18 1 -0.09 0.00 -0.08 0.27 -0.08 0.31 0.27 -0.08 0.31 19 1 0.09 0.06 -0.02 -0.05 0.01 -0.05 -0.04 0.02 -0.05 20 1 0.14 -0.04 0.03 -0.27 0.08 -0.31 -0.26 0.08 -0.31 21 1 0.03 0.22 0.03 0.04 -0.01 0.05 0.04 -0.00 0.05 22 1 -0.15 0.07 0.00 0.23 -0.07 0.26 0.23 -0.07 0.26 23 8 0.06 0.06 -0.05 0.01 -0.00 0.00 0.01 0.00 0.00 24 8 -0.06 -0.06 -0.05 0.01 -0.00 -0.00 -0.01 -0.00 0.00 25 1 0.09 -0.00 -0.08 0.27 -0.08 -0.31 -0.27 0.08 0.31 26 1 -0.09 -0.06 -0.02 -0.05 0.01 0.05 0.04 -0.02 -0.05 27 1 -0.14 0.04 0.03 -0.27 0.08 0.31 0.26 -0.08 -0.31 28 1 -0.03 -0.22 0.03 0.04 -0.01 -0.05 -0.04 0.00 0.05 37 38 39 B A B Frequencies -- 992.7860 992.8499 1009.4685 Red. masses -- 1.3814 1.3810 1.3300 Frc consts -- 0.8022 0.8021 0.7985 IR Inten -- 0.2649 0.0596 5.3411 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.04 -0.03 0.01 0.04 -0.05 0.02 0.04 2 6 0.01 -0.00 -0.01 -0.01 0.00 0.01 0.04 -0.02 -0.05 3 6 -0.05 0.01 0.05 0.05 -0.01 -0.05 -0.03 0.01 0.04 4 6 0.04 -0.01 -0.05 -0.04 0.01 0.05 0.01 -0.00 -0.02 5 6 0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.01 -0.01 0.01 6 6 -0.05 0.01 0.05 0.05 -0.01 -0.05 0.03 -0.01 -0.03 7 1 0.25 -0.08 -0.28 -0.25 0.08 0.28 -0.17 0.05 0.20 8 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.02 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 10 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 11 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.02 -0.00 12 6 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.01 -0.01 -0.01 13 6 -0.05 0.01 -0.05 -0.05 0.01 -0.05 0.03 -0.01 0.03 14 6 0.03 -0.01 0.04 0.03 -0.01 0.04 -0.05 0.02 -0.04 15 6 0.01 -0.00 0.01 0.01 -0.00 0.01 0.04 -0.02 0.05 16 6 -0.05 0.01 -0.05 -0.05 0.01 -0.05 -0.03 0.01 -0.04 17 6 0.04 -0.01 0.05 0.04 -0.01 0.05 0.01 -0.00 0.02 18 1 -0.21 0.07 -0.24 -0.21 0.07 -0.24 -0.10 0.04 -0.12 19 1 0.25 -0.08 0.28 0.25 -0.08 0.28 0.20 -0.06 0.22 20 1 -0.07 0.02 -0.08 -0.07 0.02 -0.08 -0.25 0.07 -0.29 21 1 -0.18 0.06 -0.20 -0.18 0.05 -0.20 0.25 -0.07 0.29 22 1 0.25 -0.08 0.28 0.25 -0.08 0.28 -0.17 0.05 -0.20 23 8 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 24 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 25 1 -0.21 0.07 0.24 0.21 -0.07 -0.24 -0.10 0.04 0.12 26 1 0.25 -0.08 -0.28 -0.25 0.08 0.28 0.20 -0.06 -0.22 27 1 -0.07 0.02 0.08 0.07 -0.02 -0.08 -0.25 0.07 0.29 28 1 -0.18 0.06 0.20 0.18 -0.05 -0.20 0.25 -0.07 -0.29 40 41 42 A B B Frequencies -- 1009.5377 1012.3770 1021.0015 Red. masses -- 1.3187 8.1082 6.2000 Frc consts -- 0.7918 4.8962 3.8080 IR Inten -- 0.0307 580.9865 4.6327 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.05 0.10 -0.17 0.15 -0.00 -0.01 0.01 2 6 -0.04 0.02 0.05 -0.01 -0.00 -0.03 0.09 0.28 -0.00 3 6 0.03 -0.01 -0.04 -0.14 -0.03 -0.09 -0.01 -0.01 -0.00 4 6 -0.01 0.00 0.02 0.02 -0.02 0.01 0.13 -0.19 0.16 5 6 0.01 -0.00 -0.01 0.03 0.19 -0.02 -0.00 -0.00 0.00 6 6 -0.03 0.01 0.03 0.04 0.01 0.02 -0.20 -0.09 -0.16 7 1 0.17 -0.06 -0.20 -0.01 0.12 0.05 -0.23 -0.10 -0.15 8 6 -0.01 0.00 0.01 -0.08 0.33 -0.18 0.00 0.02 -0.01 9 8 0.00 -0.00 -0.00 0.04 -0.16 0.04 0.00 0.00 -0.00 10 8 -0.00 0.00 -0.00 0.04 -0.16 -0.04 0.00 0.00 0.00 11 6 0.01 -0.00 0.01 -0.08 0.33 0.18 0.00 0.02 0.01 12 6 -0.01 0.00 -0.01 0.03 0.19 0.02 -0.00 -0.00 -0.00 13 6 0.03 -0.01 0.03 0.04 0.01 -0.02 -0.20 -0.09 0.16 14 6 -0.04 0.01 -0.05 0.10 -0.17 -0.15 -0.00 -0.01 -0.01 15 6 0.04 -0.02 0.05 -0.01 -0.00 0.03 0.09 0.28 0.00 16 6 -0.03 0.01 -0.04 -0.14 -0.03 0.09 -0.01 -0.01 0.00 17 6 0.01 -0.00 0.02 0.02 -0.02 -0.01 0.13 -0.19 -0.16 18 1 -0.10 0.03 -0.12 -0.07 -0.04 -0.03 0.12 -0.19 -0.18 19 1 0.19 -0.06 0.22 -0.08 -0.00 0.19 0.02 -0.05 -0.00 20 1 -0.25 0.07 -0.28 -0.19 0.04 0.05 0.08 0.29 -0.01 21 1 0.25 -0.08 0.28 0.11 -0.27 -0.05 -0.02 -0.04 0.03 22 1 -0.17 0.06 -0.20 -0.01 0.12 -0.05 -0.23 -0.10 0.15 23 8 -0.00 0.00 -0.00 0.00 -0.07 -0.02 0.00 0.00 -0.00 24 8 0.00 -0.00 -0.00 0.00 -0.07 0.02 0.00 0.00 0.00 25 1 0.10 -0.03 -0.12 -0.07 -0.04 0.03 0.12 -0.19 0.18 26 1 -0.19 0.06 0.22 -0.08 -0.00 -0.19 0.02 -0.05 0.00 27 1 0.25 -0.07 -0.28 -0.19 0.04 -0.05 0.08 0.29 0.01 28 1 -0.25 0.08 0.28 0.11 -0.27 0.05 -0.02 -0.04 -0.03 43 44 45 A A B Frequencies -- 1021.3164 1044.3026 1053.2813 Red. masses -- 6.2030 4.3008 2.0648 Frc consts -- 3.8122 2.7635 1.3496 IR Inten -- 0.0000 13.6505 20.5863 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.00 -0.11 0.11 -0.13 -0.08 0.02 -0.07 2 6 0.09 0.28 -0.00 0.03 0.05 0.02 0.02 0.08 -0.00 3 6 -0.01 -0.01 0.00 0.12 -0.01 0.11 0.08 -0.02 0.08 4 6 0.13 -0.19 0.16 -0.06 0.02 -0.05 -0.05 -0.01 -0.04 5 6 -0.00 -0.00 0.00 -0.01 -0.09 0.01 0.00 0.02 -0.01 6 6 -0.20 -0.09 -0.16 0.02 -0.04 0.03 0.05 -0.03 0.05 7 1 -0.23 -0.11 -0.14 0.05 -0.29 0.13 0.07 -0.26 0.14 8 6 0.00 0.01 -0.00 0.03 -0.12 0.07 -0.01 0.06 -0.03 9 8 0.01 0.03 -0.00 0.02 0.16 -0.04 0.01 -0.03 0.01 10 8 -0.01 -0.03 -0.00 -0.02 -0.16 -0.04 0.01 -0.03 -0.01 11 6 -0.00 -0.01 -0.00 -0.03 0.12 0.07 -0.01 0.06 0.03 12 6 0.00 0.00 0.00 0.01 0.09 0.01 0.00 0.02 0.01 13 6 0.20 0.09 -0.16 -0.02 0.04 0.03 0.05 -0.03 -0.05 14 6 0.00 0.01 0.00 0.11 -0.11 -0.13 -0.08 0.02 0.07 15 6 -0.09 -0.28 -0.00 -0.03 -0.05 0.02 0.02 0.08 0.00 16 6 0.01 0.01 0.00 -0.12 0.01 0.11 0.08 -0.02 -0.08 17 6 -0.13 0.19 0.16 0.06 -0.02 -0.05 -0.05 -0.01 0.04 18 1 -0.12 0.18 0.18 0.11 0.05 -0.08 -0.22 -0.21 0.13 19 1 -0.02 0.05 0.01 -0.15 0.26 0.20 0.12 -0.26 -0.17 20 1 -0.08 -0.29 0.02 -0.11 -0.04 0.08 -0.00 0.09 0.03 21 1 0.02 0.03 -0.04 0.22 0.01 -0.19 -0.26 -0.20 0.17 22 1 0.23 0.11 -0.14 -0.05 0.29 0.13 0.07 -0.26 -0.14 23 8 -0.00 -0.00 0.00 -0.01 -0.03 -0.00 0.00 -0.01 -0.01 24 8 0.00 0.00 0.00 0.01 0.03 -0.00 0.00 -0.01 0.01 25 1 0.12 -0.18 0.18 -0.11 -0.05 -0.08 -0.22 -0.21 -0.13 26 1 0.02 -0.05 0.01 0.15 -0.26 0.20 0.12 -0.26 0.17 27 1 0.08 0.29 0.02 0.11 0.04 0.08 -0.00 0.09 -0.03 28 1 -0.02 -0.03 -0.04 -0.22 -0.01 -0.19 -0.26 -0.20 -0.17 46 47 48 A B A Frequencies -- 1057.0819 1107.8793 1110.2228 Red. masses -- 2.6228 1.6000 1.6735 Frc consts -- 1.7268 1.1571 1.2153 IR Inten -- 20.2600 9.0506 0.2365 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.03 0.01 -0.04 0.02 0.01 -0.03 0.02 2 6 -0.01 -0.08 0.02 -0.04 0.01 -0.04 -0.04 0.00 -0.04 3 6 -0.06 0.01 -0.06 0.05 0.04 0.03 0.05 0.04 0.04 4 6 0.04 0.03 0.03 0.00 -0.08 0.02 0.00 -0.08 0.02 5 6 -0.00 -0.07 0.01 -0.03 -0.03 -0.02 -0.04 -0.04 -0.02 6 6 -0.05 0.02 -0.05 0.04 0.07 0.02 0.03 0.07 0.01 7 1 -0.08 0.19 -0.12 0.00 0.39 -0.11 -0.00 0.41 -0.12 8 6 0.03 -0.13 0.07 0.01 -0.02 0.01 0.01 -0.03 0.02 9 8 0.01 0.11 -0.04 -0.01 0.01 -0.01 -0.00 0.03 -0.01 10 8 -0.01 -0.11 -0.04 -0.01 0.01 0.01 0.00 -0.03 -0.01 11 6 -0.03 0.13 0.07 0.01 -0.02 -0.01 -0.01 0.03 0.02 12 6 0.00 0.07 0.01 -0.03 -0.03 0.02 0.04 0.04 -0.02 13 6 0.05 -0.02 -0.05 0.04 0.07 -0.02 -0.03 -0.07 0.01 14 6 -0.05 -0.03 0.03 0.01 -0.04 -0.02 -0.01 0.03 0.02 15 6 0.01 0.08 0.02 -0.04 0.01 0.04 0.04 -0.00 -0.04 16 6 0.06 -0.01 -0.06 0.05 0.04 -0.03 -0.05 -0.04 0.04 17 6 -0.04 -0.03 0.03 0.00 -0.08 -0.02 -0.00 0.08 0.02 18 1 -0.24 -0.27 0.13 -0.14 -0.25 0.05 0.12 0.23 -0.04 19 1 0.09 -0.20 -0.13 0.04 0.21 0.03 -0.04 -0.21 -0.02 20 1 -0.07 0.11 0.09 -0.27 0.08 0.26 0.27 -0.07 -0.26 21 1 -0.24 -0.26 0.14 -0.08 -0.15 0.03 0.08 0.14 -0.03 22 1 0.08 -0.19 -0.12 0.00 0.39 0.11 0.00 -0.41 -0.12 23 8 -0.00 -0.03 -0.00 0.01 0.01 -0.01 -0.01 -0.01 0.01 24 8 0.00 0.03 -0.00 0.01 0.01 0.01 0.01 0.01 0.01 25 1 0.24 0.27 0.13 -0.14 -0.25 -0.05 -0.12 -0.23 -0.04 26 1 -0.09 0.20 -0.13 0.04 0.21 -0.03 0.04 0.21 -0.02 27 1 0.07 -0.11 0.09 -0.27 0.08 -0.26 -0.27 0.07 -0.26 28 1 0.24 0.26 0.14 -0.08 -0.15 -0.03 -0.08 -0.14 -0.03 49 50 51 B A B Frequencies -- 1186.6905 1186.8320 1201.4125 Red. masses -- 1.1389 1.1369 1.2073 Frc consts -- 0.9450 0.9435 1.0267 IR Inten -- 4.4053 0.2887 133.8335 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.02 0.03 0.03 0.02 0.02 0.01 0.02 2 6 0.04 -0.01 0.04 -0.04 0.01 -0.04 0.01 0.01 0.00 3 6 -0.00 0.03 -0.01 0.00 -0.03 0.01 -0.01 0.03 -0.02 4 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.03 -0.01 5 6 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.01 0.05 -0.00 6 6 -0.00 0.01 -0.01 0.00 -0.01 0.01 0.01 -0.02 0.01 7 1 -0.02 0.17 -0.07 0.02 -0.15 0.06 0.04 -0.33 0.13 8 6 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.03 0.01 9 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 10 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 11 6 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.03 -0.01 12 6 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.01 0.05 0.00 13 6 -0.00 0.01 0.01 -0.00 0.01 0.01 0.01 -0.02 -0.01 14 6 -0.03 -0.03 0.02 -0.03 -0.03 0.02 0.02 0.01 -0.02 15 6 0.04 -0.01 -0.04 0.04 -0.01 -0.04 0.01 0.01 -0.00 16 6 -0.00 0.03 0.01 -0.00 0.03 0.01 -0.01 0.03 0.02 17 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.03 0.01 18 1 -0.03 -0.04 0.02 -0.04 -0.05 0.02 -0.25 -0.31 0.13 19 1 -0.03 0.26 0.10 -0.03 0.27 0.10 -0.05 0.35 0.13 20 1 0.34 -0.10 -0.32 0.34 -0.10 -0.32 0.04 -0.00 -0.04 21 1 -0.23 -0.28 0.13 -0.23 -0.28 0.13 0.14 0.14 -0.08 22 1 -0.02 0.17 0.07 -0.02 0.15 0.06 0.04 -0.33 -0.13 23 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 24 8 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 25 1 -0.03 -0.04 -0.02 0.04 0.05 0.02 -0.25 -0.31 -0.13 26 1 -0.03 0.26 -0.10 0.03 -0.27 0.10 -0.05 0.35 -0.13 27 1 0.34 -0.10 0.32 -0.34 0.10 -0.32 0.04 -0.00 0.04 28 1 -0.23 -0.28 -0.13 0.23 0.28 0.13 0.14 0.14 0.08 52 53 54 A B A Frequencies -- 1204.6388 1237.9112 1246.1253 Red. masses -- 1.1635 4.0283 4.6235 Frc consts -- 0.9948 3.6371 4.2301 IR Inten -- 0.9137 462.5009 18.1932 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.02 0.01 -0.08 0.03 0.01 -0.08 0.03 2 6 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.01 -0.00 3 6 0.01 -0.04 0.02 -0.05 -0.07 -0.03 -0.06 -0.06 -0.03 4 6 0.02 0.04 0.01 0.03 0.04 0.01 0.02 0.03 0.01 5 6 -0.01 -0.03 0.00 0.08 0.24 0.00 0.10 0.26 0.02 6 6 -0.01 0.03 -0.01 0.00 0.07 -0.02 -0.00 0.07 -0.02 7 1 -0.04 0.32 -0.12 0.01 0.04 -0.00 0.02 -0.02 0.02 8 6 -0.00 0.02 -0.01 0.03 -0.18 0.08 0.03 -0.22 0.10 9 8 -0.00 -0.01 0.00 0.00 0.04 0.01 0.00 0.01 -0.02 10 8 0.00 0.01 0.00 0.00 0.04 -0.01 -0.00 -0.01 -0.02 11 6 0.00 -0.02 -0.01 0.03 -0.18 -0.08 -0.03 0.22 0.10 12 6 0.01 0.03 0.00 0.08 0.24 -0.00 -0.10 -0.26 0.02 13 6 0.01 -0.03 -0.01 0.00 0.07 0.02 0.00 -0.07 -0.02 14 6 0.02 0.02 -0.02 0.01 -0.08 -0.03 -0.01 0.08 0.03 15 6 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 16 6 -0.01 0.04 0.02 -0.05 -0.07 0.03 0.06 0.06 -0.03 17 6 -0.02 -0.04 0.01 0.03 0.04 -0.01 -0.02 -0.03 0.01 18 1 -0.24 -0.29 0.13 -0.08 -0.09 0.05 0.16 0.18 -0.10 19 1 -0.04 0.36 0.13 -0.02 -0.39 -0.09 0.03 0.35 0.07 20 1 0.03 -0.00 -0.02 -0.04 0.02 0.04 0.06 -0.03 -0.06 21 1 0.16 0.18 -0.09 -0.21 -0.36 0.09 0.17 0.31 -0.07 22 1 0.04 -0.32 -0.12 0.01 0.04 0.00 -0.02 0.02 0.02 23 8 -0.00 0.00 0.00 -0.05 -0.00 0.05 0.05 -0.00 -0.05 24 8 0.00 -0.00 0.00 -0.05 -0.00 -0.05 -0.05 0.00 -0.05 25 1 0.24 0.29 0.13 -0.08 -0.09 -0.05 -0.16 -0.18 -0.10 26 1 0.04 -0.36 0.13 -0.02 -0.39 0.09 -0.03 -0.35 0.07 27 1 -0.03 0.00 -0.02 -0.04 0.02 -0.04 -0.06 0.03 -0.06 28 1 -0.16 -0.18 -0.09 -0.21 -0.36 -0.09 -0.17 -0.31 -0.07 55 56 57 B A B Frequencies -- 1333.8994 1335.0969 1358.8122 Red. masses -- 4.9128 5.0694 1.4424 Frc consts -- 5.1502 5.3239 1.5691 IR Inten -- 9.1117 0.8207 5.9268 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.11 -0.06 -0.11 -0.11 -0.07 0.00 0.02 -0.00 2 6 0.10 -0.03 0.09 0.10 -0.03 0.09 -0.05 0.02 -0.05 3 6 -0.03 0.15 -0.07 -0.03 0.16 -0.06 -0.01 -0.02 -0.00 4 6 -0.09 -0.09 -0.06 -0.10 -0.10 -0.06 0.03 0.06 0.01 5 6 0.18 -0.05 0.17 0.17 -0.06 0.17 0.03 -0.01 0.03 6 6 -0.03 0.12 -0.05 -0.02 0.12 -0.05 -0.01 -0.08 0.02 7 1 -0.03 0.13 -0.06 -0.02 0.13 -0.06 -0.06 0.37 -0.15 8 6 -0.01 0.02 -0.01 -0.01 0.04 -0.02 -0.00 0.01 -0.01 9 8 0.00 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 10 8 0.00 0.01 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 11 6 -0.01 0.02 0.01 0.01 -0.04 -0.02 -0.00 0.01 0.01 12 6 0.18 -0.05 -0.17 -0.17 0.06 0.17 0.03 -0.01 -0.03 13 6 -0.03 0.12 0.05 0.02 -0.12 -0.05 -0.01 -0.08 -0.02 14 6 -0.11 -0.11 0.06 0.11 0.11 -0.07 0.00 0.02 0.00 15 6 0.10 -0.03 -0.09 -0.10 0.03 0.09 -0.05 0.02 0.05 16 6 -0.03 0.15 0.07 0.03 -0.16 -0.06 -0.01 -0.02 0.00 17 6 -0.09 -0.09 0.06 0.10 0.10 -0.06 0.03 0.06 -0.01 18 1 -0.10 -0.10 0.06 0.08 0.08 -0.05 -0.27 -0.30 0.15 19 1 0.02 -0.33 -0.11 -0.03 0.32 0.11 0.01 -0.18 -0.06 20 1 -0.10 0.03 0.10 0.10 -0.03 -0.10 0.16 -0.04 -0.15 21 1 0.21 0.28 -0.11 -0.22 -0.29 0.11 0.13 0.17 -0.07 22 1 -0.03 0.13 0.06 0.02 -0.13 -0.06 -0.06 0.37 0.15 23 8 -0.01 -0.02 0.01 0.01 0.02 -0.01 -0.00 -0.00 0.00 24 8 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 25 1 -0.10 -0.10 -0.06 -0.08 -0.08 -0.05 -0.27 -0.30 -0.15 26 1 0.02 -0.33 0.11 0.03 -0.32 0.11 0.01 -0.18 0.06 27 1 -0.10 0.03 -0.10 -0.10 0.03 -0.10 0.16 -0.04 0.15 28 1 0.21 0.28 0.11 0.22 0.29 0.11 0.13 0.17 0.07 58 59 60 A B A Frequencies -- 1358.9744 1485.7184 1486.1722 Red. masses -- 1.4334 2.1811 2.1894 Frc consts -- 1.5597 2.8366 2.8491 IR Inten -- 2.9734 24.7577 8.8835 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.00 -0.03 -0.10 0.00 -0.03 -0.10 0.00 2 6 -0.05 0.02 -0.04 -0.06 0.02 -0.06 -0.07 0.02 -0.06 3 6 -0.01 -0.02 -0.00 0.03 0.10 -0.00 0.03 0.10 -0.00 4 6 0.03 0.06 0.01 0.02 -0.06 0.03 0.02 -0.06 0.03 5 6 0.04 -0.01 0.03 -0.08 0.03 -0.08 -0.08 0.03 -0.08 6 6 -0.01 -0.08 0.02 0.05 0.05 0.03 0.05 0.05 0.03 7 1 -0.06 0.37 -0.15 0.07 -0.09 0.09 0.07 -0.09 0.09 8 6 -0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.02 0.01 9 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 0.00 -0.01 -0.01 0.00 -0.02 -0.01 -0.00 0.02 0.01 12 6 -0.04 0.01 0.03 -0.08 0.03 0.08 0.08 -0.03 -0.08 13 6 0.01 0.08 0.02 0.05 0.05 -0.03 -0.05 -0.05 0.03 14 6 -0.00 -0.02 -0.00 -0.03 -0.10 -0.00 0.03 0.10 0.00 15 6 0.05 -0.02 -0.04 -0.06 0.02 0.06 0.07 -0.02 -0.06 16 6 0.01 0.02 -0.00 0.03 0.10 0.00 -0.03 -0.10 -0.00 17 6 -0.03 -0.06 0.01 0.02 -0.06 -0.03 -0.02 0.06 0.03 18 1 0.27 0.29 -0.15 0.11 0.03 -0.09 -0.11 -0.03 0.09 19 1 -0.01 0.18 0.06 0.08 -0.28 -0.14 -0.08 0.28 0.14 20 1 -0.16 0.04 0.15 0.32 -0.10 -0.31 -0.32 0.10 0.31 21 1 -0.13 -0.18 0.07 0.21 0.17 -0.13 -0.20 -0.17 0.13 22 1 0.06 -0.37 -0.15 0.07 -0.09 -0.09 -0.07 0.09 0.09 23 8 0.00 0.00 -0.00 0.01 0.01 -0.01 -0.01 -0.01 0.01 24 8 -0.00 -0.00 -0.00 0.01 0.01 0.01 0.01 0.01 0.01 25 1 -0.27 -0.29 -0.15 0.11 0.03 0.09 0.11 0.03 0.09 26 1 0.01 -0.18 0.06 0.08 -0.28 0.14 0.08 -0.28 0.14 27 1 0.16 -0.04 0.15 0.32 -0.10 0.31 0.32 -0.10 0.31 28 1 0.13 0.18 0.07 0.21 0.17 0.13 0.20 0.17 0.13 61 62 63 B A B Frequencies -- 1528.1113 1528.3433 1620.6442 Red. masses -- 2.1279 2.1347 5.3694 Frc consts -- 2.9277 2.9378 8.3091 IR Inten -- 1.1759 0.3836 9.0944 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.06 -0.05 0.07 0.06 0.05 -0.11 -0.01 -0.10 2 6 0.02 0.07 0.00 -0.02 -0.07 0.00 0.18 -0.05 0.17 3 6 0.03 -0.09 0.05 -0.03 0.09 -0.05 -0.09 0.07 -0.10 4 6 -0.06 -0.04 -0.04 0.06 0.04 0.04 0.12 0.05 0.09 5 6 0.02 0.09 -0.00 -0.02 -0.09 0.00 -0.14 0.04 -0.14 6 6 0.04 -0.06 0.05 -0.04 0.06 -0.05 0.07 -0.09 0.09 7 1 -0.00 0.30 -0.08 0.00 -0.30 0.08 0.04 0.20 -0.02 8 6 0.00 -0.02 0.01 -0.00 0.02 -0.01 -0.01 -0.02 -0.00 9 8 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 11 6 0.00 -0.02 -0.01 0.00 -0.02 -0.01 -0.01 -0.02 0.00 12 6 0.02 0.09 0.00 0.02 0.09 0.00 -0.14 0.04 0.14 13 6 0.04 -0.06 -0.05 0.04 -0.06 -0.05 0.07 -0.09 -0.09 14 6 -0.07 -0.06 0.05 -0.07 -0.06 0.05 -0.11 -0.01 0.10 15 6 0.02 0.07 -0.00 0.02 0.07 0.00 0.18 -0.05 -0.17 16 6 0.03 -0.09 -0.05 0.03 -0.09 -0.05 -0.09 0.07 0.10 17 6 -0.06 -0.04 0.04 -0.06 -0.04 0.04 0.12 0.05 -0.09 18 1 0.18 0.27 -0.09 0.18 0.27 -0.09 -0.09 -0.22 0.02 19 1 -0.01 0.32 0.10 -0.01 0.32 0.09 -0.08 -0.16 0.03 20 1 0.03 0.08 -0.00 0.03 0.08 -0.00 -0.27 0.08 0.26 21 1 0.19 0.27 -0.10 0.19 0.27 -0.10 0.02 0.17 0.03 22 1 -0.00 0.30 0.08 -0.00 0.30 0.08 0.04 0.20 0.02 23 8 -0.01 -0.00 0.01 -0.01 -0.00 0.01 0.02 0.01 -0.01 24 8 -0.01 -0.00 -0.01 0.01 0.00 0.01 0.02 0.01 0.01 25 1 0.18 0.27 0.09 -0.18 -0.27 -0.09 -0.09 -0.22 -0.02 26 1 -0.01 0.32 -0.10 0.01 -0.32 0.09 -0.08 -0.16 -0.03 27 1 0.03 0.08 0.00 -0.03 -0.08 -0.00 -0.27 0.08 -0.26 28 1 0.19 0.27 0.10 -0.19 -0.27 -0.10 0.02 0.17 -0.03 64 65 66 A B A Frequencies -- 1620.8483 1640.0788 1640.1713 Red. masses -- 5.3780 5.2855 5.2869 Frc consts -- 8.3244 8.3766 8.3797 IR Inten -- 0.8591 31.6019 0.0550 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.01 -0.10 -0.09 -0.18 -0.03 -0.09 -0.17 -0.03 2 6 0.18 -0.05 0.17 0.02 0.10 -0.00 0.02 0.10 -0.01 3 6 -0.09 0.06 -0.10 -0.02 -0.19 0.03 -0.02 -0.19 0.04 4 6 0.12 0.05 0.09 0.09 0.18 0.03 0.09 0.18 0.03 5 6 -0.14 0.04 -0.14 -0.04 -0.13 0.00 -0.04 -0.13 0.00 6 6 0.07 -0.09 0.09 0.02 0.21 -0.04 0.02 0.21 -0.04 7 1 0.04 0.20 -0.02 0.08 -0.25 0.14 0.08 -0.25 0.14 8 6 -0.01 -0.03 -0.00 0.01 0.01 0.00 0.00 0.01 0.00 9 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 8 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 0.01 0.03 -0.00 0.01 0.01 -0.00 -0.00 -0.01 0.00 12 6 0.14 -0.04 -0.14 -0.04 -0.13 -0.00 0.04 0.13 0.00 13 6 -0.07 0.09 0.09 0.02 0.21 0.04 -0.02 -0.21 -0.04 14 6 0.11 0.01 -0.10 -0.09 -0.18 0.03 0.09 0.17 -0.03 15 6 -0.18 0.05 0.17 0.02 0.10 0.00 -0.02 -0.10 -0.01 16 6 0.09 -0.06 -0.10 -0.02 -0.19 -0.03 0.02 0.19 0.04 17 6 -0.12 -0.05 0.09 0.09 0.18 -0.03 -0.09 -0.18 0.03 18 1 0.10 0.22 -0.02 -0.20 -0.17 0.13 0.20 0.17 -0.13 19 1 0.08 0.15 -0.03 -0.07 0.21 0.11 0.07 -0.21 -0.11 20 1 0.27 -0.08 -0.26 0.04 0.10 -0.01 -0.04 -0.10 0.01 21 1 -0.02 -0.17 -0.02 0.17 0.13 -0.12 -0.17 -0.13 0.12 22 1 -0.04 -0.20 -0.02 0.08 -0.25 -0.14 -0.08 0.25 0.14 23 8 -0.02 -0.02 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 24 8 0.02 0.02 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 25 1 -0.10 -0.22 -0.02 -0.20 -0.17 -0.13 -0.20 -0.17 -0.13 26 1 -0.08 -0.15 -0.03 -0.07 0.21 -0.11 -0.07 0.21 -0.11 27 1 -0.27 0.08 -0.26 0.04 0.10 0.01 0.04 0.10 0.01 28 1 0.02 0.17 -0.02 0.17 0.13 0.12 0.17 0.13 0.12 67 68 69 B A B Frequencies -- 1802.9447 1826.8558 3166.4353 Red. masses -- 13.0517 13.0269 1.0864 Frc consts -- 24.9967 25.6153 6.4175 IR Inten -- 329.0099 134.5567 0.6310 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.02 -0.02 2 6 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.01 -0.04 0.00 3 6 -0.00 0.02 -0.01 -0.00 0.02 -0.01 0.02 0.01 0.02 4 6 0.01 -0.02 0.01 0.01 -0.01 0.01 -0.00 0.00 -0.00 5 6 -0.05 -0.04 -0.04 -0.06 -0.03 -0.04 0.00 0.00 0.00 6 6 0.01 -0.02 0.02 0.02 -0.01 0.02 0.00 0.00 0.00 7 1 0.02 0.05 -0.00 0.02 0.05 0.00 -0.06 -0.02 -0.05 8 6 0.41 0.27 0.32 0.41 0.26 0.33 0.00 -0.00 0.00 9 8 -0.01 -0.02 -0.02 -0.03 -0.01 -0.01 0.00 0.00 -0.00 10 8 -0.01 -0.02 0.02 0.03 0.01 -0.01 0.00 0.00 0.00 11 6 0.41 0.27 -0.32 -0.41 -0.26 0.33 0.00 -0.00 -0.00 12 6 -0.05 -0.04 0.04 0.06 0.03 -0.04 0.00 0.00 -0.00 13 6 0.01 -0.02 -0.02 -0.02 0.01 0.02 0.00 0.00 -0.00 14 6 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.02 0.02 15 6 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.01 -0.04 -0.00 16 6 -0.00 0.02 0.01 0.00 -0.02 -0.01 0.02 0.01 -0.02 17 6 0.01 -0.02 -0.01 -0.01 0.01 0.01 -0.00 0.00 0.00 18 1 0.02 -0.01 -0.01 -0.01 0.02 0.02 0.03 -0.04 -0.04 19 1 0.00 -0.02 -0.01 0.00 0.02 0.01 -0.25 -0.10 0.19 20 1 -0.01 -0.00 0.01 0.01 0.00 -0.01 0.15 0.50 0.00 21 1 0.01 0.02 0.00 -0.01 -0.03 0.00 0.16 -0.22 -0.20 22 1 0.02 0.05 0.00 -0.02 -0.05 0.00 -0.06 -0.02 0.05 23 8 -0.27 -0.15 0.22 0.27 0.14 -0.22 -0.00 0.00 0.00 24 8 -0.27 -0.15 -0.22 -0.27 -0.14 -0.22 -0.00 0.00 -0.00 25 1 0.02 -0.01 0.01 0.01 -0.02 0.02 0.03 -0.04 0.04 26 1 0.00 -0.02 0.01 -0.00 -0.02 0.01 -0.25 -0.10 -0.19 27 1 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 0.15 0.50 -0.00 28 1 0.01 0.02 -0.00 0.01 0.03 0.00 0.16 -0.22 0.20 70 71 72 A B A Frequencies -- 3166.4412 3178.4458 3178.4500 Red. masses -- 1.0864 1.0897 1.0897 Frc consts -- 6.4175 6.4862 6.4863 IR Inten -- 0.0002 10.0589 8.7579 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.02 -0.02 0.03 -0.02 0.02 -0.03 0.02 2 6 0.01 0.04 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 6 -0.02 -0.01 -0.02 -0.03 -0.01 -0.02 0.03 0.01 0.02 4 6 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.01 -0.01 5 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 6 6 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.01 -0.00 -0.01 7 1 0.06 0.02 0.05 -0.11 -0.04 -0.09 0.11 0.04 0.09 8 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 9 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 11 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 12 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 13 6 0.00 0.00 -0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 14 6 -0.01 0.02 0.02 -0.02 0.03 0.02 -0.02 0.03 0.02 15 6 -0.01 -0.04 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 16 6 0.02 0.01 -0.02 -0.03 -0.01 0.02 -0.03 -0.01 0.02 17 6 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 18 1 0.03 -0.04 -0.04 -0.05 0.07 0.07 -0.05 0.07 0.07 19 1 -0.25 -0.10 0.19 0.36 0.14 -0.28 0.36 0.14 -0.28 20 1 0.15 0.50 0.00 -0.01 -0.02 0.00 -0.01 -0.02 0.00 21 1 0.16 -0.22 -0.20 0.23 -0.32 -0.28 0.23 -0.32 -0.28 22 1 -0.06 -0.02 0.05 -0.11 -0.04 0.09 -0.11 -0.04 0.09 23 8 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 24 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 25 1 -0.03 0.04 -0.04 -0.05 0.07 -0.07 0.05 -0.07 0.07 26 1 0.25 0.10 0.19 0.36 0.14 0.28 -0.36 -0.14 -0.28 27 1 -0.15 -0.50 0.00 -0.01 -0.02 -0.00 0.01 0.02 0.00 28 1 -0.16 0.22 -0.20 0.23 -0.32 0.28 -0.23 0.32 -0.28 73 74 75 B A B Frequencies -- 3187.2679 3187.3225 3201.3660 Red. masses -- 1.0942 1.0942 1.0935 Frc consts -- 6.5493 6.5493 6.6031 IR Inten -- 27.7708 0.0385 9.2812 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.02 -0.01 0.02 -0.02 -0.01 0.02 -0.01 2 6 -0.01 -0.04 0.00 0.01 0.04 -0.00 0.00 0.01 0.00 3 6 -0.02 -0.01 -0.02 0.02 0.01 0.02 0.00 0.00 0.00 4 6 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.00 0.00 -0.00 5 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 6 6 -0.01 -0.00 -0.01 0.01 0.00 0.01 -0.04 -0.02 -0.03 7 1 0.14 0.06 0.11 -0.15 -0.06 -0.11 0.49 0.20 0.38 8 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 9 8 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 10 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 11 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 6 -0.01 -0.00 0.01 -0.01 -0.00 0.01 -0.04 -0.02 0.03 14 6 0.01 -0.02 -0.02 0.01 -0.02 -0.02 -0.01 0.02 0.01 15 6 -0.01 -0.04 -0.00 -0.01 -0.04 -0.00 0.00 0.01 -0.00 16 6 -0.02 -0.01 0.02 -0.02 -0.01 0.02 0.00 0.00 -0.00 17 6 0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.00 0.00 0.00 18 1 -0.07 0.09 0.08 -0.07 0.09 0.08 0.03 -0.04 -0.04 19 1 0.27 0.10 -0.21 0.27 0.10 -0.21 -0.02 -0.01 0.01 20 1 0.13 0.45 0.00 0.13 0.45 0.00 -0.02 -0.07 0.00 21 1 -0.15 0.20 0.18 -0.15 0.20 0.18 0.11 -0.16 -0.14 22 1 0.14 0.06 -0.11 0.15 0.06 -0.11 0.49 0.20 -0.38 23 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 24 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 25 1 -0.07 0.09 -0.08 0.07 -0.09 0.08 0.03 -0.04 0.04 26 1 0.27 0.10 0.21 -0.27 -0.10 -0.21 -0.02 -0.01 -0.01 27 1 0.13 0.45 -0.00 -0.13 -0.45 0.00 -0.02 -0.07 -0.00 28 1 -0.15 0.20 -0.18 0.15 -0.20 0.18 0.11 -0.16 0.14 76 77 78 A B A Frequencies -- 3201.4169 3208.7065 3208.7210 Red. masses -- 1.0936 1.0934 1.0934 Frc consts -- 6.6037 6.6325 6.6325 IR Inten -- 1.0516 1.8737 0.9202 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 3 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 -0.01 -0.01 4 6 -0.00 0.00 -0.00 0.03 -0.04 0.03 -0.03 0.04 -0.03 5 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 6 -0.04 -0.02 -0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 7 1 0.49 0.20 0.38 0.03 0.01 0.02 -0.03 -0.01 -0.02 8 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 10 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 6 0.04 0.02 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 0.01 -0.02 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 15 6 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.01 0.01 -0.01 17 6 0.00 -0.00 -0.00 0.03 -0.04 -0.03 0.03 -0.04 -0.03 18 1 -0.03 0.04 0.04 -0.32 0.45 0.39 -0.32 0.45 0.39 19 1 0.02 0.01 -0.02 -0.14 -0.06 0.11 -0.14 -0.06 0.11 20 1 0.02 0.07 -0.00 -0.01 -0.05 -0.00 -0.01 -0.05 -0.00 21 1 -0.11 0.16 0.14 0.02 -0.02 -0.02 0.02 -0.02 -0.02 22 1 -0.49 -0.20 0.38 0.03 0.01 -0.02 0.03 0.01 -0.02 23 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 24 8 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 25 1 0.03 -0.04 0.04 -0.32 0.45 -0.39 0.32 -0.45 0.39 26 1 -0.02 -0.01 -0.02 -0.14 -0.06 -0.11 0.14 0.06 0.11 27 1 -0.02 -0.07 -0.00 -0.01 -0.05 0.00 0.01 0.05 -0.00 28 1 0.11 -0.16 0.14 0.02 -0.02 0.02 -0.02 0.02 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 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 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 8 and mass 15.99491 Atom 24 has atomic number 8 and mass 15.99491 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Molecular mass: 242.05791 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1053.484591 11188.557842 11355.413334 X 0.087048 0.996204 0.000000 Y 0.996204 -0.087048 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08222 0.00774 0.00763 Rotational constants (GHZ): 1.71312 0.16130 0.15893 Zero-point vibrational energy 546770.8 (Joules/Mol) 130.68135 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.04 32.87 45.98 54.48 103.59 (Kelvin) 185.08 216.18 239.65 294.02 393.62 492.79 496.90 582.73 591.35 591.58 646.32 650.51 657.59 725.18 911.22 911.37 980.75 1002.15 1006.89 1015.21 1024.90 1026.15 1159.53 1166.47 1230.77 1230.86 1238.41 1238.86 1358.36 1376.78 1377.50 1428.40 1428.49 1452.40 1452.50 1456.58 1468.99 1469.45 1502.52 1515.44 1520.91 1593.99 1597.36 1707.38 1707.59 1728.56 1733.21 1781.08 1792.90 1919.18 1920.91 1955.03 1955.26 2137.62 2138.27 2198.61 2198.95 2331.75 2332.04 2359.71 2359.84 2594.04 2628.44 4555.79 4555.80 4573.07 4573.08 4585.77 4585.85 4606.05 4606.12 4616.61 4616.63 Zero-point correction= 0.208254 (Hartree/Particle) Thermal correction to Energy= 0.223051 Thermal correction to Enthalpy= 0.223995 Thermal correction to Gibbs Free Energy= 0.163113 Sum of electronic and zero-point Energies= -840.389517 Sum of electronic and thermal Energies= -840.374720 Sum of electronic and thermal Enthalpies= -840.373776 Sum of electronic and thermal Free Energies= -840.434658 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 139.967 55.978 128.137 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.353 Rotational 0.889 2.981 31.882 Vibrational 138.189 50.016 53.903 Vibration 1 0.593 1.986 6.991 Vibration 2 0.593 1.985 6.370 Vibration 3 0.594 1.983 5.704 Vibration 4 0.594 1.982 5.368 Vibration 5 0.598 1.967 4.098 Vibration 6 0.611 1.925 2.966 Vibration 7 0.618 1.902 2.669 Vibration 8 0.624 1.884 2.474 Vibration 9 0.640 1.834 2.094 Vibration 10 0.676 1.722 1.573 Vibration 11 0.722 1.590 1.200 Vibration 12 0.724 1.585 1.187 Vibration 13 0.770 1.459 0.944 Vibration 14 0.775 1.446 0.923 Vibration 15 0.775 1.446 0.922 Vibration 16 0.808 1.363 0.798 Vibration 17 0.811 1.356 0.789 Vibration 18 0.815 1.345 0.775 Vibration 19 0.859 1.241 0.648 Q Log10(Q) Ln(Q) Total Bot 0.940197D-75 -75.026781 -172.755548 Total V=0 0.579852D+21 20.763317 47.809305 Vib (Bot) 0.306738D-89 -89.513232 -206.111834 Vib (Bot) 1 0.123966D+02 1.093301 2.517419 Vib (Bot) 2 0.906620D+01 0.957425 2.204553 Vib (Bot) 3 0.647813D+01 0.811450 1.868432 Vib (Bot) 4 0.546454D+01 0.737554 1.698281 Vib (Bot) 5 0.286387D+01 0.456953 1.052173 Vib (Bot) 6 0.158533D+01 0.200119 0.460792 Vib (Bot) 7 0.134940D+01 0.130141 0.299661 Vib (Bot) 8 0.121123D+01 0.083226 0.191634 Vib (Bot) 9 0.974103D+00 -0.011395 -0.026238 Vib (Bot) 10 0.705115D+00 -0.151740 -0.349395 Vib (Bot) 11 0.541274D+00 -0.266583 -0.613829 Vib (Bot) 12 0.535813D+00 -0.270987 -0.623970 Vib (Bot) 13 0.438452D+00 -0.358078 -0.824505 Vib (Bot) 14 0.430132D+00 -0.366398 -0.843663 Vib (Bot) 15 0.429913D+00 -0.366619 -0.844171 Vib (Bot) 16 0.381989D+00 -0.417949 -0.962362 Vib (Bot) 17 0.378630D+00 -0.421785 -0.971195 Vib (Bot) 18 0.373055D+00 -0.428228 -0.986031 Vib (Bot) 19 0.324914D+00 -0.488232 -1.124196 Vib (V=0) 0.189176D+07 6.276866 14.453019 Vib (V=0) 1 0.129066D+02 1.110813 2.557742 Vib (V=0) 2 0.957998D+01 0.981364 2.259675 Vib (V=0) 3 0.699740D+01 0.844937 1.945539 Vib (V=0) 4 0.598737D+01 0.777236 1.789652 Vib (V=0) 5 0.340719D+01 0.532396 1.225887 Vib (V=0) 6 0.216231D+01 0.334917 0.771176 Vib (V=0) 7 0.193906D+01 0.287590 0.662201 Vib (V=0) 8 0.181037D+01 0.257768 0.593532 Vib (V=0) 9 0.159493D+01 0.202742 0.466831 Vib (V=0) 10 0.136440D+01 0.134942 0.310715 Vib (V=0) 11 0.123687D+01 0.092324 0.212584 Vib (V=0) 12 0.123287D+01 0.090917 0.209343 Vib (V=0) 13 0.116501D+01 0.066330 0.152731 Vib (V=0) 14 0.115956D+01 0.064292 0.148037 Vib (V=0) 15 0.115941D+01 0.064238 0.147914 Vib (V=0) 16 0.112922D+01 0.052778 0.121526 Vib (V=0) 17 0.112718D+01 0.051995 0.119723 Vib (V=0) 18 0.112383D+01 0.050702 0.116747 Vib (V=0) 19 0.109630D+01 0.039928 0.091937 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.148024D+09 8.170333 18.812887 Rotational 0.207070D+07 6.316118 14.543400 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000911 0.000000259 0.000001381 2 6 -0.000000243 0.000000522 -0.000001640 3 6 0.000002540 -0.000000030 -0.000001603 4 6 -0.000004033 0.000000402 0.000004675 5 6 0.000001926 0.000002180 -0.000001754 6 6 0.000000060 -0.000000635 0.000001468 7 1 -0.000000358 -0.000000231 -0.000000290 8 6 -0.000002602 -0.000005540 -0.000006361 9 8 -0.000001093 0.000004713 0.000010176 10 8 0.000002870 -0.000008266 -0.000007098 11 6 0.000001967 0.000006810 0.000005262 12 6 -0.000003294 0.000000556 -0.000000616 13 6 0.000000909 -0.000001301 0.000000209 14 6 0.000001152 -0.000000741 -0.000000964 15 6 -0.000000789 0.000001541 -0.000000147 16 6 -0.000002584 0.000000118 0.000001527 17 6 0.000004848 -0.000002032 -0.000003263 18 1 -0.000000703 0.000000094 0.000000619 19 1 0.000000792 -0.000000570 -0.000000312 20 1 0.000000168 -0.000000854 0.000000078 21 1 -0.000000280 0.000000286 0.000000078 22 1 0.000000259 0.000000430 0.000000117 23 8 -0.000002114 0.000000186 -0.000001657 24 8 0.000000775 0.000002492 -0.000000662 25 1 0.000000748 -0.000000185 -0.000000540 26 1 -0.000000445 -0.000000126 0.000000915 27 1 0.000000334 -0.000000151 0.000000793 28 1 0.000000101 0.000000072 -0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010176 RMS 0.000002593 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005667 RMS 0.000001241 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 --- 0.00107 0.00107 0.01249 0.01545 0.01564 Eigenvalues --- 0.01663 0.01705 0.01741 0.01752 0.01784 Eigenvalues --- 0.02106 0.02107 0.02334 0.02340 0.02502 Eigenvalues --- 0.02502 0.02725 0.02731 0.02847 0.02854 Eigenvalues --- 0.02863 0.02864 0.03222 0.06555 0.06760 Eigenvalues --- 0.10930 0.10930 0.11405 0.11407 0.11847 Eigenvalues --- 0.11848 0.12427 0.12427 0.12723 0.12727 Eigenvalues --- 0.16754 0.17843 0.18688 0.18762 0.19454 Eigenvalues --- 0.19621 0.19683 0.19718 0.20092 0.20234 Eigenvalues --- 0.24032 0.25623 0.26286 0.27986 0.28770 Eigenvalues --- 0.29481 0.31246 0.34754 0.35270 0.35555 Eigenvalues --- 0.35557 0.35686 0.35807 0.35812 0.35835 Eigenvalues --- 0.36265 0.36275 0.37146 0.37556 0.41144 Eigenvalues --- 0.41320 0.41423 0.42564 0.42631 0.44946 Eigenvalues --- 0.45803 0.45901 0.46094 0.46133 0.50670 Eigenvalues --- 0.50680 0.88255 0.88746 Angle between quadratic step and forces= 62.78 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013015 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.29D-10 for atom 24. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63124 -0.00000 0.00000 -0.00000 -0.00000 2.63124 R2 2.62158 0.00000 0.00000 0.00000 0.00000 2.62159 R3 2.04682 0.00000 0.00000 0.00000 0.00000 2.04682 R4 2.63008 0.00000 0.00000 0.00000 0.00000 2.63008 R5 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 R6 2.62429 -0.00000 0.00000 -0.00001 -0.00001 2.62428 R7 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R8 2.64178 0.00000 0.00000 0.00001 0.00001 2.64179 R9 2.04299 0.00000 0.00000 0.00000 0.00000 2.04299 R10 2.64019 0.00000 0.00000 -0.00000 -0.00000 2.64019 R11 2.80935 0.00000 0.00000 0.00000 0.00000 2.80935 R12 2.04484 0.00000 0.00000 0.00000 0.00000 2.04485 R13 2.62269 0.00000 0.00000 0.00002 0.00002 2.62270 R14 2.25931 0.00000 0.00000 -0.00000 -0.00000 2.25930 R15 2.69617 0.00001 0.00000 0.00002 0.00002 2.69620 R16 2.62269 0.00000 0.00000 0.00002 0.00002 2.62270 R17 2.80935 0.00000 0.00000 0.00000 0.00000 2.80935 R18 2.25931 0.00000 0.00000 -0.00000 -0.00000 2.25930 R19 2.64019 0.00000 0.00000 -0.00000 -0.00000 2.64019 R20 2.64178 0.00000 0.00000 0.00001 0.00001 2.64179 R21 2.62158 0.00000 0.00000 0.00000 0.00000 2.62159 R22 2.04484 0.00000 0.00000 0.00000 0.00000 2.04485 R23 2.63124 -0.00000 0.00000 -0.00000 -0.00000 2.63124 R24 2.04682 0.00000 0.00000 0.00000 0.00000 2.04682 R25 2.63008 0.00000 0.00000 0.00000 0.00000 2.63008 R26 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 R27 2.62429 -0.00000 0.00000 -0.00001 -0.00001 2.62428 R28 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R29 2.04299 0.00000 0.00000 0.00000 0.00000 2.04299 A1 2.09431 -0.00000 0.00000 -0.00000 -0.00000 2.09431 A2 2.09695 0.00000 0.00000 0.00001 0.00001 2.09696 A3 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A4 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A5 2.09369 0.00000 0.00000 0.00001 0.00001 2.09370 A6 2.09301 -0.00000 0.00000 -0.00001 -0.00001 2.09301 A7 2.09767 0.00000 0.00000 0.00000 0.00000 2.09767 A8 2.09605 -0.00000 0.00000 -0.00001 -0.00001 2.09604 A9 2.08947 0.00000 0.00000 0.00000 0.00000 2.08947 A10 2.08994 0.00000 0.00000 0.00000 0.00000 2.08995 A11 2.09625 0.00000 0.00000 0.00001 0.00001 2.09626 A12 2.09697 -0.00000 0.00000 -0.00001 -0.00001 2.09696 A13 2.09340 -0.00000 0.00000 -0.00001 -0.00001 2.09339 A14 2.14812 0.00000 0.00000 0.00000 0.00000 2.14812 A15 2.04165 0.00000 0.00000 0.00000 0.00000 2.04166 A16 2.09456 0.00000 0.00000 0.00001 0.00001 2.09457 A17 2.11464 -0.00000 0.00000 -0.00001 -0.00001 2.11463 A18 2.07399 0.00000 0.00000 0.00000 0.00000 2.07399 A19 1.91720 -0.00000 0.00000 -0.00001 -0.00001 1.91719 A20 2.20939 0.00000 0.00000 0.00001 0.00001 2.20940 A21 2.15655 0.00000 0.00000 0.00000 0.00000 2.15655 A22 1.93751 -0.00000 0.00000 -0.00002 -0.00002 1.93749 A23 1.93751 -0.00000 0.00000 -0.00002 -0.00002 1.93749 A24 1.91720 -0.00000 0.00000 -0.00001 -0.00001 1.91719 A25 2.15655 0.00000 0.00000 0.00000 0.00000 2.15655 A26 2.20939 0.00000 0.00000 0.00001 0.00001 2.20940 A27 2.04165 0.00000 0.00000 0.00000 0.00000 2.04166 A28 2.14812 0.00000 0.00000 0.00000 0.00000 2.14812 A29 2.09340 -0.00000 0.00000 -0.00001 -0.00001 2.09339 A30 2.09456 0.00000 0.00000 0.00001 0.00001 2.09457 A31 2.07399 0.00000 0.00000 0.00000 0.00000 2.07399 A32 2.11464 -0.00000 0.00000 -0.00001 -0.00001 2.11463 A33 2.09431 -0.00000 0.00000 -0.00000 -0.00000 2.09431 A34 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A35 2.09695 0.00000 0.00000 0.00001 0.00001 2.09696 A36 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A37 2.09369 0.00000 0.00000 0.00001 0.00001 2.09370 A38 2.09301 -0.00000 0.00000 -0.00001 -0.00001 2.09301 A39 2.09767 0.00000 0.00000 0.00000 0.00000 2.09767 A40 2.09605 -0.00000 0.00000 -0.00001 -0.00001 2.09604 A41 2.08947 0.00000 0.00000 0.00000 0.00000 2.08947 A42 2.08994 0.00000 0.00000 0.00000 0.00000 2.08995 A43 2.09697 -0.00000 0.00000 -0.00001 -0.00001 2.09696 A44 2.09625 0.00000 0.00000 0.00001 0.00001 2.09626 D1 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D2 3.13999 0.00000 0.00000 0.00001 0.00001 3.14000 D3 -3.13949 -0.00000 0.00000 -0.00001 -0.00001 -3.13950 D4 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D5 0.00212 -0.00000 0.00000 -0.00001 -0.00001 0.00211 D6 -3.13794 -0.00000 0.00000 -0.00001 -0.00001 -3.13794 D7 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D8 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D10 3.13725 0.00000 0.00000 0.00001 0.00001 3.13726 D11 -3.14138 -0.00000 0.00000 -0.00001 -0.00001 -3.14138 D12 -0.00218 -0.00000 0.00000 -0.00000 -0.00000 -0.00219 D13 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D14 3.13529 0.00000 0.00000 0.00001 0.00001 3.13529 D15 -3.13856 -0.00000 0.00000 -0.00001 -0.00001 -3.13857 D16 -0.00391 0.00000 0.00000 0.00000 0.00000 -0.00391 D17 0.00203 -0.00000 0.00000 -0.00001 -0.00001 0.00202 D18 3.13821 0.00000 0.00000 0.00002 0.00002 3.13823 D19 -3.13262 -0.00000 0.00000 -0.00001 -0.00001 -3.13263 D20 0.00356 0.00000 0.00000 0.00001 0.00001 0.00357 D21 -0.00341 0.00000 0.00000 0.00001 0.00001 -0.00340 D22 3.13668 0.00000 0.00000 0.00001 0.00001 3.13669 D23 -3.13992 -0.00000 0.00000 -0.00001 -0.00001 -3.13993 D24 0.00017 -0.00000 0.00000 -0.00001 -0.00001 0.00017 D25 0.07355 -0.00000 0.00000 0.00001 0.00001 0.07356 D26 -3.07754 0.00000 0.00000 0.00005 0.00005 -3.07749 D27 -3.07330 -0.00000 0.00000 0.00003 0.00003 -3.07327 D28 0.05880 0.00000 0.00000 0.00007 0.00007 0.05886 D29 3.11159 -0.00000 0.00000 -0.00006 -0.00006 3.11153 D30 -0.02085 -0.00000 0.00000 -0.00010 -0.00010 -0.02095 D31 1.54023 0.00000 0.00000 0.00017 0.00017 1.54040 D32 3.11159 -0.00000 0.00000 -0.00006 -0.00006 3.11153 D33 -0.02085 -0.00000 0.00000 -0.00010 -0.00010 -0.02095 D34 -3.07330 -0.00000 0.00000 0.00003 0.00003 -3.07327 D35 0.07355 -0.00000 0.00000 0.00001 0.00001 0.07356 D36 0.05880 0.00000 0.00000 0.00007 0.00007 0.05886 D37 -3.07754 0.00000 0.00000 0.00005 0.00005 -3.07749 D38 -3.13992 -0.00000 0.00000 -0.00001 -0.00001 -3.13993 D39 0.00017 -0.00000 0.00000 -0.00001 -0.00001 0.00017 D40 -0.00341 0.00000 0.00000 0.00001 0.00001 -0.00340 D41 3.13668 0.00000 0.00000 0.00001 0.00001 3.13669 D42 3.13821 0.00000 0.00000 0.00002 0.00002 3.13823 D43 0.00356 0.00000 0.00000 0.00001 0.00001 0.00357 D44 0.00203 -0.00000 0.00000 -0.00001 -0.00001 0.00202 D45 -3.13262 -0.00000 0.00000 -0.00001 -0.00001 -3.13263 D46 0.00212 -0.00000 0.00000 -0.00001 -0.00001 0.00211 D47 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D48 -3.13794 -0.00000 0.00000 -0.00001 -0.00001 -3.13794 D49 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D50 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D51 3.13999 0.00000 0.00000 0.00001 0.00001 3.14000 D52 -3.13949 -0.00000 0.00000 -0.00001 -0.00001 -3.13950 D53 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D54 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D55 3.13725 0.00000 0.00000 0.00001 0.00001 3.13726 D56 -3.14138 -0.00000 0.00000 -0.00001 -0.00001 -3.14138 D57 -0.00218 -0.00000 0.00000 -0.00000 -0.00000 -0.00219 D58 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D59 3.13529 0.00000 0.00000 0.00001 0.00001 3.13529 D60 -3.13856 -0.00000 0.00000 -0.00001 -0.00001 -3.13857 D61 -0.00391 0.00000 0.00000 0.00000 0.00000 -0.00391 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000481 0.001800 YES RMS Displacement 0.000130 0.001200 YES Predicted change in Energy=-9.237935D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3924 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3873 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0831 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3918 -DE/DX = 0.0 ! ! R5 R(2,27) 1.0836 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3887 -DE/DX = 0.0 ! ! R7 R(3,26) 1.0831 -DE/DX = 0.0 ! ! R8 R(4,5) 1.398 -DE/DX = 0.0 ! ! R9 R(4,25) 1.0811 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3971 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4866 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0821 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3879 -DE/DX = 0.0 ! ! R14 R(8,24) 1.1956 -DE/DX = 0.0 ! ! R15 R(9,10) 1.4268 -DE/DX = 0.0 ! ! R16 R(10,11) 1.3879 -DE/DX = 0.0 ! ! R17 R(11,12) 1.4866 -DE/DX = 0.0 ! ! R18 R(11,23) 1.1956 -DE/DX = 0.0 ! ! R19 R(12,13) 1.3971 -DE/DX = 0.0 ! ! R20 R(12,17) 1.398 -DE/DX = 0.0 ! ! R21 R(13,14) 1.3873 -DE/DX = 0.0 ! ! R22 R(13,22) 1.0821 -DE/DX = 0.0 ! ! R23 R(14,15) 1.3924 -DE/DX = 0.0 ! ! R24 R(14,21) 1.0831 -DE/DX = 0.0 ! ! R25 R(15,16) 1.3918 -DE/DX = 0.0 ! ! R26 R(15,20) 1.0836 -DE/DX = 0.0 ! ! R27 R(16,17) 1.3887 -DE/DX = 0.0 ! ! R28 R(16,19) 1.0831 -DE/DX = 0.0 ! ! R29 R(17,18) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9954 -DE/DX = 0.0 ! ! A2 A(2,1,28) 120.1466 -DE/DX = 0.0 ! ! A3 A(6,1,28) 119.858 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1192 -DE/DX = 0.0 ! ! A5 A(1,2,27) 119.9598 -DE/DX = 0.0 ! ! A6 A(3,2,27) 119.9209 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1874 -DE/DX = 0.0 ! ! A8 A(2,3,26) 120.0947 -DE/DX = 0.0 ! ! A9 A(4,3,26) 119.7177 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.7449 -DE/DX = 0.0 ! ! A11 A(3,4,25) 120.1064 -DE/DX = 0.0 ! ! A12 A(5,4,25) 120.1475 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.9431 -DE/DX = 0.0 ! ! A14 A(4,5,8) 123.078 -DE/DX = 0.0 ! ! A15 A(6,5,8) 116.9782 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.0096 -DE/DX = 0.0 ! ! A17 A(1,6,7) 121.1597 -DE/DX = 0.0 ! ! A18 A(5,6,7) 118.8306 -DE/DX = 0.0 ! ! A19 A(5,8,9) 109.8475 -DE/DX = 0.0 ! ! A20 A(5,8,24) 126.5888 -DE/DX = 0.0 ! ! A21 A(9,8,24) 123.5613 -DE/DX = 0.0 ! ! A22 A(8,9,10) 111.0111 -DE/DX = 0.0 ! ! A23 A(9,10,11) 111.0111 -DE/DX = 0.0 ! ! A24 A(10,11,12) 109.8475 -DE/DX = 0.0 ! ! A25 A(10,11,23) 123.5613 -DE/DX = 0.0 ! ! A26 A(12,11,23) 126.5888 -DE/DX = 0.0 ! ! A27 A(11,12,13) 116.9782 -DE/DX = 0.0 ! ! A28 A(11,12,17) 123.078 -DE/DX = 0.0 ! ! A29 A(13,12,17) 119.9431 -DE/DX = 0.0 ! ! A30 A(12,13,14) 120.0096 -DE/DX = 0.0 ! ! A31 A(12,13,22) 118.8306 -DE/DX = 0.0 ! ! A32 A(14,13,22) 121.1597 -DE/DX = 0.0 ! ! A33 A(13,14,15) 119.9954 -DE/DX = 0.0 ! ! A34 A(13,14,21) 119.858 -DE/DX = 0.0 ! ! A35 A(15,14,21) 120.1466 -DE/DX = 0.0 ! ! A36 A(14,15,16) 120.1192 -DE/DX = 0.0 ! ! A37 A(14,15,20) 119.9598 -DE/DX = 0.0 ! ! A38 A(16,15,20) 119.9209 -DE/DX = 0.0 ! ! A39 A(15,16,17) 120.1874 -DE/DX = 0.0 ! ! A40 A(15,16,19) 120.0947 -DE/DX = 0.0 ! ! A41 A(17,16,19) 119.7177 -DE/DX = 0.0 ! ! A42 A(12,17,16) 119.7449 -DE/DX = 0.0 ! ! A43 A(12,17,18) 120.1475 -DE/DX = 0.0 ! ! A44 A(16,17,18) 120.1064 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0316 -DE/DX = 0.0 ! ! D2 D(6,1,2,27) 179.9081 -DE/DX = 0.0 ! ! D3 D(28,1,2,3) -179.8795 -DE/DX = 0.0 ! ! D4 D(28,1,2,27) -0.0029 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1214 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.7904 -DE/DX = 0.0 ! ! D7 D(28,1,6,5) -179.9673 -DE/DX = 0.0 ! ! D8 D(28,1,6,7) 0.1209 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.111 -DE/DX = 0.0 ! ! D10 D(1,2,3,26) 179.7514 -DE/DX = 0.0 ! ! D11 D(27,2,3,4) -179.9876 -DE/DX = 0.0 ! ! D12 D(27,2,3,26) -0.1252 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0366 -DE/DX = 0.0 ! ! D14 D(2,3,4,25) 179.6387 -DE/DX = 0.0 ! ! D15 D(26,3,4,5) -179.8263 -DE/DX = 0.0 ! ! D16 D(26,3,4,25) -0.2242 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.1161 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 179.8061 -DE/DX = 0.0 ! ! D19 D(25,4,5,6) -179.4858 -DE/DX = 0.0 ! ! D20 D(25,4,5,8) 0.2043 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.1954 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 179.7185 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) -179.9039 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.01 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) 4.214 -DE/DX = 0.0 ! ! D26 D(4,5,8,24) -176.3298 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) -176.0874 -DE/DX = 0.0 ! ! D28 D(6,5,8,24) 3.3688 -DE/DX = 0.0 ! ! D29 D(5,8,9,10) 178.2812 -DE/DX = 0.0 ! ! D30 D(24,8,9,10) -1.1948 -DE/DX = 0.0 ! ! D31 D(8,9,10,11) 88.2488 -DE/DX = 0.0 ! ! D32 D(9,10,11,12) 178.2812 -DE/DX = 0.0 ! ! D33 D(9,10,11,23) -1.1948 -DE/DX = 0.0 ! ! D34 D(10,11,12,13) -176.0874 -DE/DX = 0.0 ! ! D35 D(10,11,12,17) 4.214 -DE/DX = 0.0 ! ! D36 D(23,11,12,13) 3.3688 -DE/DX = 0.0 ! ! D37 D(23,11,12,17) -176.3298 -DE/DX = 0.0 ! ! D38 D(11,12,13,14) -179.9039 -DE/DX = 0.0 ! ! D39 D(11,12,13,22) 0.01 -DE/DX = 0.0 ! ! D40 D(17,12,13,14) -0.1954 -DE/DX = 0.0 ! ! D41 D(17,12,13,22) 179.7185 -DE/DX = 0.0 ! ! D42 D(11,12,17,16) 179.8061 -DE/DX = 0.0 ! ! D43 D(11,12,17,18) 0.2043 -DE/DX = 0.0 ! ! D44 D(13,12,17,16) 0.1161 -DE/DX = 0.0 ! ! D45 D(13,12,17,18) -179.4858 -DE/DX = 0.0 ! ! D46 D(12,13,14,15) 0.1214 -DE/DX = 0.0 ! ! D47 D(12,13,14,21) -179.9673 -DE/DX = 0.0 ! ! D48 D(22,13,14,15) -179.7904 -DE/DX = 0.0 ! ! D49 D(22,13,14,21) 0.1209 -DE/DX = 0.0 ! ! D50 D(13,14,15,16) 0.0316 -DE/DX = 0.0 ! ! D51 D(13,14,15,20) 179.9081 -DE/DX = 0.0 ! ! D52 D(21,14,15,16) -179.8795 -DE/DX = 0.0 ! ! D53 D(21,14,15,20) -0.0029 -DE/DX = 0.0 ! ! D54 D(14,15,16,17) -0.111 -DE/DX = 0.0 ! ! D55 D(14,15,16,19) 179.7514 -DE/DX = 0.0 ! ! D56 D(20,15,16,17) -179.9876 -DE/DX = 0.0 ! ! D57 D(20,15,16,19) -0.1252 -DE/DX = 0.0 ! ! D58 D(15,16,17,12) 0.0366 -DE/DX = 0.0 ! ! D59 D(15,16,17,18) 179.6387 -DE/DX = 0.0 ! ! D60 D(19,16,17,12) -179.8263 -DE/DX = 0.0 ! ! D61 D(19,16,17,18) -0.2242 -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 0.483125D+00 0.122798D+01 0.409611D+01 x 0.170811D+00 0.434157D+00 0.144819D+01 y -0.341621D+00 -0.868314D+00 -0.289639D+01 z 0.295853D+00 0.751982D+00 0.250834D+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 0.183912D+03 0.272530D+02 0.303231D+02 aniso 0.138011D+03 0.204511D+02 0.227549D+02 xx 0.249368D+03 0.369526D+02 0.411153D+02 yx 0.117706D+02 0.174423D+01 0.194072D+01 yy 0.138820D+03 0.205711D+02 0.228884D+02 zx -0.533277D+02 -0.790235D+01 -0.879255D+01 zy -0.606992D+00 -0.899469D-01 -0.100079D+00 zz 0.163549D+03 0.242354D+02 0.269655D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.68352100 -0.05771838 0.11309904 6 -0.25886514 1.86115297 1.64713902 6 1.36802886 3.23762557 3.18852100 6 3.93692036 2.70157831 3.20741625 6 4.88485734 0.77350236 1.67022816 6 3.24815490 -0.60113936 0.12033434 1 4.01962473 -2.08028679 -1.06218308 6 7.60751321 0.08763723 1.57439919 8 8.94460220 1.50254997 3.33186706 8 11.55494551 0.82767437 3.33186706 6 12.89203450 2.24258710 1.57439919 6 15.61469036 1.55672197 1.67022816 6 17.25139280 2.93136369 0.12033434 6 19.81602670 2.38794271 0.11309904 6 20.75841284 0.46907136 1.64713902 6 19.13151885 -0.90740124 3.18852100 6 16.56262734 -0.37135397 3.20741625 1 15.29953669 -1.44944530 4.39743092 1 19.86428372 -2.40493788 4.37583395 1 22.76141485 0.04365172 1.63853080 1 21.08084927 3.45723442 -1.08953346 1 16.47992297 4.41051112 -1.06218308 8 11.93818532 3.78386055 0.22565311 8 8.56136238 -1.45363622 0.22565311 1 5.20001102 3.77966963 4.39743092 1 0.63526398 4.73516221 4.37583395 1 -2.26186714 2.28657262 1.63853080 1 -0.58130157 -1.12701009 -1.08953346 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.483125D+00 0.122798D+01 0.409611D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.483125D+00 0.122798D+01 0.409611D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.183912D+03 0.272530D+02 0.303231D+02 aniso 0.138011D+03 0.204511D+02 0.227549D+02 xx 0.274202D+03 0.406325D+02 0.452098D+02 yx -0.143765D+02 -0.213038D+01 -0.237036D+01 yy 0.144075D+03 0.213497D+02 0.237547D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.133461D+03 0.197768D+02 0.220047D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C14H10O4\BESSELMAN\09-M ar-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C14H10O4 benzoyl peroxide\\0,1\C,0.350086677,-0.007309 1335,-0.1128287776\C,0.3345081369,0.0418924032,1.2786080669\C,1.530000 1635,0.1011367418,1.9887739716\C,2.7435636798,0.1091433944,1.313696244 9\C,2.7605076576,0.0582148795,-0.0832434961\C,1.5587853361,0.002019180 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THERE ARE TWO THINGS THAT EVERYBODY THINKS THEY CAN DO BETTER THAN ANYONE ELSE - PUNCH THE FIRE, AND EDIT A DAILY PAPER. -- UNCLE ESEK, "CENTURY MAGAZINE", 1885 Job cpu time: 0 days 2 hours 27 minutes 30.1 seconds. Elapsed time: 0 days 2 hours 28 minutes 9.9 seconds. File lengths (MBytes): RWF= 433 Int= 0 D2E= 0 Chk= 25 Scr= 1 Normal termination of Gaussian 16 at Sat Mar 9 14:23:35 2024.